From 214531dbb02be32ec3bdd093f03755d8ecf96968 Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Tue, 24 Oct 2023 18:27:20 +0200 Subject: [PATCH 1/4] nequip model --- config/nequip.yaml | 344 +++ dvc.lock | 504 ++-- dvc.yaml | 2280 +++++++------- main.ipynb | 2678 +---------------- nodes/final/BoxScale/node-meta.json | 2 +- nodes/final/ForceDecomposition/node-meta.json | 2 +- .../final/ForceDecomposition/rot_forces.json | 12 +- .../ForceDecomposition/trans_forces.json | 12 +- .../final/ForceDecomposition/vib_forces.json | 12 +- .../wasserstein_distance.json | 24 +- nodes/final/MLModel/metrics.json | 39 + nodes/final/MLModel/node-meta.json | 1 + nodes/final/Prediction/node-meta.json | 2 +- .../PredictionMetrics/deviat_stress.json | 12 +- nodes/final/PredictionMetrics/energy.json | 12 +- nodes/final/PredictionMetrics/forces.json | 12 +- .../final/PredictionMetrics/hydro_stress.json | 12 +- nodes/final/PredictionMetrics/node-meta.json | 2 +- nodes/final/PredictionMetrics/stress.json | 12 +- params.yaml | 11 + zntrack.json | 503 ++++ 21 files changed, 2512 insertions(+), 3976 deletions(-) create mode 100644 config/nequip.yaml create mode 100644 nodes/final/MLModel/metrics.json create mode 100644 nodes/final/MLModel/node-meta.json diff --git a/config/nequip.yaml b/config/nequip.yaml new file mode 100644 index 0000000..1b5966e --- /dev/null +++ b/config/nequip.yaml @@ -0,0 +1,344 @@ +# IMPORTANT: READ THIS + +# This is a full yaml file with all nequip options. +# It is primarily intented to serve as documentation/reference for all options +# For a simpler yaml file containing all necessary features to get you started, we strongly recommend to start with configs/example.yaml + +# Two folders will be used during the training: 'root'/process and 'root'/'run_name' +# run_name contains logfiles and saved models +# process contains processed data sets +# if 'root'/'run_name' exists, 'root'/'run_name'_'year'-'month'-'day'-'hour'-'min'-'s' will be used instead. +seed: 123 # model seed +dataset_seed: 456 # data set seed +append: true # set true if a restarted run should append to the previous log file +default_dtype: float32 # type of float to use, e.g. float32 and float64 +allow_tf32: false # whether to use TensorFloat32 if it is available +# device: cuda # which device to use. Default: automatically detected cuda or "cpu" + +# == network == + +# `model_builders` defines a series of functions that will be called to construct the model +# each model builder has the opportunity to update the model, the config, or both +# model builders from other packages are allowed (see mir-group/allegro for an example); those from `nequip.model` don't require a prefix +# these are the default model builders: +model_builders: + - SimpleIrrepsConfig # update the config with all the irreps for the network if using the simplified `l_max` / `num_features` / `parity` syntax + - EnergyModel # build a full NequIP model + - PerSpeciesRescale # add per-atom / per-species scaling and shifting to the NequIP model before the total energy sum + - StressForceOutput # wrap the energy model in a module that uses autodifferention to compute the forces + - RescaleEnergyEtc # wrap the entire model in the appropriate global rescaling of the energy, forces, etc. +# ^ global rescaling blocks must always go last! + +r_max: 5.0 # cutoff radius in length units, here Angstrom, this is an important hyperparamter to scan +num_layers: 3 # number of interaction blocks, we find 3-5 to work best + +l_max: 2 # the maximum irrep order (rotation order) for the network's features, l=1 is a good default, l=2 is more accurate but slower +parity: true # whether to include features with odd mirror parityy; often turning parity off gives equally good results but faster networks, so do consider this +num_features: 64 # the multiplicity of the features, 32 is a good default for accurate network, if you want to be more accurate, go larger, if you want to be faster, go lower + +# alternatively, the irreps of the features in various parts of the network can be specified directly: +# the following options use e3nn irreps notation +# either these four options, or the above three options, should be provided--- they cannot be mixed. +# chemical_embedding_irreps_out: 32x0e # irreps for the chemical embedding of species +# feature_irreps_hidden: 32x0o + 32x0e + 32x1o + 32x1e # irreps used for hidden features, here we go up to lmax=1, with even and odd parities; for more accurate but slower networks, use l=2 or higher, smaller number of features is faster +# irreps_edge_sh: 0e + 1o # irreps of the spherical harmonics used for edges. If a single integer, indicates the full SH up to L_max=that_integer +# conv_to_output_hidden_irreps_out: 16x0e # irreps used in hidden layer of output block + +nonlinearity_type: gate # may be 'gate' or 'norm', 'gate' is recommended +resnet: + false # set true to make interaction block a resnet-style update + # the resnet update will only be applied when the input and output irreps of the layer are the same + +# scalar nonlinearities to use — available options are silu, ssp (shifted softplus), tanh, and abs. +# Different nonlinearities are specified for e (even) and o (odd) parity; +# note that only tanh and abs are correct for o (odd parity). +# silu typically works best for even +nonlinearity_scalars: + e: silu + o: tanh + +nonlinearity_gates: + e: silu + o: tanh + +# radial network basis +num_basis: 8 # number of basis functions used in the radial basis, 8 usually works best +BesselBasis_trainable: true # set true to train the bessel weights +PolynomialCutoff_p: 6 # p-exponent used in polynomial cutoff function, smaller p corresponds to stronger decay with distance + +# radial network +invariant_layers: 2 # number of radial layers, usually 1-3 works best, smaller is faster +invariant_neurons: 64 # number of hidden neurons in radial function, smaller is faster +avg_num_neighbors: auto # number of neighbors to divide by, null => no normalization, auto computes it based on dataset +use_sc: true # use self-connection or not, usually gives big improvement + +# to specify different parameters for each convolutional layer, try examples below +# layer1_use_sc: true # use "layer{i}_" prefix to specify parameters for only one of the layer, +# priority for different definitions: +# invariant_neurons < InteractionBlock_invariant_neurons < layer{i}_invariant_neurons + +# data set +# there are two options to specify a dataset, npz or ase +# npz works with npz files, ase can ready any format that ase.io.read can read +# in most cases working with the ase option and an extxyz file is by far the simplest way to do it and we strongly recommend using this +# simply provide a single extxyz file that contains the structures together with energies and forces (generated with ase.io.write(atoms, format='extxyz', append=True)) + +# # for extxyz file +# dataset: ase +# dataset_file_name: H2.extxyz +# ase_args: +# format: extxyz +# include_keys: +# - user_label +# key_mapping: +# user_label: label0 + +# alternatively, you can read directly from a VASP OUTCAR file (this will only read that single OUTCAR) +# # for VASP OUTCAR, the yaml input should be +# dataset: ase +# dataset_file_name: OUTCAR +# ase_args: +# format: vasp-out +# important VASP note: the ase vasp parser stores the potential energy to "free_energy" instead of "energy". +# Here, the key_mapping maps the external name (key) to the NequIP default name (value) +# key_mapping: +# free_energy: total_energy + +# npz example +# the keys used need to be stated at least once in key_mapping, npz_fixed_field_keys or include_keys +# key_mapping is used to map the key in the npz file to the NequIP default values (see data/_key.py) +# all arrays are expected to have the shape of (nframe, natom, ?) except the fixed fields +# note that if your data set uses pbc, you need to also pass an array that maps to the nequip "pbc" key + +# A list of chemical species found in the data. The NequIP atom types will be named after the chemical symbols and ordered by atomic number in ascending order. +# (In this case, NequIP's internal atom type 0 will be named H and type 1 will be named C.) +# Atoms in the input will be assigned NequIP atom types according to their atomic numbers. + +# Alternatively, you may explicitly specify which chemical species in the input will map to NequIP atom type 0, which to atom type 1, and so on. +# Other than providing an explicit order for the NequIP atom types, this option behaves the same as `chemical_symbols` +# chemical_symbol_to_type: +# H: 0 +# C: 1 + +# Alternatively, if the dataset has type indices, you may give the names for the types in order: +# (this also sets the number of types) +# type_names: +# - my_type +# - atom +# - thing + +# As an alternative option to npz, you can also pass data ase ASE Atoms-objects +# This can often be easier to work with, simply make sure the ASE Atoms object +# has a calculator for which atoms.get_potential_energy() and atoms.get_forces() are defined +# dataset: ase +# dataset_file_name: xxx.xyz # need to be a format accepted by ase.io.read +# ase_args: # any arguments needed by ase.io.read +# format: extxyz + +# If you want to use a different dataset for validation, you can specify +# the same types of options using a `validation_` prefix: +# validation_dataset: ase +# validation_dataset_file_name: xxx.xyz # need to be a format accepted by ase.io.read + +# logging +wandb: false # we recommend using wandb for logging + +# see https://docs.wandb.ai/ref/python/watch +# wandb_watch_kwargs: +# log: all +# log_freq: 1 +# log_graph: true + +verbose: info # the same as python logging, e.g. warning, info, debug, error. case insensitive +log_batch_freq: 1 # batch frequency, how often to print training errors withinin the same epoch +log_epoch_freq: 1 # epoch frequency, how often to print +save_checkpoint_freq: -1 # frequency to save the intermediate checkpoint. no saving of intermediate checkpoints when the value is not positive. +save_ema_checkpoint_freq: -1 # frequency to save the intermediate ema checkpoint. no saving of intermediate checkpoints when the value is not positive. + +# training +learning_rate: 0.005 # learning rate, we found values between 0.01 and 0.005 to work best - this is often one of the most important hyperparameters to tune +batch_size: 4 # batch size, we found it important to keep this small for most applications including forces (1-5); for energy-only training, higher batch sizes work better +validation_batch_size: 6 # batch size for evaluating the model during validation. This does not affect the training results, but using the highest value possible (<=n_val) without running out of memory will speed up your training. +max_epochs: 100000 # stop training after _ number of epochs, we set a very large number here, it won't take this long in practice and we will use early stopping instead +train_val_split: random # can be random or sequential. if sequential, first n_train elements are training, next n_val are val, else random, usually random is the right choice +shuffle: true # If true, the data loader will shuffle the data, usually a good idea +metrics_key: validation_loss # metrics used for scheduling and saving best model. Options: `set`_`quantity`, set can be either "train" or "validation, "quantity" can be loss or anything that appears in the validation batch step header, such as f_mae, f_rmse, e_mae, e_rmse +use_ema: true # if true, use exponential moving average on weights for val/test, usually helps a lot with training, in particular for energy errors +ema_decay: 0.99 # ema weight, typically set to 0.99 or 0.999 +ema_use_num_updates: true # whether to use number of updates when computing averages +report_init_validation: true # if True, report the validation error for just initialized model + +# early stopping based on metrics values. +# LR, wall and any keys printed in the log file can be used. +# The key can start with Training or validation. If not defined, the validation value will be used. +early_stopping_patiences: # stop early if a metric value stopped decreasing for n epochs + validation_loss: 50 + +early_stopping_delta: # If delta is defined, a decrease smaller than delta will not be considered as a decrease + validation_loss: 0.005 + +early_stopping_cumulative_delta: false # If True, the minimum value recorded will not be updated when the decrease is smaller than delta + +early_stopping_lower_bounds: # stop early if a metric value is lower than the bound + LR: 1.0e-5 + +early_stopping_upper_bounds: # stop early if a metric value is higher than the bound + cumulative_wall: 1.0e+100 + +# loss function +loss_coeffs: # different weights to use in a weighted loss functions + forces: 1 # if using PerAtomMSELoss, a default weight of 1:1 on each should work well + total_energy: + - 1 + - PerAtomMSELoss +# note that the ratio between force and energy loss matters for the training process. One may consider using 1:1 with the PerAtomMSELoss. If the energy loss still significantly dominate the loss function at the initial epochs, tune the energy loss weight lower helps the training a lot. + +# # default loss function is MSELoss, the name has to be exactly the same as those in torch.nn. +# the only supprted targets are forces and total_energy + +# here are some example of more ways to declare different types of loss functions, depending on your application: +# loss_coeffs: +# total_energy: MSELoss +# +# loss_coeffs: +# total_energy: +# - 3.0 +# - MSELoss +# +# loss_coeffs: +# total_energy: +# - 1.0 +# - PerAtomMSELoss +# +# loss_coeffs: +# forces: +# - 1.0 +# - PerSpeciesL1Loss +# +# loss_coeffs: total_energy +# +# loss_coeffs: +# total_energy: +# - 3.0 +# - L1Loss +# forces: 1.0 + +# output metrics +metrics_components: + - - forces # key + - mae # "rmse" or "mae" + - - forces + - rmse + - - forces + - mae + - PerSpecies: True # if true, per species contribution is counted separately + report_per_component: False # if true, statistics on each component (i.e. fx, fy, fz) will be counted separately + - - forces + - rmse + - PerSpecies: True + report_per_component: False + - - total_energy + - mae + - - total_energy + - mae + - PerAtom: True # if true, energy is normalized by the number of atoms + +# optimizer, may be any optimizer defined in torch.optim +# the name `optimizer_name`is case sensitive +# IMPORTANT: for NequIP (not for Allegro), we find that in most cases AMSGrad strongly improves +# out-of-distribution generalization over Adam. We highly recommed trying both AMSGrad (by setting +# optimizer_amsgrad: true) and Adam (by setting optimizer_amsgrad: false) +optimizer_name: Adam +optimizer_amsgrad: true +# optimizer_betas: !!python/tuple +# - 0.9 +# - 0.999 +optimizer_eps: 1.0e-08 +optimizer_weight_decay: 0 + +# gradient clipping using torch.nn.utils.clip_grad_norm_ +# see https://pytorch.org/docs/stable/generated/torch.nn.utils.clip_grad_norm_.html#torch.nn.utils.clip_grad_norm_ +# setting to inf or null disables it +max_gradient_norm: null + +# lr scheduler, currently only supports the two options listed below, if you need more please file an issue +# first: on-plateau, reduce lr by factory of lr_scheduler_factor if metrics_key hasn't improved for lr_scheduler_patience epoch +lr_scheduler_name: ReduceLROnPlateau +lr_scheduler_patience: 100 +lr_scheduler_factor: 0.5 + +# second, cosine annealing with warm restart +# lr_scheduler_name: CosineAnnealingWarmRestarts +# lr_scheduler_T_0: 10000 +# lr_scheduler_T_mult: 2 +# lr_scheduler_eta_min: 0 +# lr_scheduler_last_epoch: -1 + +# we provide a series of options to shift and scale the data +# these are for advanced use and usually the defaults work very well +# the default is to scale the energies and forces by scaling them by the force standard deviation and to shift the energy by its mean +# in certain cases, it can be useful to have a trainable shift/scale and to also have species-dependent shifts/scales for each atom + +per_species_rescale_scales_trainable: false +# whether the scales are trainable. Defaults to False. Optional +per_species_rescale_shifts_trainable: false +# whether the shifts are trainable. Defaults to False. Optional +per_species_rescale_shifts: dataset_per_atom_total_energy_mean +# initial atomic energy shift for each species. default to the mean of per atom energy. Optional +# the value can be a constant float value, an array for each species, or a string +# string option include: +# * "dataset_per_atom_total_energy_mean", which computes the per atom average +# * "dataset_per_species_total_energy_mean", which automatically compute the per atom energy mean using a GP model +per_species_rescale_scales: dataset_forces_rms +# initial atomic energy scale for each species. Optional. +# the value can be a constant float value, an array for each species, or a string +# string option include: +# * "dataset_per_atom_total_energy_std", which computes the per atom energy std +# * "dataset_per_species_total_energy_std", which uses the GP model uncertainty +# * "dataset_per_species_forces_rms", which compute the force rms for each species +# If not provided, defaults to dataset_per_species_force_rms or dataset_per_atom_total_energy_std, depending on whether forces are being trained. +# per_species_rescale_kwargs: +# total_energy: +# alpha: 0.001 +# max_iteration: 20 +# stride: 100 +# keywords for ridge regression decomposition of per specie energy. Optional. Defaults to 0.001. The value should be in the range of 1e-3 to 1e-2 +# per_species_rescale_arguments_in_dataset_units: True +# if explicit numbers are given for the shifts/scales, this parameter must specify whether the given numbers are unitless shifts/scales or are in the units of the dataset. If ``True``, any global rescalings will correctly be applied to the per-species values. + +# global energy shift and scale +# When "dataset_total_energy_mean", the mean energy of the dataset. When None, disables the global shift. When a number, used directly. +# Warning: if this value is not None, the model is no longer size extensive +global_rescale_shift: null + +# global energy scale. When "dataset_force_rms", the RMS of force components in the dataset. When "dataset_total_energy_std", the stdev of energies in the dataset. When null, disables the global scale. When a number, used directly. +# If not provided, defaults to either dataset_force_rms or dataset_total_energy_std, depending on whether forces are being trained. +global_rescale_scale: dataset_forces_rms + +# whether the shift of the final global energy rescaling should be trainable +global_rescale_shift_trainable: false + +# whether the scale of the final global energy rescaling should be trainable +global_rescale_scale_trainable: false +# # full block needed for per specie rescale +# global_rescale_shift: null +# global_rescale_shift_trainable: false +# global_rescale_scale: dataset_forces_rms +# global_rescale_scale_trainable: false +# per_species_rescale_shifts_trainable: false +# per_species_rescale_scales_trainable: true +# per_species_rescale_shifts: dataset_per_species_total_energy_mean +# per_species_rescale_scales: dataset_per_species_forces_rms + +# # full block needed for global rescale +# global_rescale_shift: dataset_total_energy_mean +# global_rescale_shift_trainable: false +# global_rescale_scale: dataset_forces_rms +# global_rescale_scale_trainable: false +# per_species_rescale_trainable: false +# per_species_rescale_shifts: null +# per_species_rescale_scales: null + +# Options for e3nn's set_optimization_defaults. 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- path: nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 7732bf23f0f9ca15d1076073951936c4 size: 198176 - - path: nodes/AL2_4/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k hash: md5 md5: 4c65d69935debbe96dac3f8c5a1f6300.dir size: 21919434 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json hash: md5 md5: b74f83f949256661c2035cb04b866077 size: 48 - - path: nodes/AL2_5/ASEGeoOpt_2/model_outs + - path: nodes/AL2_5/ASEGeoOpt_1/model_outs hash: md5 md5: f5fb797183a0cfd3e3d0d2b63e248c42.dir size: 42928374 nfiles: 5 - - path: nodes/AL2_5/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_5/ASEGeoOpt_1/node-meta.json hash: md5 md5: e4c3eb82d0437e73051ee8742c6afdca size: 48 - - path: nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: d5ac6e11c149a6788591c20f928cb95a size: 106432 - - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint/atoms.h5 hash: md5 md5: 0359ec43bad975ee7dc19092b959c81c size: 656216 - - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_5/CP2KSinglePoint/cp2k hash: md5 md5: adb7013fc666d59185a6f60c5634674a.dir size: 23113599 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint/node-meta.json hash: md5 md5: 3896fe52c15abe346b49ff23f1bd7ab4 size: 48 - - path: nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 95f0fe27ad8a3e9093ecbc26e9eaec80 size: 198176 - - path: nodes/AL2_5/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k hash: md5 md5: bceb4565a84f6b7f44f02b78d688ba62.dir size: 21904836 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 515cfe90c34f5635b71f57ff5b9e179f size: 48 params: params.yaml: final_MLModel: - jax_enable_x64: true use_energy: true use_forces: true use_stresses: false - config/apax_final.yaml: - data: - batch_size: 8 - scale_method: per_element_force_rms_scale - shift_method: per_element_regression_shift - shift_options: - energy_regularisation: 1.0 - valid_batch_size: 100 - loss: - - name: energy - - name: forces - weight: 4.0 - - name: stress - weight: 0.2 - metrics: - - name: energy - reductions: + config/nequip.yaml: + BesselBasis_trainable: true + PolynomialCutoff_p: 6 + allow_tf32: false + append: true + avg_num_neighbors: auto + batch_size: 4 + dataset_seed: 456 + default_dtype: float32 + early_stopping_cumulative_delta: false + early_stopping_delta: + validation_loss: 0.005 + early_stopping_lower_bounds: + LR: 1e-05 + early_stopping_patiences: + validation_loss: 50 + early_stopping_upper_bounds: + cumulative_wall: 1e+100 + ema_decay: 0.99 + ema_use_num_updates: true + global_rescale_scale: dataset_forces_rms + global_rescale_scale_trainable: false + global_rescale_shift: + global_rescale_shift_trainable: false + invariant_layers: 2 + invariant_neurons: 64 + l_max: 2 + learning_rate: 0.005 + log_batch_freq: 1 + log_epoch_freq: 1 + loss_coeffs: + forces: 1 + total_energy: + - 1 + - PerAtomMSELoss + lr_scheduler_factor: 0.5 + lr_scheduler_name: ReduceLROnPlateau + lr_scheduler_patience: 100 + max_epochs: 100000 + max_gradient_norm: + metrics_components: + - - forces - mae - - name: forces - reductions: + - - forces + - rmse + - - forces - mae - - name: stress - reductions: + - PerSpecies: true + report_per_component: false + - - forces + - rmse + - PerSpecies: true + report_per_component: false + - - total_energy - mae - model: - n_basis: 7 - n_radial: 5 - nn: - - 512 - - 512 - r_max: 5.5 - r_min: 0.7 - b_init: zeros - emb_init: uniform - calc_stress: true - use_zbl: true - descriptor_dtype: fp32 - readout_dtype: fp32 - scale_shift_dtype: fp32 - n_epochs: 2048 - optimizer: - opt_name: adam - emb_lr: 0.01 - nn_lr: 0.005 - scale_lr: 0.001 - shift_lr: 0.05 - zbl_lr: 0.001 - seed: 5 - outs: - - path: nodes/final/MLModel/apax_model + - - total_energy + - mae + - PerAtom: true + metrics_key: validation_loss + model_builders: + - SimpleIrrepsConfig + - EnergyModel + - PerSpeciesRescale + - StressForceOutput + - RescaleEnergyEtc + nonlinearity_gates: + e: silu + o: tanh + nonlinearity_scalars: + e: silu + o: tanh + nonlinearity_type: gate + num_basis: 8 + num_features: 64 + num_layers: 3 + optimizer_amsgrad: true + optimizer_eps: 1e-08 + optimizer_name: Adam + optimizer_weight_decay: 0 + parity: true + per_species_rescale_scales: dataset_forces_rms + per_species_rescale_scales_trainable: false + per_species_rescale_shifts: dataset_per_atom_total_energy_mean + per_species_rescale_shifts_trainable: false + r_max: 5.0 + report_init_validation: true + resnet: false + save_checkpoint_freq: -1 + save_ema_checkpoint_freq: -1 + seed: 123 + shuffle: true + train_val_split: random + use_ema: true + use_sc: true + validation_batch_size: 6 + verbose: info + wandb: false + outs: + - path: nodes/final/MLModel/deployed_model.pth + hash: md5 + md5: 0d1aa29f6dbf313c7a607ff12090f180 + size: 3878783 + - path: nodes/final/MLModel/metrics.json hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + md5: cd8c42061986c4db3c64fd7d0321441d + size: 1202 + - path: nodes/final/MLModel/metrics_batch_train.csv hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json + md5: 5385f6c8312fc1098632e3405842a086 + size: 2947729 + - path: nodes/final/MLModel/metrics_batch_val.csv hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: b5c7f733095a765acb3ddcc2819495e3 + size: 637531 + - path: nodes/final/MLModel/metrics_epoch.csv + hash: md5 + md5: 3cc3a3891c74481517c95574d4049b31 + size: 59044 + - path: nodes/final/MLModel/model + hash: md5 + md5: bddd1093abcb9b998d16fb6e0d0f2042.dir + size: 254740801 + nfiles: 15 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 56730ea155e0f21c663626a1bd25db64 size: 48 - - path: nodes/final/MLModel/train.log - hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + - path: nodes/final/MLModel/train.extxyz hash: md5 md5: 62aefae4f1f98b786fd0043520826f43 size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/validation.extxyz hash: md5 md5: a8f3d00578a4b86fc83b048a1d86dbfb size: 5762003 final_BoxScale: cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale deps: - - path: nodes/final/BoxScale_mapping/node-meta.json + - path: nodes/final/MLModel/deployed_model.pth hash: md5 - md5: 9ffafdbcab2c5aea9b5712e3144dd2fc - size: 48 - - path: nodes/final/MLModel/apax_model + md5: 0d1aa29f6dbf313c7a607ff12090f180 + size: 3878783 + - path: nodes/final/MLModel/metrics.json hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + md5: cd8c42061986c4db3c64fd7d0321441d + size: 1202 + - path: nodes/final/MLModel/metrics_batch_train.csv hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json + md5: 5385f6c8312fc1098632e3405842a086 + size: 2947729 + - path: nodes/final/MLModel/metrics_batch_val.csv hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: b5c7f733095a765acb3ddcc2819495e3 + size: 637531 + - path: nodes/final/MLModel/metrics_epoch.csv + hash: md5 + md5: 3cc3a3891c74481517c95574d4049b31 + size: 59044 + - path: nodes/final/MLModel/model + hash: md5 + md5: bddd1093abcb9b998d16fb6e0d0f2042.dir + size: 254740801 + nfiles: 15 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 56730ea155e0f21c663626a1bd25db64 size: 48 - - path: nodes/final/MLModel/train.log - hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + - path: nodes/final/MLModel/train.extxyz hash: md5 md5: 62aefae4f1f98b786fd0043520826f43 size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/validation.extxyz hash: md5 md5: a8f3d00578a4b86fc83b048a1d86dbfb size: 5762003 @@ -10578,10 +10638,6 @@ stages: hash: md5 md5: d89e91d7c8372f173b0297fb5e2d6cf2 size: 10251752 - - path: nodes/volume_scan/ASEMD/velocities_cache.json - hash: md5 - md5: 899fb4c51d0d5a1f6794680c0815d7e9 - size: 6 params: params.yaml: final_BoxScale: @@ -10589,19 +10645,21 @@ stages: num: 50 start: 0.9 stop: 1.7 + final_BoxScale+mapping: + frozen: false outs: - path: nodes/final/BoxScale/atoms.h5 hash: md5 - md5: 289cab053a5a9eb72e55eba6c44f577c - size: 1633472 + md5: 04e167b87aa97d93eca7bdbfed135ffe + size: 1799960 - path: nodes/final/BoxScale/energies.csv hash: md5 - md5: 114ef29364c2dd3fe8082ff3a75ba991 - size: 2022 + md5: 208fffa83890547361ddeb2778e00bd4 + size: 1825 - path: nodes/final/BoxScale/energy.png hash: md5 - md5: 1310c235e90d99ad67ad4e66bc8668b4 - size: 26394 + md5: 575c1753a4423981a2d27fdc16024069 + size: 24572 - path: nodes/final/BoxScale/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -10609,218 +10667,226 @@ stages: nfiles: 1 - path: nodes/final/BoxScale/node-meta.json hash: md5 - md5: 0707a8cb404d1e428a12f9a02a666e3e + md5: cf85c36a78a76d1a4199acf37d35ef6b size: 48 final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: - - path: nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: e20d91c6694397081f24a41761f45fd5 size: 198176 - - path: nodes/AL2_2/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k hash: md5 md5: 7b301ecfe32366e09c3211de4ab47c97.dir size: 21896712 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 1325e74d56c131396083d3b48a28e860 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/node-meta.json + - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json hash: md5 md5: 8ec4bc4560aa31731b75be1fd7dd65e7 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json hash: md5 - md5: 8d1495b6f77cfc130be96dd5ea945438 + md5: 1955e8698196c9513df86ab86c35659e size: 1391 - - path: nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 80ba392527cfe3c1385c78fc4efe89af size: 198176 - - path: nodes/AL2_3/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k hash: md5 md5: 05126fff87b8b8f99fc3e270b560a95d.dir size: 21914164 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 2c568b8f68427b61e5f2a289bcb719cf size: 48 - - path: nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 7732bf23f0f9ca15d1076073951936c4 size: 198176 - - path: nodes/AL2_4/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k hash: md5 md5: 4c65d69935debbe96dac3f8c5a1f6300.dir size: 21919434 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json hash: md5 md5: b74f83f949256661c2035cb04b866077 size: 48 - - path: nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 95f0fe27ad8a3e9093ecbc26e9eaec80 size: 198176 - - path: nodes/AL2_5/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k hash: md5 md5: bceb4565a84f6b7f44f02b78d688ba62.dir size: 21904836 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 515cfe90c34f5635b71f57ff5b9e179f size: 48 - - path: nodes/final/MLModel/apax_model - hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + - path: nodes/final/MLModel/deployed_model.pth hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 + md5: 0d1aa29f6dbf313c7a607ff12090f180 + size: 3878783 - path: nodes/final/MLModel/metrics.json hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: cd8c42061986c4db3c64fd7d0321441d + size: 1202 + - path: nodes/final/MLModel/metrics_batch_train.csv + hash: md5 + md5: 5385f6c8312fc1098632e3405842a086 + size: 2947729 + - path: nodes/final/MLModel/metrics_batch_val.csv + hash: md5 + md5: b5c7f733095a765acb3ddcc2819495e3 + size: 637531 + - path: nodes/final/MLModel/metrics_epoch.csv + hash: md5 + md5: 3cc3a3891c74481517c95574d4049b31 + size: 59044 + - path: nodes/final/MLModel/model + hash: md5 + md5: bddd1093abcb9b998d16fb6e0d0f2042.dir + size: 254740801 + nfiles: 15 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 56730ea155e0f21c663626a1bd25db64 size: 48 - - path: nodes/final/MLModel/train.log - hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + - path: nodes/final/MLModel/train.extxyz hash: md5 md5: 62aefae4f1f98b786fd0043520826f43 size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/validation.extxyz hash: md5 md5: a8f3d00578a4b86fc83b048a1d86dbfb size: 5762003 outs: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: 14c7060da85aab6f6409903258e7ab99 + size: 2715624 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 32bbc4f470d25b3a09d03110a1127aa2 size: 48 final_ForceDecomposition: cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: 14c7060da85aab6f6409903258e7ab99 + size: 2715624 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 32bbc4f470d25b3a09d03110a1127aa2 size: 48 outs: - path: nodes/final/ForceDecomposition/histogram.png hash: md5 - md5: 040028d00661e8b002251db4be01353c - size: 122751 + md5: 9bff5a381bd0e68e645bd4aade69194f + size: 122356 - path: nodes/final/ForceDecomposition/node-meta.json hash: md5 - md5: c6a9266fb8760601c6a4e6b66f8552bf + md5: 9ccbb9206ed8d574ece451ca1db32402 size: 48 - path: nodes/final/ForceDecomposition/rot_force.png hash: md5 - md5: 5b4278ca070ad98613d90612b01d204b - size: 55711 + md5: 193a93fa53011c17d8c9c1050b28eb06 + size: 55742 - path: nodes/final/ForceDecomposition/rot_forces.json hash: md5 - md5: 6c65883e969a12eb7f993e42e2bc086e - size: 190 + md5: 0424ebbf1c9228095b70f02ff724ca01 + size: 189 - path: nodes/final/ForceDecomposition/trans_force.png hash: md5 - md5: b51a465bdf5e6f913eb5d3e980ca0aaf - size: 59718 + md5: f0be6d03c3db626933cb510386cb3b6d + size: 59553 - path: nodes/final/ForceDecomposition/trans_forces.json hash: md5 - md5: 0e333a7e9cb8d396c15007d8639bdd2d - size: 187 + md5: 68cf5a3309ec67dc55fa06dbd19d73c1 + size: 191 - path: nodes/final/ForceDecomposition/vib_force.png hash: md5 - md5: 642792745bde3b3a8ca74b8ea8e6b295 - size: 87892 + md5: 91f5fb272f07b80549ab6b903f134426 + size: 85662 - path: nodes/final/ForceDecomposition/vib_forces.json hash: md5 - md5: cd5f907142af6f5272428a4617fcbc4c - size: 190 + md5: 58cd7cd5a82090d2e72fe5c31d2e549d + size: 189 - path: nodes/final/ForceDecomposition/wasserstein_distance.json hash: md5 - md5: b1e514c79a2ce873f85705818c7d36f5 - size: 552 + md5: d04cd90adaf5e58e1af304e1ccd5600a + size: 548 final_PredictionMetrics: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: 14c7060da85aab6f6409903258e7ab99 + size: 2715624 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: 32bbc4f470d25b3a09d03110a1127aa2 size: 48 outs: - path: nodes/final/PredictionMetrics/deviat_stress.json hash: md5 - md5: 77afdac9259ae17a1c7ff253838257db - size: 210 + md5: 31fe52f7bdd8c18d1048da70a7fc8392 + size: 207 - path: nodes/final/PredictionMetrics/energy.json hash: md5 - md5: 25c0cde951b3ccbb0eec7db6d8548af0 - size: 189 + md5: e1dd82c524929db82f1f8dfdaff7bb9e + size: 192 - path: nodes/final/PredictionMetrics/energy_df.csv hash: md5 - md5: 63f8c10bfbe5e0e654d44e1f77602245 - size: 4492 + md5: 35e62efab748b8f77198001a64753003 + size: 4477 - path: nodes/final/PredictionMetrics/forces.json hash: md5 - md5: c31badbc8e7f4e839cdbf7b4f750d6e4 + md5: e88023e083f1ae658e91d1e249b8f177 size: 191 - path: nodes/final/PredictionMetrics/forces_df.csv hash: md5 - md5: a9b3da9bcf7d8b6e97f2d69f8290b2bc - size: 5998487 + md5: d413ebb662e16eb9edd407390591aa34 + size: 5998149 - path: nodes/final/PredictionMetrics/hydro_stress.json hash: md5 - md5: e4043b7e695bb1041cef69bb8eda781d - size: 206 + md5: ac0a40fc803c55df70007e08f2a0eae5 + size: 210 - path: nodes/final/PredictionMetrics/node-meta.json hash: md5 - md5: 7c861115cec3d0f038ebacff81e7095d + md5: 566a62d71c0f329aba99e419a43299d7 size: 48 - path: nodes/final/PredictionMetrics/plots hash: md5 - md5: 0a790eb2c319a87c116c88ac80691127.dir - size: 328653 + md5: a3f3799cffdc5fc82713805f9a5fab74.dir + size: 318298 nfiles: 5 - path: nodes/final/PredictionMetrics/stress.json hash: md5 - md5: f88dabe00ea515610c04d9f081ea5432 - size: 207 + md5: 683066e22c06e52e2a7b391d506423f3 + size: 208 - path: nodes/final/PredictionMetrics/stress_deviatoric_df.csv hash: md5 - md5: d59640d58210bd8385d2eabd225b34e3 - size: 44359 + md5: 18b971c6bcde6652a5503c02282666c0 + size: 44364 - path: nodes/final/PredictionMetrics/stress_df.csv hash: md5 - md5: 64d6be4eb3850b8dcc5455f87e88b3c5 - size: 43315 + md5: 3c0c85bce34595517d5b2f665c4f6359 + size: 43302 - path: nodes/final/PredictionMetrics/stress_hydrostatic_df.csv hash: md5 - md5: 09774f25e65fce122d04c7321fd7e692 - size: 4872 + md5: eb08e8da1cce221c06efa864b22c4875 + size: 4877 bootstrap_1_ASEMD_checker_list_0: cmd: zntrack run ipsuite.nodes.ThresholdCheck --name bootstrap_1_ASEMD_checker_list_0 --meta-only diff --git a/dvc.yaml b/dvc.yaml index fa832dc..46217be 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -155,6 +155,14 @@ plots: x_label: epochs y: val_loss y_label: validation loss +- nodes/final/MLModel/metrics_batch_train.csv: {} +- nodes/final/MLModel/metrics_batch_val.csv: {} +- nodes/final/MLModel/metrics_epoch.csv: {} +- nodes/final/BoxScale/energies.csv: + x: x + x_label: Scale factor of the initial cell + y: y + y_label: predicted energy stages: AL2_0_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt @@ -253,7 +261,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint/atoms.h5 - nodes/AL2_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_0_CP2KSinglePoint_1 deps: @@ -272,7 +280,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_0_ConfigurationSelection deps: @@ -373,7 +381,7 @@ stages: - nodes/AL2_0/MLModel/val_atoms.extxyz params: - AL2_0_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_0_MLModel_1 deps: @@ -440,7 +448,7 @@ stages: - nodes/AL2_0/MLModel_1/val_atoms.extxyz params: - AL2_0_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_1_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_1_ASEGeoOpt deps: @@ -538,7 +546,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint/atoms.h5 - nodes/AL2_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_1_CP2KSinglePoint_1 deps: @@ -557,7 +565,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_1_ConfigurationSelection deps: @@ -667,7 +675,7 @@ stages: - nodes/AL2_1/MLModel/val_atoms.extxyz params: - AL2_1_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_1_MLModel_1 deps: @@ -743,7 +751,7 @@ stages: - nodes/AL2_1/MLModel_1/val_atoms.extxyz params: - AL2_1_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_2_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_2_ASEGeoOpt deps: @@ -837,7 +845,7 @@ stages: - nodes/AL2_2/CP2KSinglePoint/atoms.h5 - nodes/AL2_2/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_2_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_2_CP2KSinglePoint_1 deps: @@ -853,7 +861,7 @@ stages: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_2_ConfigurationSelection deps: @@ -1007,7 +1015,7 @@ stages: - nodes/AL2_2/MLModel/val_atoms.extxyz params: - AL2_2_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_2_MLModel_1 deps: @@ -1028,7 +1036,7 @@ stages: - nodes/AL2_2/MLModel_1/val_atoms.extxyz params: - AL2_2_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_3_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_3_ASEGeoOpt deps: @@ -1119,7 +1127,7 @@ stages: - nodes/AL2_3/CP2KSinglePoint/atoms.h5 - nodes/AL2_3/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_3_CP2KSinglePoint_1 deps: @@ -1135,7 +1143,7 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_3_ConfigurationSelection deps: @@ -1208,7 +1216,7 @@ stages: - nodes/AL2_3/MLModel/val_atoms.extxyz params: - AL2_3_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_3_MLModel_1 deps: @@ -1238,7 +1246,7 @@ stages: - nodes/AL2_3/MLModel_1/val_atoms.extxyz params: - AL2_3_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL2_4_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_4_ASEGeoOpt deps: @@ -1329,7 +1337,7 @@ stages: - nodes/AL2_4/CP2KSinglePoint/atoms.h5 - nodes/AL2_4/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_4_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_4_CP2KSinglePoint_1 deps: @@ -1345,7 +1353,7 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL2_4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_4_ConfigurationSelection deps: @@ -1427,7 +1435,7 @@ stages: - nodes/AL2_4/MLModel/val_atoms.extxyz params: - AL2_4_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_4_MLModel_1 deps: @@ -1466,7 +1474,157 @@ stages: - nodes/AL2_4/MLModel_1/val_atoms.extxyz params: - AL2_4_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null + AL2_5_ASEGeoOpt: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt + deps: + - nodes/AL2_4/ConfigurationSelection/node-meta.json + - nodes/AL2_4/ConfigurationSelection/selected_configurations.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json + metrics: + - nodes/AL2_5/ASEGeoOpt/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ASEGeoOpt/model_outs + - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + params: + - AL2_5_ASEGeoOpt + - AL2_5_ASEGeoOpt+checker_list+0 + AL2_5_ASEGeoOpt_1: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 + deps: + - nodes/AL2_5/ASEGeoOpt/model_outs + - nodes/AL2_5/ASEGeoOpt/node-meta.json + - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + metrics: + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + params: + - AL2_5_ASEGeoOpt_1 + AL2_5_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD + deps: + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_5/ApaxEnsemble/node-meta.json + metrics: + - nodes/AL2_5/ASEMD/node-meta.json: + cache: false + - nodes/AL2_5/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/AL2_5/ASEMD/metrics_dict.csv + - nodes/AL2_5/ASEMD/model + - nodes/AL2_5/ASEMD/trajectory.h5 + params: + - AL2_5_ASEMD + - AL2_5_ASEMD+checker_list+0 + - AL2_5_ASEMD+modifier+0 + - AL2_5_ASEMD+modifier+1 + - AL2_5_ASEMD+thermostat + AL2_5_ApaxEnsemble: + cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble + deps: + - nodes/AL2_5/MLModel/apax_model + - nodes/AL2_5/MLModel/log.csv + - nodes/AL2_5/MLModel/metrics.json + - nodes/AL2_5/MLModel/node-meta.json + - nodes/AL2_5/MLModel/train.log + - nodes/AL2_5/MLModel/train_atoms.extxyz + - nodes/AL2_5/MLModel/val_atoms.extxyz + - nodes/AL2_5/MLModel_1/apax_model + - nodes/AL2_5/MLModel_1/log.csv + - nodes/AL2_5/MLModel_1/metrics.json + - nodes/AL2_5/MLModel_1/node-meta.json + - nodes/AL2_5/MLModel_1/train.log + - nodes/AL2_5/MLModel_1/train_atoms.extxyz + - nodes/AL2_5/MLModel_1/val_atoms.extxyz + metrics: + - nodes/AL2_5/ApaxEnsemble/node-meta.json: + cache: false + AL2_5_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + metrics: + - nodes/AL2_5/CP2KSinglePoint/node-meta.json: + cache: false + outs: + - nodes/AL2_5/CP2KSinglePoint/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint/cp2k + params: + - cp2k.yaml: null + AL2_5_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/AL2_5/ConfigurationSelection_2/node-meta.json + - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + params: + - cp2k.yaml: null + AL2_5_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection + deps: + - nodes/AL2_5/ASEMD/metrics_dict.csv + - nodes/AL2_5/ASEMD/model + - nodes/AL2_5/ASEMD/node-meta.json + - nodes/AL2_5/ASEMD/steps_before_stopping.json + - nodes/AL2_5/ASEMD/trajectory.h5 + metrics: + - nodes/AL2_5/ConfigurationSelection/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + params: + - AL2_5_ConfigurationSelection + AL2_5_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_1 + deps: + - nodes/AL2_5/ConfigurationSelection/node-meta.json + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + metrics: + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + params: + - AL2_5_ConfigurationSelection_1 + AL2_5_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_2 + deps: + - nodes/AL2_5/ConfigurationSelection/node-meta.json + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + metrics: + - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + params: + - AL2_5_ConfigurationSelection_2 AL2_5_MLModel: cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel deps: @@ -1514,7 +1672,7 @@ stages: - nodes/AL2_5/MLModel/val_atoms.extxyz params: - AL2_5_MLModel - - config/apax_al2_1.yaml: + - config/apax_al2_1.yaml: null AL2_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel_1 deps: @@ -1562,7 +1720,7 @@ stages: - nodes/AL2_5/MLModel_1/val_atoms.extxyz params: - AL2_5_MLModel_1 - - config/apax_al2_2.yaml: + - config/apax_al2_2.yaml: null AL_0_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_0_ASEMD deps: @@ -1603,7 +1761,7 @@ stages: - nodes/AL_0/CP2KSinglePoint/atoms.h5 - nodes/AL_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_0_CP2KSinglePoint_1 deps: @@ -1622,7 +1780,7 @@ stages: - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_0_ConfigurationSelection deps: @@ -1733,7 +1891,7 @@ stages: - nodes/AL_0/MLModel/val_atoms.extxyz params: - AL_0_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_0_MLModel_1 deps: @@ -1752,7 +1910,7 @@ stages: - nodes/AL_0/MLModel_1/val_atoms.extxyz params: - AL_0_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_1_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_1_ASEMD deps: @@ -1793,7 +1951,7 @@ stages: - nodes/AL_1/CP2KSinglePoint/atoms.h5 - nodes/AL_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_1_CP2KSinglePoint_1 deps: @@ -1812,7 +1970,7 @@ stages: - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_1_ConfigurationSelection deps: @@ -1929,7 +2087,7 @@ stages: - nodes/AL_1/MLModel/val_atoms.extxyz params: - AL_1_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_1_MLModel_1 deps: @@ -1954,7 +2112,7 @@ stages: - nodes/AL_1/MLModel_1/val_atoms.extxyz params: - AL_1_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_2_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_2_ASEMD deps: @@ -1995,7 +2153,7 @@ stages: - nodes/AL_2/CP2KSinglePoint/atoms.h5 - nodes/AL_2/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_2_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_2_CP2KSinglePoint_1 deps: @@ -2014,7 +2172,7 @@ stages: - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_2_ConfigurationSelection deps: @@ -2137,7 +2295,7 @@ stages: - nodes/AL_2/MLModel/val_atoms.extxyz params: - AL_2_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_2_MLModel_1 deps: @@ -2168,7 +2326,7 @@ stages: - nodes/AL_2/MLModel_1/val_atoms.extxyz params: - AL_2_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_3_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_3_ASEMD deps: @@ -2209,7 +2367,7 @@ stages: - nodes/AL_3/CP2KSinglePoint/atoms.h5 - nodes/AL_3/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_3_CP2KSinglePoint_1 deps: @@ -2228,7 +2386,7 @@ stages: - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_3_ConfigurationSelection deps: @@ -2357,7 +2515,7 @@ stages: - nodes/AL_3/MLModel/val_atoms.extxyz params: - AL_3_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_3_MLModel_1 deps: @@ -2394,7 +2552,7 @@ stages: - nodes/AL_3/MLModel_1/val_atoms.extxyz params: - AL_3_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_4_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_4_ASEMD deps: @@ -2435,7 +2593,7 @@ stages: - nodes/AL_4/CP2KSinglePoint/atoms.h5 - nodes/AL_4/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_4_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_4_CP2KSinglePoint_1 deps: @@ -2454,7 +2612,7 @@ stages: - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_4_ConfigurationSelection deps: @@ -2589,7 +2747,7 @@ stages: - nodes/AL_4/MLModel/val_atoms.extxyz params: - AL_4_MLModel - - config/apax_1.yaml: + - config/apax_1.yaml: null AL_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_4_MLModel_1 deps: @@ -2632,7 +2790,7 @@ stages: - nodes/AL_4/MLModel_1/val_atoms.extxyz params: - AL_4_MLModel_1 - - config/apax_2.yaml: + - config/apax_2.yaml: null AL_5_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_5_ASEMD deps: @@ -2673,7 +2831,7 @@ stages: - nodes/AL_5/CP2KSinglePoint/atoms.h5 - nodes/AL_5/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_5_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_5_CP2KSinglePoint_1 deps: @@ -2692,7 +2850,7 @@ stages: - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL_5/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null AL_5_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_5_ConfigurationSelection deps: @@ -2833,7 +2991,7 @@ stages: - nodes/AL_5/MLModel/val_atoms.extxyz params: - AL_5_MLModel - - config/apax_3.yaml: + - config/apax_3.yaml: null AL_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_5_MLModel_1 deps: @@ -2882,7 +3040,7 @@ stages: - nodes/AL_5/MLModel_1/val_atoms.extxyz params: - AL_5_MLModel_1 - - config/apax_4.yaml: + - config/apax_4.yaml: null ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ASEGeoOpt deps: @@ -2916,7 +3074,7 @@ stages: - nodes/CP2KSinglePoint/atoms.h5 - nodes/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name ConfigurationSelection deps: @@ -2976,7 +3134,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_0_CP2KSinglePoint_1 deps: @@ -2999,7 +3157,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_0_EnsembleModel: cmd: zntrack run ipsuite.nodes.EnsembleModel --name bootstrap_0_EnsembleModel deps: @@ -3082,7 +3240,7 @@ stages: - nodes/bootstrap_0/MLModel/val_atoms.extxyz params: - bootstrap_0_MLModel - - config/apax_3.yaml: + - config/apax_3.yaml: null bootstrap_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name bootstrap_0_MLModel_1 deps: @@ -3143,7 +3301,7 @@ stages: - nodes/bootstrap_0/MLModel_1/val_atoms.extxyz params: - bootstrap_0_MLModel_1 - - config/apax_4.yaml: + - config/apax_4.yaml: null bootstrap_0_RotateMolecules: cmd: zntrack run ipsuite.nodes.RotateMolecules --name bootstrap_0_RotateMolecules deps: @@ -3244,7 +3402,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_1_CP2KSinglePoint_1 deps: @@ -3263,7 +3421,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: + - cp2k.yaml: null bootstrap_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name bootstrap_1_ConfigurationSelection deps: @@ -3305,313 +3463,548 @@ stages: - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json params: - bootstrap_1_ConfigurationSelection_2 - volume_scan_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD + evaluation_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale deps: - - nodes/ASEGeoOpt/model_outs - - nodes/ASEGeoOpt/node-meta.json - - nodes/ASEGeoOpt/trajectory.h5 - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/AL_0/EnsembleModel/node-meta.json + - nodes/AL_0/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/ASEMD/node-meta.json: - cache: false - - nodes/volume_scan/ASEMD/steps_before_stopping.json: + - nodes/evaluation/BoxScale/node-meta.json: cache: false outs: + - nodes/evaluation/BoxScale/atoms.h5 + - nodes/evaluation/BoxScale/energies.csv + - nodes/evaluation/BoxScale/energy.png + - nodes/evaluation/BoxScale/model + params: + - evaluation_BoxScale + - evaluation_BoxScale+mapping + evaluation_BoxScale_1: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 + deps: + - nodes/AL_1/EnsembleModel/node-meta.json + - nodes/AL_1/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_1/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_1/atoms.h5 + - nodes/evaluation/BoxScale_1/energies.csv + - nodes/evaluation/BoxScale_1/energy.png + - nodes/evaluation/BoxScale_1/model params: - - volume_scan_ASEMD - - volume_scan_ASEMD+checker_list+0 - - volume_scan_ASEMD+thermostat - volume_scan_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale + - evaluation_BoxScale_1 + - evaluation_BoxScale_1+mapping + evaluation_BoxScale_10: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/AL2_3/ApaxEnsemble/node-meta.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model - nodes/volume_scan/ASEMD/node-meta.json - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/BoxScale/node-meta.json: + - nodes/evaluation/BoxScale_10/node-meta.json: cache: false outs: - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model + - nodes/evaluation/BoxScale_10/atoms.h5 + - nodes/evaluation/BoxScale_10/energies.csv + - nodes/evaluation/BoxScale_10/energy.png + - nodes/evaluation/BoxScale_10/model params: - - volume_scan_BoxScale - - volume_scan_BoxScale+mapping - volume_scan_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint + - evaluation_BoxScale_10 + - evaluation_BoxScale_10+mapping + evaluation_BoxScale_11: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model - - nodes/volume_scan/BoxScale/node-meta.json + - nodes/AL2_4/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/CP2KSinglePoint/node-meta.json: + - nodes/evaluation/BoxScale_11/node-meta.json: cache: false outs: - - nodes/volume_scan/CP2KSinglePoint/atoms.h5 - - nodes/volume_scan/CP2KSinglePoint/cp2k + - nodes/evaluation/BoxScale_11/atoms.h5 + - nodes/evaluation/BoxScale_11/energies.csv + - nodes/evaluation/BoxScale_11/energy.png + - nodes/evaluation/BoxScale_11/model params: - - cp2k.yaml: - AL2_5_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble + - evaluation_BoxScale_11 + - evaluation_BoxScale_11+mapping + evaluation_BoxScale_12: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 deps: - - nodes/AL2_5/MLModel/apax_model - - nodes/AL2_5/MLModel/log.csv - - nodes/AL2_5/MLModel/metrics.json - - nodes/AL2_5/MLModel/node-meta.json - - nodes/AL2_5/MLModel/train.log - - nodes/AL2_5/MLModel/train_atoms.extxyz - - nodes/AL2_5/MLModel/val_atoms.extxyz - - nodes/AL2_5/MLModel_1/apax_model - - nodes/AL2_5/MLModel_1/log.csv - - nodes/AL2_5/MLModel_1/metrics.json - - nodes/AL2_5/MLModel_1/node-meta.json - - nodes/AL2_5/MLModel_1/train.log - - nodes/AL2_5/MLModel_1/train_atoms.extxyz - - nodes/AL2_5/MLModel_1/val_atoms.extxyz + - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ApaxEnsemble/node-meta.json: + - nodes/evaluation/BoxScale_12/node-meta.json: cache: false - AL2_5_ASEGeoOpt: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt + outs: + - nodes/evaluation/BoxScale_12/atoms.h5 + - nodes/evaluation/BoxScale_12/energies.csv + - nodes/evaluation/BoxScale_12/energy.png + - nodes/evaluation/BoxScale_12/model + params: + - evaluation_BoxScale_12 + - evaluation_BoxScale_12+mapping + evaluation_BoxScale_2: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 deps: - - nodes/AL2_4/ConfigurationSelection/node-meta.json - - nodes/AL2_4/ConfigurationSelection/selected_configurations.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/AL_2/EnsembleModel/node-meta.json + - nodes/AL_2/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_2/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_2/atoms.h5 + - nodes/evaluation/BoxScale_2/energies.csv + - nodes/evaluation/BoxScale_2/energy.png + - nodes/evaluation/BoxScale_2/model params: - - AL2_5_ASEGeoOpt - - AL2_5_ASEGeoOpt+checker_list+0 + - evaluation_BoxScale_2 + - evaluation_BoxScale_2+mapping + evaluation_BoxScale_3: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 + deps: + - nodes/AL_3/EnsembleModel/node-meta.json + - nodes/AL_3/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_3/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEGeoOpt/model_outs - - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + - nodes/evaluation/BoxScale_3/atoms.h5 + - nodes/evaluation/BoxScale_3/energies.csv + - nodes/evaluation/BoxScale_3/energy.png + - nodes/evaluation/BoxScale_3/model + params: + - evaluation_BoxScale_3 + - evaluation_BoxScale_3+mapping + evaluation_BoxScale_4: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 + deps: + - nodes/AL_4/EnsembleModel/node-meta.json + - nodes/AL_4/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEGeoOpt/node-meta.json: + - nodes/evaluation/BoxScale_4/node-meta.json: cache: false - AL2_5_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 + outs: + - nodes/evaluation/BoxScale_4/atoms.h5 + - nodes/evaluation/BoxScale_4/energies.csv + - nodes/evaluation/BoxScale_4/energy.png + - nodes/evaluation/BoxScale_4/model + params: + - evaluation_BoxScale_4 + - evaluation_BoxScale_4+mapping + evaluation_BoxScale_5: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 deps: - - nodes/AL2_5/ASEGeoOpt/model_outs - - nodes/AL2_5/ASEGeoOpt/node-meta.json - - nodes/AL2_5/ASEGeoOpt/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json + - nodes/AL_5/EnsembleModel/node-meta.json + - nodes/AL_5/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_5/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_5/atoms.h5 + - nodes/evaluation/BoxScale_5/energies.csv + - nodes/evaluation/BoxScale_5/energy.png + - nodes/evaluation/BoxScale_5/model params: - - AL2_5_ASEGeoOpt_1 + - evaluation_BoxScale_5 + - evaluation_BoxScale_5+mapping + evaluation_BoxScale_6: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 + deps: + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_6/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/evaluation/BoxScale_6/atoms.h5 + - nodes/evaluation/BoxScale_6/energies.csv + - nodes/evaluation/BoxScale_6/energy.png + - nodes/evaluation/BoxScale_6/model + params: + - evaluation_BoxScale_6 + - evaluation_BoxScale_6+mapping + evaluation_BoxScale_7: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 + deps: + - nodes/AL2_0/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: + - nodes/evaluation/BoxScale_7/node-meta.json: cache: false - AL2_5_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD + outs: + - nodes/evaluation/BoxScale_7/atoms.h5 + - nodes/evaluation/BoxScale_7/energies.csv + - nodes/evaluation/BoxScale_7/energy.png + - nodes/evaluation/BoxScale_7/model + params: + - evaluation_BoxScale_7 + - evaluation_BoxScale_7+mapping + evaluation_BoxScale_8: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 deps: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_8/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_8/atoms.h5 + - nodes/evaluation/BoxScale_8/energies.csv + - nodes/evaluation/BoxScale_8/energy.png + - nodes/evaluation/BoxScale_8/model params: - - AL2_5_ASEMD - - AL2_5_ASEMD+checker_list+0 - - AL2_5_ASEMD+modifier+0 - - AL2_5_ASEMD+modifier+1 - - AL2_5_ASEMD+thermostat + - evaluation_BoxScale_8 + - evaluation_BoxScale_8+mapping + evaluation_BoxScale_9: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 + deps: + - nodes/AL2_2/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_9/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/trajectory.h5 + - nodes/evaluation/BoxScale_9/atoms.h5 + - nodes/evaluation/BoxScale_9/energies.csv + - nodes/evaluation/BoxScale_9/energy.png + - nodes/evaluation/BoxScale_9/model + params: + - evaluation_BoxScale_9 + - evaluation_BoxScale_9+mapping + evaluation_ForceDecomposition: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition + deps: + - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/Prediction/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition/histogram.png + - nodes/evaluation/ForceDecomposition/rot_force.png + - nodes/evaluation/ForceDecomposition/trans_force.png + - nodes/evaluation/ForceDecomposition/vib_force.png + evaluation_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 + deps: + - nodes/evaluation/Prediction_1/atoms.h5 + - nodes/evaluation/Prediction_1/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_1/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_1/histogram.png + - nodes/evaluation/ForceDecomposition_1/rot_force.png + - nodes/evaluation/ForceDecomposition_1/trans_force.png + - nodes/evaluation/ForceDecomposition_1/vib_force.png + evaluation_ForceDecomposition_10: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 + deps: + - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/evaluation/Prediction_10/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_10/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_10/histogram.png + - nodes/evaluation/ForceDecomposition_10/rot_force.png + - nodes/evaluation/ForceDecomposition_10/trans_force.png + - nodes/evaluation/ForceDecomposition_10/vib_force.png + evaluation_ForceDecomposition_11: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 + deps: + - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_11/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_11/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_11/histogram.png + - nodes/evaluation/ForceDecomposition_11/rot_force.png + - nodes/evaluation/ForceDecomposition_11/trans_force.png + - nodes/evaluation/ForceDecomposition_11/vib_force.png + evaluation_ForceDecomposition_12: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 + deps: + - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/evaluation/Prediction_12/node-meta.json metrics: - - nodes/AL2_5/ASEMD/node-meta.json: + - nodes/evaluation/ForceDecomposition_12/node-meta.json: cache: false - - nodes/AL2_5/ASEMD/steps_before_stopping.json: + - nodes/evaluation/ForceDecomposition_12/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: cache: false - AL2_5_ConfigurationSelection: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection - deps: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/node-meta.json - - nodes/AL2_5/ASEMD/steps_before_stopping.json - - nodes/AL2_5/ASEMD/trajectory.h5 - params: - - AL2_5_ConfigurationSelection outs: - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + - nodes/evaluation/ForceDecomposition_12/histogram.png + - nodes/evaluation/ForceDecomposition_12/rot_force.png + - nodes/evaluation/ForceDecomposition_12/trans_force.png + - nodes/evaluation/ForceDecomposition_12/vib_force.png + evaluation_ForceDecomposition_2: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 + deps: + - nodes/evaluation/Prediction_2/atoms.h5 + - nodes/evaluation/Prediction_2/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection/node-meta.json: + - nodes/evaluation/ForceDecomposition_2/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: cache: false - AL2_5_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_1 - deps: - - nodes/AL2_5/ConfigurationSelection/node-meta.json - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - params: - - AL2_5_ConfigurationSelection_1 outs: - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png + - nodes/evaluation/ForceDecomposition_2/histogram.png + - nodes/evaluation/ForceDecomposition_2/rot_force.png + - nodes/evaluation/ForceDecomposition_2/trans_force.png + - nodes/evaluation/ForceDecomposition_2/vib_force.png + evaluation_ForceDecomposition_3: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 + deps: + - nodes/evaluation/Prediction_3/atoms.h5 + - nodes/evaluation/Prediction_3/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: + - nodes/evaluation/ForceDecomposition_3/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: cache: false - AL2_5_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_2 - deps: - - nodes/AL2_5/ConfigurationSelection/node-meta.json - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png - params: - - AL2_5_ConfigurationSelection_2 outs: - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + - nodes/evaluation/ForceDecomposition_3/histogram.png + - nodes/evaluation/ForceDecomposition_3/rot_force.png + - nodes/evaluation/ForceDecomposition_3/trans_force.png + - nodes/evaluation/ForceDecomposition_3/vib_force.png + evaluation_ForceDecomposition_4: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 + deps: + - nodes/evaluation/Prediction_4/atoms.h5 + - nodes/evaluation/Prediction_4/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: + - nodes/evaluation/ForceDecomposition_4/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: cache: false - AL2_5_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png - params: - - cp2k.yaml: outs: - - nodes/AL2_5/CP2KSinglePoint/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint/cp2k + - nodes/evaluation/ForceDecomposition_4/histogram.png + - nodes/evaluation/ForceDecomposition_4/rot_force.png + - nodes/evaluation/ForceDecomposition_4/trans_force.png + - nodes/evaluation/ForceDecomposition_4/vib_force.png + evaluation_ForceDecomposition_5: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 + deps: + - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/evaluation/Prediction_5/node-meta.json metrics: - - nodes/AL2_5/CP2KSinglePoint/node-meta.json: + - nodes/evaluation/ForceDecomposition_5/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: cache: false - AL2_5_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json - params: - - cp2k.yaml: outs: - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/evaluation/ForceDecomposition_5/histogram.png + - nodes/evaluation/ForceDecomposition_5/rot_force.png + - nodes/evaluation/ForceDecomposition_5/trans_force.png + - nodes/evaluation/ForceDecomposition_5/vib_force.png + evaluation_ForceDecomposition_6: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 + deps: + - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/evaluation/Prediction_6/node-meta.json metrics: - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: + - nodes/evaluation/ForceDecomposition_6/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: cache: false - evaluation_Prediction: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/ForceDecomposition_6/histogram.png + - nodes/evaluation/ForceDecomposition_6/rot_force.png + - nodes/evaluation/ForceDecomposition_6/trans_force.png + - nodes/evaluation/ForceDecomposition_6/vib_force.png + evaluation_ForceDecomposition_7: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 + deps: + - nodes/evaluation/Prediction_7/atoms.h5 + - nodes/evaluation/Prediction_7/node-meta.json metrics: - - nodes/evaluation/Prediction/node-meta.json: + - nodes/evaluation/ForceDecomposition_7/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: cache: false - evaluation_PredictionMetrics: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json outs: - - nodes/evaluation/PredictionMetrics/energy_df.csv - - nodes/evaluation/PredictionMetrics/forces_df.csv - - nodes/evaluation/PredictionMetrics/plots - - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics/stress_df.csv - - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv + - nodes/evaluation/ForceDecomposition_7/histogram.png + - nodes/evaluation/ForceDecomposition_7/rot_force.png + - nodes/evaluation/ForceDecomposition_7/trans_force.png + - nodes/evaluation/ForceDecomposition_7/vib_force.png + evaluation_ForceDecomposition_8: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 + deps: + - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/evaluation/Prediction_8/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics/energy.json: + - nodes/evaluation/ForceDecomposition_8/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics/forces.json: + - nodes/evaluation/ForceDecomposition_8/rot_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/hydro_stress.json: + - nodes/evaluation/ForceDecomposition_8/trans_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/node-meta.json: + - nodes/evaluation/ForceDecomposition_8/vib_forces.json: cache: false - - nodes/evaluation/PredictionMetrics/stress.json: + - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: cache: false - evaluation_ForceDecomposition: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json outs: - - nodes/evaluation/ForceDecomposition/histogram.png - - nodes/evaluation/ForceDecomposition/rot_force.png - - nodes/evaluation/ForceDecomposition/trans_force.png - - nodes/evaluation/ForceDecomposition/vib_force.png + - nodes/evaluation/ForceDecomposition_8/histogram.png + - nodes/evaluation/ForceDecomposition_8/rot_force.png + - nodes/evaluation/ForceDecomposition_8/trans_force.png + - nodes/evaluation/ForceDecomposition_8/vib_force.png + evaluation_ForceDecomposition_9: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 + deps: + - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/evaluation/Prediction_9/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition/node-meta.json: + - nodes/evaluation/ForceDecomposition_9/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition/rot_forces.json: + - nodes/evaluation/ForceDecomposition_9/rot_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/trans_forces.json: + - nodes/evaluation/ForceDecomposition_9/trans_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/vib_forces.json: + - nodes/evaluation/ForceDecomposition_9/vib_forces.json: cache: false - - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: + - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: cache: false - evaluation_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale - deps: - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale - - evaluation_BoxScale+mapping outs: - - nodes/evaluation/BoxScale/atoms.h5 - - nodes/evaluation/BoxScale/energies.csv - - nodes/evaluation/BoxScale/energy.png - - nodes/evaluation/BoxScale/model - metrics: - - nodes/evaluation/BoxScale/node-meta.json: - cache: false - evaluation_Prediction_1: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_1 + - nodes/evaluation/ForceDecomposition_9/histogram.png + - nodes/evaluation/ForceDecomposition_9/rot_force.png + - nodes/evaluation/ForceDecomposition_9/trans_force.png + - nodes/evaluation/ForceDecomposition_9/vib_force.png + evaluation_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -3627,25 +4020,43 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json + - nodes/AL_0/EnsembleModel/node-meta.json + - nodes/AL_0/EnsembleModel/uuid.json + metrics: + - nodes/evaluation/Prediction/node-meta.json: + cache: false outs: - - nodes/evaluation/Prediction_1/atoms.h5 + - nodes/evaluation/Prediction/atoms.h5 + evaluation_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics + deps: + - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/Prediction/node-meta.json metrics: - - nodes/evaluation/Prediction_1/node-meta.json: + - nodes/evaluation/PredictionMetrics/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics/stress.json: cache: false + outs: + - nodes/evaluation/PredictionMetrics/energy_df.csv + - nodes/evaluation/PredictionMetrics/forces_df.csv + - nodes/evaluation/PredictionMetrics/plots + - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics/stress_df.csv + - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv evaluation_PredictionMetrics_1: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_1 deps: - nodes/evaluation/Prediction_1/atoms.h5 - nodes/evaluation/Prediction_1/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_1/energy_df.csv - - nodes/evaluation/PredictionMetrics_1/forces_df.csv - - nodes/evaluation/PredictionMetrics_1/plots - - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_1/deviat_stress.json: cache: false @@ -3659,175 +4070,118 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_1/stress.json: cache: false - evaluation_ForceDecomposition_1: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 - deps: - - nodes/evaluation/Prediction_1/atoms.h5 - - nodes/evaluation/Prediction_1/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_1/histogram.png - - nodes/evaluation/ForceDecomposition_1/rot_force.png - - nodes/evaluation/ForceDecomposition_1/trans_force.png - - nodes/evaluation/ForceDecomposition_1/vib_force.png + - nodes/evaluation/PredictionMetrics_1/energy_df.csv + - nodes/evaluation/PredictionMetrics_1/forces_df.csv + - nodes/evaluation/PredictionMetrics_1/plots + - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_1/stress_df.csv + - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_10: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 + deps: + - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/evaluation/Prediction_10/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_1/node-meta.json: + - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_1/rot_forces.json: + - nodes/evaluation/PredictionMetrics_10/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_1/trans_forces.json: + - nodes/evaluation/PredictionMetrics_10/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_1/vib_forces.json: + - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_10/node-meta.json: cache: false - evaluation_BoxScale_1: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 - deps: - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_1 - - evaluation_BoxScale_1+mapping - outs: - - nodes/evaluation/BoxScale_1/atoms.h5 - - nodes/evaluation/BoxScale_1/energies.csv - - nodes/evaluation/BoxScale_1/energy.png - - nodes/evaluation/BoxScale_1/model - metrics: - - nodes/evaluation/BoxScale_1/node-meta.json: + - nodes/evaluation/PredictionMetrics_10/stress.json: cache: false - evaluation_Prediction_2: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction_2/atoms.h5 - metrics: - - nodes/evaluation/Prediction_2/node-meta.json: - cache: false - evaluation_PredictionMetrics_2: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_2 + - nodes/evaluation/PredictionMetrics_10/energy_df.csv + - nodes/evaluation/PredictionMetrics_10/forces_df.csv + - nodes/evaluation/PredictionMetrics_10/plots + - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_10/stress_df.csv + - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_11: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_2/energy_df.csv - - nodes/evaluation/PredictionMetrics_2/forces_df.csv - - nodes/evaluation/PredictionMetrics_2/plots - - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv + - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_11/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_2/deviat_stress.json: + - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_2/energy.json: + - nodes/evaluation/PredictionMetrics_11/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_2/forces.json: + - nodes/evaluation/PredictionMetrics_11/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_2/hydro_stress.json: + - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_2/node-meta.json: + - nodes/evaluation/PredictionMetrics_11/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_2/stress.json: + - nodes/evaluation/PredictionMetrics_11/stress.json: cache: false - evaluation_ForceDecomposition_2: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 - deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_2/histogram.png - - nodes/evaluation/ForceDecomposition_2/rot_force.png - - nodes/evaluation/ForceDecomposition_2/trans_force.png - - nodes/evaluation/ForceDecomposition_2/vib_force.png + - nodes/evaluation/PredictionMetrics_11/energy_df.csv + - nodes/evaluation/PredictionMetrics_11/forces_df.csv + - nodes/evaluation/PredictionMetrics_11/plots + - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_11/stress_df.csv + - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_12: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 + deps: + - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/evaluation/Prediction_12/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_2/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/trans_forces.json: + - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_2/vib_forces.json: + - nodes/evaluation/PredictionMetrics_12/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_12/forces.json: cache: false - evaluation_BoxScale_2: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 - deps: - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_2 - - evaluation_BoxScale_2+mapping - outs: - - nodes/evaluation/BoxScale_2/atoms.h5 - - nodes/evaluation/BoxScale_2/energies.csv - - nodes/evaluation/BoxScale_2/energy.png - - nodes/evaluation/BoxScale_2/model - metrics: - - nodes/evaluation/BoxScale_2/node-meta.json: + - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/stress.json: cache: false - evaluation_Prediction_3: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction_3/atoms.h5 + - nodes/evaluation/PredictionMetrics_12/energy_df.csv + - nodes/evaluation/PredictionMetrics_12/forces_df.csv + - nodes/evaluation/PredictionMetrics_12/plots + - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_12/stress_df.csv + - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_2: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_2 + deps: + - nodes/evaluation/Prediction_2/atoms.h5 + - nodes/evaluation/Prediction_2/node-meta.json metrics: - - nodes/evaluation/Prediction_3/node-meta.json: + - nodes/evaluation/PredictionMetrics_2/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/hydro_stress.json: cache: false + - nodes/evaluation/PredictionMetrics_2/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_2/energy_df.csv + - nodes/evaluation/PredictionMetrics_2/forces_df.csv + - nodes/evaluation/PredictionMetrics_2/plots + - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_2/stress_df.csv + - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv evaluation_PredictionMetrics_3: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_3 deps: - nodes/evaluation/Prediction_3/atoms.h5 - nodes/evaluation/Prediction_3/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_3/energy_df.csv - - nodes/evaluation/PredictionMetrics_3/forces_df.csv - - nodes/evaluation/PredictionMetrics_3/plots - - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_3/deviat_stress.json: cache: false @@ -3841,84 +4195,18 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_3/stress.json: cache: false - evaluation_ForceDecomposition_3: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 - deps: - - nodes/evaluation/Prediction_3/atoms.h5 - - nodes/evaluation/Prediction_3/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_3/histogram.png - - nodes/evaluation/ForceDecomposition_3/rot_force.png - - nodes/evaluation/ForceDecomposition_3/trans_force.png - - nodes/evaluation/ForceDecomposition_3/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_3/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: - cache: false - evaluation_BoxScale_3: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 - deps: - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_3 - - evaluation_BoxScale_3+mapping - outs: - - nodes/evaluation/BoxScale_3/atoms.h5 - - nodes/evaluation/BoxScale_3/energies.csv - - nodes/evaluation/BoxScale_3/energy.png - - nodes/evaluation/BoxScale_3/model - metrics: - - nodes/evaluation/BoxScale_3/node-meta.json: - cache: false - evaluation_Prediction_4: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction_4/atoms.h5 - metrics: - - nodes/evaluation/Prediction_4/node-meta.json: - cache: false + - nodes/evaluation/PredictionMetrics_3/energy_df.csv + - nodes/evaluation/PredictionMetrics_3/forces_df.csv + - nodes/evaluation/PredictionMetrics_3/plots + - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_3/stress_df.csv + - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv evaluation_PredictionMetrics_4: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_4 deps: - nodes/evaluation/Prediction_4/atoms.h5 - nodes/evaluation/Prediction_4/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_4/energy_df.csv - - nodes/evaluation/PredictionMetrics_4/forces_df.csv - - nodes/evaluation/PredictionMetrics_4/plots - - nodes/evaluation/PredictionMetrics_4/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_4/stress_df.csv - - nodes/evaluation/PredictionMetrics_4/stress_hydrostatic_df.csv metrics: - nodes/evaluation/PredictionMetrics_4/deviat_stress.json: cache: false @@ -3932,77 +4220,31 @@ stages: cache: false - nodes/evaluation/PredictionMetrics_4/stress.json: cache: false - evaluation_ForceDecomposition_4: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 - deps: - - nodes/evaluation/Prediction_4/atoms.h5 - - nodes/evaluation/Prediction_4/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_4/histogram.png - - nodes/evaluation/ForceDecomposition_4/rot_force.png - - nodes/evaluation/ForceDecomposition_4/trans_force.png - - nodes/evaluation/ForceDecomposition_4/vib_force.png + - nodes/evaluation/PredictionMetrics_4/energy_df.csv + - nodes/evaluation/PredictionMetrics_4/forces_df.csv + - nodes/evaluation/PredictionMetrics_4/plots + - nodes/evaluation/PredictionMetrics_4/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_4/stress_df.csv + - nodes/evaluation/PredictionMetrics_4/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_5: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 + deps: + - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/evaluation/Prediction_5/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_4/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/rot_forces.json: + - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_4/trans_forces.json: + - nodes/evaluation/PredictionMetrics_5/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_4/vib_forces.json: + - nodes/evaluation/PredictionMetrics_5/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: cache: false - evaluation_BoxScale_4: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 - deps: - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_4 - - evaluation_BoxScale_4+mapping - outs: - - nodes/evaluation/BoxScale_4/atoms.h5 - - nodes/evaluation/BoxScale_4/energies.csv - - nodes/evaluation/BoxScale_4/energy.png - - nodes/evaluation/BoxScale_4/model - metrics: - - nodes/evaluation/BoxScale_4/node-meta.json: + - nodes/evaluation/PredictionMetrics_5/node-meta.json: cache: false - evaluation_Prediction_5: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_5/atoms.h5 - metrics: - - nodes/evaluation/Prediction_5/node-meta.json: + - nodes/evaluation/PredictionMetrics_5/stress.json: cache: false - evaluation_PredictionMetrics_5: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json outs: - nodes/evaluation/PredictionMetrics_5/energy_df.csv - nodes/evaluation/PredictionMetrics_5/forces_df.csv @@ -4010,63 +4252,108 @@ stages: - nodes/evaluation/PredictionMetrics_5/stress_deviatoric_df.csv - nodes/evaluation/PredictionMetrics_5/stress_df.csv - nodes/evaluation/PredictionMetrics_5/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_6: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 + deps: + - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/evaluation/Prediction_6/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: + - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_6/energy_df.csv + - nodes/evaluation/PredictionMetrics_6/forces_df.csv + - nodes/evaluation/PredictionMetrics_6/plots + - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_6/stress_df.csv + - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_7: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 + deps: + - nodes/evaluation/Prediction_7/atoms.h5 + - nodes/evaluation/Prediction_7/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_7/energy_df.csv + - nodes/evaluation/PredictionMetrics_7/forces_df.csv + - nodes/evaluation/PredictionMetrics_7/plots + - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_7/stress_df.csv + - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_8: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 + deps: + - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/evaluation/Prediction_8/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_5/energy.json: + - nodes/evaluation/PredictionMetrics_8/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_5/forces.json: + - nodes/evaluation/PredictionMetrics_8/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: + - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_5/node-meta.json: + - nodes/evaluation/PredictionMetrics_8/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_5/stress.json: + - nodes/evaluation/PredictionMetrics_8/stress.json: cache: false - evaluation_ForceDecomposition_5: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_5/histogram.png - - nodes/evaluation/ForceDecomposition_5/rot_force.png - - nodes/evaluation/ForceDecomposition_5/trans_force.png - - nodes/evaluation/ForceDecomposition_5/vib_force.png + - nodes/evaluation/PredictionMetrics_8/energy_df.csv + - nodes/evaluation/PredictionMetrics_8/forces_df.csv + - nodes/evaluation/PredictionMetrics_8/plots + - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_8/stress_df.csv + - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_9: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 + deps: + - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/evaluation/Prediction_9/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_5/node-meta.json: + - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_5/rot_forces.json: + - nodes/evaluation/PredictionMetrics_9/energy.json: cache: false - - nodes/evaluation/ForceDecomposition_5/trans_forces.json: + - nodes/evaluation/PredictionMetrics_9/forces.json: cache: false - - nodes/evaluation/ForceDecomposition_5/vib_forces.json: + - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: cache: false - - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_9/node-meta.json: cache: false - evaluation_BoxScale_5: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 - deps: - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_5 - - evaluation_BoxScale_5+mapping - outs: - - nodes/evaluation/BoxScale_5/atoms.h5 - - nodes/evaluation/BoxScale_5/energies.csv - - nodes/evaluation/BoxScale_5/energy.png - - nodes/evaluation/BoxScale_5/model - metrics: - - nodes/evaluation/BoxScale_5/node-meta.json: + - nodes/evaluation/PredictionMetrics_9/stress.json: cache: false - evaluation_Prediction_6: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 + outs: + - nodes/evaluation/PredictionMetrics_9/energy_df.csv + - nodes/evaluation/PredictionMetrics_9/forces_df.csv + - nodes/evaluation/PredictionMetrics_9/plots + - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_9/stress_df.csv + - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv + evaluation_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_1 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -4082,84 +4369,39 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/AL_1/EnsembleModel/node-meta.json + - nodes/AL_1/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_6/node-meta.json: + - nodes/evaluation/Prediction_1/node-meta.json: cache: false - evaluation_PredictionMetrics_6: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 - deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_6/energy_df.csv - - nodes/evaluation/PredictionMetrics_6/forces_df.csv - - nodes/evaluation/PredictionMetrics_6/plots - - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/stress.json: - cache: false - evaluation_ForceDecomposition_6: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 + - nodes/evaluation/Prediction_1/atoms.h5 + evaluation_Prediction_10: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_6/histogram.png - - nodes/evaluation/ForceDecomposition_6/rot_force.png - - nodes/evaluation/ForceDecomposition_6/trans_force.png - - nodes/evaluation/ForceDecomposition_6/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/ApaxEnsemble/node-meta.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_6/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: + - nodes/evaluation/Prediction_10/node-meta.json: cache: false - evaluation_BoxScale_6: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 - deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_6 - - evaluation_BoxScale_6+mapping outs: - - nodes/evaluation/BoxScale_6/atoms.h5 - - nodes/evaluation/BoxScale_6/energies.csv - - nodes/evaluation/BoxScale_6/energy.png - - nodes/evaluation/BoxScale_6/model - metrics: - - nodes/evaluation/BoxScale_6/node-meta.json: - cache: false - evaluation_Prediction_7: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_7 + - nodes/evaluation/Prediction_10/atoms.h5 + evaluation_Prediction_11: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4168,87 +4410,44 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/ApaxEnsemble/node-meta.json - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_7/atoms.h5 metrics: - - nodes/evaluation/Prediction_7/node-meta.json: + - nodes/evaluation/Prediction_11/node-meta.json: cache: false - evaluation_PredictionMetrics_7: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 - deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_7/energy_df.csv - - nodes/evaluation/PredictionMetrics_7/forces_df.csv - - nodes/evaluation/PredictionMetrics_7/plots - - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/stress.json: - cache: false - evaluation_ForceDecomposition_7: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 + - nodes/evaluation/Prediction_11/atoms.h5 + evaluation_Prediction_12: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_7/histogram.png - - nodes/evaluation/ForceDecomposition_7/rot_force.png - - nodes/evaluation/ForceDecomposition_7/trans_force.png - - nodes/evaluation/ForceDecomposition_7/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_7/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: + - nodes/evaluation/Prediction_12/node-meta.json: cache: false - evaluation_BoxScale_7: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 - deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_7 - - evaluation_BoxScale_7+mapping outs: - - nodes/evaluation/BoxScale_7/atoms.h5 - - nodes/evaluation/BoxScale_7/energies.csv - - nodes/evaluation/BoxScale_7/energy.png - - nodes/evaluation/BoxScale_7/model - metrics: - - nodes/evaluation/BoxScale_7/node-meta.json: - cache: false - evaluation_Prediction_8: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_8 + - nodes/evaluation/Prediction_12/atoms.h5 + evaluation_Prediction_2: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4263,81 +4462,40 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/AL_2/EnsembleModel/node-meta.json + - nodes/AL_2/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_8/node-meta.json: + - nodes/evaluation/Prediction_2/node-meta.json: cache: false - evaluation_PredictionMetrics_8: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 - deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_8/energy_df.csv - - nodes/evaluation/PredictionMetrics_8/forces_df.csv - - nodes/evaluation/PredictionMetrics_8/plots - - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/stress.json: - cache: false - evaluation_ForceDecomposition_8: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 + - nodes/evaluation/Prediction_2/atoms.h5 + evaluation_Prediction_3: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_8/histogram.png - - nodes/evaluation/ForceDecomposition_8/rot_force.png - - nodes/evaluation/ForceDecomposition_8/trans_force.png - - nodes/evaluation/ForceDecomposition_8/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_3/EnsembleModel/node-meta.json + - nodes/AL_3/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_8/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: + - nodes/evaluation/Prediction_3/node-meta.json: cache: false - evaluation_BoxScale_8: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 - deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_8 - - evaluation_BoxScale_8+mapping outs: - - nodes/evaluation/BoxScale_8/atoms.h5 - - nodes/evaluation/BoxScale_8/energies.csv - - nodes/evaluation/BoxScale_8/energy.png - - nodes/evaluation/BoxScale_8/model - metrics: - - nodes/evaluation/BoxScale_8/node-meta.json: - cache: false - evaluation_Prediction_9: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_9 + - nodes/evaluation/Prediction_3/atoms.h5 + evaluation_Prediction_4: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4352,86 +4510,45 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/AL_4/EnsembleModel/node-meta.json + - nodes/AL_4/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_9/node-meta.json: + - nodes/evaluation/Prediction_4/node-meta.json: cache: false - evaluation_PredictionMetrics_9: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 - deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_9/energy_df.csv - - nodes/evaluation/PredictionMetrics_9/forces_df.csv - - nodes/evaluation/PredictionMetrics_9/plots - - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/stress.json: - cache: false - evaluation_ForceDecomposition_9: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 + - nodes/evaluation/Prediction_4/atoms.h5 + evaluation_Prediction_5: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_9/histogram.png - - nodes/evaluation/ForceDecomposition_9/rot_force.png - - nodes/evaluation/ForceDecomposition_9/trans_force.png - - nodes/evaluation/ForceDecomposition_9/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_5/EnsembleModel/node-meta.json + - nodes/AL_5/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_9/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: + - nodes/evaluation/Prediction_5/node-meta.json: cache: false - evaluation_BoxScale_9: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 - deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_9 - - evaluation_BoxScale_9+mapping outs: - - nodes/evaluation/BoxScale_9/atoms.h5 - - nodes/evaluation/BoxScale_9/energies.csv - - nodes/evaluation/BoxScale_9/energy.png - - nodes/evaluation/BoxScale_9/model - metrics: - - nodes/evaluation/BoxScale_9/node-meta.json: - cache: false - evaluation_Prediction_10: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 + - nodes/evaluation/Prediction_5/atoms.h5 + evaluation_Prediction_6: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/ApaxEnsemble/node-meta.json - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json @@ -4441,80 +4558,63 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_10/node-meta.json: + - nodes/evaluation/Prediction_6/node-meta.json: cache: false - evaluation_PredictionMetrics_10: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 - deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_10/energy_df.csv - - nodes/evaluation/PredictionMetrics_10/forces_df.csv - - nodes/evaluation/PredictionMetrics_10/plots - - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_10/stress.json: - cache: false - evaluation_ForceDecomposition_10: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 + - nodes/evaluation/Prediction_6/atoms.h5 + evaluation_Prediction_7: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_7 deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_10/histogram.png - - nodes/evaluation/ForceDecomposition_10/rot_force.png - - nodes/evaluation/ForceDecomposition_10/trans_force.png - - nodes/evaluation/ForceDecomposition_10/vib_force.png + - nodes/AL2_0/ApaxEnsemble/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_10/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: + - nodes/evaluation/Prediction_7/node-meta.json: cache: false - evaluation_BoxScale_10: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 - deps: - - nodes/AL2_3/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_10 - - evaluation_BoxScale_10+mapping outs: - - nodes/evaluation/BoxScale_10/atoms.h5 - - nodes/evaluation/BoxScale_10/energies.csv - - nodes/evaluation/BoxScale_10/energy.png - - nodes/evaluation/BoxScale_10/model + - nodes/evaluation/Prediction_7/atoms.h5 + evaluation_Prediction_8: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/BoxScale_10/node-meta.json: + - nodes/evaluation/Prediction_8/node-meta.json: cache: false - evaluation_Prediction_11: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 + outs: + - nodes/evaluation/Prediction_8/atoms.h5 + evaluation_Prediction_9: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_9 deps: + - nodes/AL2_2/ApaxEnsemble/node-meta.json - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json @@ -4523,86 +4623,127 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/ApaxEnsemble/node-meta.json - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_11/atoms.h5 metrics: - - nodes/evaluation/Prediction_11/node-meta.json: + - nodes/evaluation/Prediction_9/node-meta.json: cache: false - evaluation_PredictionMetrics_11: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 - deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_11/energy_df.csv - - nodes/evaluation/PredictionMetrics_11/forces_df.csv - - nodes/evaluation/PredictionMetrics_11/plots - - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv + - nodes/evaluation/Prediction_9/atoms.h5 + final_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale + deps: + - nodes/final/MLModel/deployed_model.pth + - nodes/final/MLModel/metrics.json + - nodes/final/MLModel/metrics_batch_train.csv + - nodes/final/MLModel/metrics_batch_val.csv + - nodes/final/MLModel/metrics_epoch.csv + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/train.extxyz + - nodes/final/MLModel/validation.extxyz + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/stress.json: + - nodes/final/BoxScale/node-meta.json: cache: false - evaluation_ForceDecomposition_11: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 - deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_11/histogram.png - - nodes/evaluation/ForceDecomposition_11/rot_force.png - - nodes/evaluation/ForceDecomposition_11/trans_force.png - - nodes/evaluation/ForceDecomposition_11/vib_force.png + - nodes/final/BoxScale/atoms.h5 + - nodes/final/BoxScale/energies.csv + - nodes/final/BoxScale/energy.png + - nodes/final/BoxScale/model + params: + - final_BoxScale + - final_BoxScale+mapping + final_ForceDecomposition: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition + deps: + - nodes/final/Prediction/atoms.h5 + - nodes/final/Prediction/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_11/node-meta.json: + - nodes/final/ForceDecomposition/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition_11/rot_forces.json: + - nodes/final/ForceDecomposition/rot_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/trans_forces.json: + - nodes/final/ForceDecomposition/trans_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/vib_forces.json: + - nodes/final/ForceDecomposition/vib_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: + - nodes/final/ForceDecomposition/wasserstein_distance.json: cache: false - evaluation_BoxScale_11: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 - deps: - - nodes/AL2_4/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_11 - - evaluation_BoxScale_11+mapping outs: - - nodes/evaluation/BoxScale_11/atoms.h5 - - nodes/evaluation/BoxScale_11/energies.csv - - nodes/evaluation/BoxScale_11/energy.png - - nodes/evaluation/BoxScale_11/model + - nodes/final/ForceDecomposition/histogram.png + - nodes/final/ForceDecomposition/rot_force.png + - nodes/final/ForceDecomposition/trans_force.png + - nodes/final/ForceDecomposition/vib_force.png + final_MLModel: + cmd: zntrack run ipsuite.nodes.Nequip --name final_MLModel + deps: + - nodes/AL2_2/ASEGeoOpt_1/model_outs + - nodes/AL2_2/ASEGeoOpt_1/node-meta.json + - nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_2/CP2KSinglePoint/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint/cp2k + - nodes/AL2_2/CP2KSinglePoint/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection/node-meta.json + - nodes/AL2_2/ConfigurationSelection/selected_configurations.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/ASEGeoOpt_1/model_outs + - nodes/AL2_3/ASEGeoOpt_1/node-meta.json + - nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_3/CP2KSinglePoint/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint/cp2k + - nodes/AL2_3/CP2KSinglePoint/node-meta.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/ASEGeoOpt_1/model_outs + - nodes/AL2_4/ASEGeoOpt_1/node-meta.json + - nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_4/CP2KSinglePoint/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint/cp2k + - nodes/AL2_4/CP2KSinglePoint/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_5/CP2KSinglePoint/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint/cp2k + - nodes/AL2_5/CP2KSinglePoint/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/BoxScale_11/node-meta.json: + - nodes/final/MLModel/metrics.json: cache: false - evaluation_Prediction_12: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 + - nodes/final/MLModel/node-meta.json: + cache: false + outs: + - nodes/final/MLModel/deployed_model.pth + - nodes/final/MLModel/metrics_batch_train.csv + - nodes/final/MLModel/metrics_batch_val.csv + - nodes/final/MLModel/metrics_epoch.csv + - nodes/final/MLModel/model + - nodes/final/MLModel/train.extxyz + - nodes/final/MLModel/validation.extxyz + params: + - final_MLModel + - config/nequip.yaml: null + final_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -4615,78 +4756,109 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/final/MLModel/deployed_model.pth + - nodes/final/MLModel/metrics.json + - nodes/final/MLModel/metrics_batch_train.csv + - nodes/final/MLModel/metrics_batch_val.csv + - nodes/final/MLModel/metrics_epoch.csv + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/train.extxyz + - nodes/final/MLModel/validation.extxyz metrics: - - nodes/evaluation/Prediction_12/node-meta.json: + - nodes/final/Prediction/node-meta.json: cache: false - evaluation_PredictionMetrics_12: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 - deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_12/energy_df.csv - - nodes/evaluation/PredictionMetrics_12/forces_df.csv - - nodes/evaluation/PredictionMetrics_12/plots - - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv + - nodes/final/Prediction/atoms.h5 + final_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics + deps: + - nodes/final/Prediction/atoms.h5 + - nodes/final/Prediction/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: + - nodes/final/PredictionMetrics/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_12/energy.json: + - nodes/final/PredictionMetrics/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_12/forces.json: + - nodes/final/PredictionMetrics/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: + - nodes/final/PredictionMetrics/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_12/node-meta.json: + - nodes/final/PredictionMetrics/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_12/stress.json: + - nodes/final/PredictionMetrics/stress.json: cache: false - evaluation_ForceDecomposition_12: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 - deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_12/histogram.png - - nodes/evaluation/ForceDecomposition_12/rot_force.png - - nodes/evaluation/ForceDecomposition_12/trans_force.png - - nodes/evaluation/ForceDecomposition_12/vib_force.png + - nodes/final/PredictionMetrics/energy_df.csv + - nodes/final/PredictionMetrics/forces_df.csv + - nodes/final/PredictionMetrics/plots + - nodes/final/PredictionMetrics/stress_deviatoric_df.csv + - nodes/final/PredictionMetrics/stress_df.csv + - nodes/final/PredictionMetrics/stress_hydrostatic_df.csv + volume_scan_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_12/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/vib_forces.json: + - nodes/volume_scan/ASEMD/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: + - nodes/volume_scan/ASEMD/steps_before_stopping.json: cache: false - evaluation_BoxScale_12: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 + outs: + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/trajectory.h5 + params: + - volume_scan_ASEMD + - volume_scan_ASEMD+checker_list+0 + - volume_scan_ASEMD+thermostat + volume_scan_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale deps: - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model - nodes/volume_scan/ASEMD/node-meta.json - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_12 - - evaluation_BoxScale_12+mapping + metrics: + - nodes/volume_scan/BoxScale/node-meta.json: + cache: false outs: - - nodes/evaluation/BoxScale_12/atoms.h5 - - nodes/evaluation/BoxScale_12/energies.csv - - nodes/evaluation/BoxScale_12/energy.png - - nodes/evaluation/BoxScale_12/model + - nodes/volume_scan/BoxScale/atoms.h5 + - nodes/volume_scan/BoxScale/energies.csv + - nodes/volume_scan/BoxScale/energy.png + - nodes/volume_scan/BoxScale/model + params: + - volume_scan_BoxScale + - volume_scan_BoxScale+mapping + volume_scan_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/volume_scan/BoxScale/atoms.h5 + - nodes/volume_scan/BoxScale/energies.csv + - nodes/volume_scan/BoxScale/energy.png + - nodes/volume_scan/BoxScale/model + - nodes/volume_scan/BoxScale/node-meta.json metrics: - - nodes/evaluation/BoxScale_12/node-meta.json: + - nodes/volume_scan/CP2KSinglePoint/node-meta.json: cache: false + outs: + - nodes/volume_scan/CP2KSinglePoint/atoms.h5 + - nodes/volume_scan/CP2KSinglePoint/cp2k + params: + - cp2k.yaml: null diff --git a/main.ipynb b/main.ipynb index 5fd49bc..fdfaf73 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-23 13:09:34,296 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-24 15:46:07,797 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -143,11 +143,11 @@ "name": "stderr", "output_type": "stream", "text": [ - "No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)\n", - "2023-10-23 13:09:36.391250: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2023-10-23 13:09:36.391273: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2023-10-23 13:09:36.391285: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2023-10-23 13:09:37.188109: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "An NVIDIA GPU may be present on this machine, but a CUDA-enabled jaxlib is not installed. Falling back to cpu.\n", + "2023-10-24 15:46:10.144770: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", + "2023-10-24 15:46:10.144793: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", + "2023-10-24 15:46:10.144807: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", + "2023-10-24 15:46:10.909300: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" ] } ], @@ -580,6 +580,32 @@ "# Final Model" ] }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2023-10-24 15:46:14,618 (INFO): Please keep track of the parameter file with git, just like the params.yaml. Use 'git add config/nequip.yaml'.\n" + ] + } + ], + "source": [ + "with project.group(\"final\") as final:\n", + " model = ips.models.Nequip(data=train_data, validation_data=test_data, config=\"config/nequip.yaml\")\n", + " # evaluate the model\n", + " prediction = ips.analysis.Prediction(model=model, data=test_data)\n", + " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", + "\n", + " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)\n", + " volume_scan = ips.analysis.BoxScale(\n", + " data=vs_md.atoms, mapping=mapping, model=model, start=0.9, stop=1.7, num=50, data_id=-1\n", + " )" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -589,274 +615,17 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 14, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name SmilesToAtoms --force ...'\n", - "Running DVC command: 'stage add --name Packmol --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name CP2KSinglePoint --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name ASEGeoOpt --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL_0_MLModel --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - 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- { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": 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evaluation_ForceDecomposition_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_11 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_12 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_12 --force ...'\n" + "Running DVC command: 'stage add --name final_Prediction --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n" ] }, { @@ -3252,7 +652,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_12 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" ] }, { @@ -3266,7 +666,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_12 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" ] }, { @@ -3285,7 +685,7 @@ } ], "source": [ - "project.build()" + "project.build(nodes=[final])" ] }, { diff --git a/nodes/final/BoxScale/node-meta.json b/nodes/final/BoxScale/node-meta.json index e6cd92e..fae6c18 100644 --- a/nodes/final/BoxScale/node-meta.json +++ b/nodes/final/BoxScale/node-meta.json @@ -1 +1 @@ -{"uuid": "dc5328e0-6d98-4a73-9a00-345936b2ad9f"} \ No newline at end of file +{"uuid": "9269c8fe-09cd-41b5-9603-deb0506af005"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/node-meta.json b/nodes/final/ForceDecomposition/node-meta.json index 0f10432..096268c 100644 --- a/nodes/final/ForceDecomposition/node-meta.json +++ b/nodes/final/ForceDecomposition/node-meta.json @@ -1 +1 @@ -{"uuid": "dffa2a0c-6f84-4203-975f-b8314d1322b1"} \ No newline at end of file +{"uuid": "84ec582e-c700-478b-9692-7e109bc1b63e"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/rot_forces.json b/nodes/final/ForceDecomposition/rot_forces.json index f05736c..3d8b748 100644 --- a/nodes/final/ForceDecomposition/rot_forces.json +++ b/nodes/final/ForceDecomposition/rot_forces.json @@ -1,8 +1,8 @@ { - "rmse": 33.20344930692469, - "mse": 1102.4690458775178, - "mae": 12.099876187706988, - "max": 3058.7898884711262, - "lp4": 0.0955775290871809, - "rrmse": 0.5851743477545717 + "rmse": 33.0307113012437, + "mse": 1091.0278890661082, + "mae": 11.776689407601493, + "max": 3089.726320687471, + "lp4": 0.09655500639237803, + "rrmse": 0.5821300300129894 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/trans_forces.json b/nodes/final/ForceDecomposition/trans_forces.json index 99da1fa..2bf5448 100644 --- a/nodes/final/ForceDecomposition/trans_forces.json +++ b/nodes/final/ForceDecomposition/trans_forces.json @@ -1,8 +1,8 @@ { - "rmse": 35.97456924626381, - "mse": 1294.16963245423, - "mae": 13.08195725017285, - "max": 3002.327033062507, - "lp4": 0.09316499791330951, - "rrmse": 0.6134634843111386 + "rmse": 35.44310291869519, + "mse": 1256.2135445052193, + "mae": 12.699040948517732, + "max": 3002.8515813391386, + "lp4": 0.09307288301698231, + "rrmse": 0.6044005492451919 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/vib_forces.json b/nodes/final/ForceDecomposition/vib_forces.json index 67f78af..000d70f 100644 --- a/nodes/final/ForceDecomposition/vib_forces.json +++ b/nodes/final/ForceDecomposition/vib_forces.json @@ -1,8 +1,8 @@ { - "rmse": 77.91858610824836, - "mse": 6071.306061108514, - "mae": 42.25831284234515, - "max": 3481.4404457711203, - "lp4": 0.12565919223959018, - "rrmse": 0.11521601489815034 + "rmse": 74.58065490179011, + "mse": 5562.274085579909, + "mae": 38.12465186634512, + "max": 3476.929868399377, + "lp4": 0.12530233901813562, + "rrmse": 0.11028031019891449 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/wasserstein_distance.json b/nodes/final/ForceDecomposition/wasserstein_distance.json index e386aab..bd415cf 100644 --- a/nodes/final/ForceDecomposition/wasserstein_distance.json +++ b/nodes/final/ForceDecomposition/wasserstein_distance.json @@ -1,22 +1,22 @@ { "all": { - "vib": 1.2433949042417908e-06, - "rot": 1.0403453169030267e-05, - "trans": 1.3712571865911708e-05 + "vib": 9.856262444908059e-07, + "rot": 1.1478915627432107e-05, + "trans": 1.6965940929146892e-05 }, "trans": { - "vib": 2.2984474734772506e-06, - "rot": 6.941519443679098e-06, - "trans": 2.105356580904964e-05 + "vib": 2.676547057858793e-06, + "rot": 8.41540370911783e-06, + "trans": 2.564443517062511e-05 }, "rot": { - "vib": 1.2336267455708361e-06, - "rot": 1.5274227608366497e-05, - "trans": 2.5418670075597083e-05 + "vib": 2.1005791621730872e-06, + "rot": 1.732506658138489e-05, + "trans": 2.4399885703829636e-05 }, "vib": { - "vib": 4.091365216865092e-06, - "rot": 7.791289439124463e-06, - "trans": 1.1158799880975973e-05 + "vib": 3.092404254771167e-06, + "rot": 8.442113139290008e-06, + "trans": 1.2757672699742691e-05 } } \ No newline at end of file diff --git a/nodes/final/MLModel/metrics.json b/nodes/final/MLModel/metrics.json new file mode 100644 index 0000000..b4bc0f2 --- /dev/null +++ b/nodes/final/MLModel/metrics.json @@ -0,0 +1,39 @@ +{ + "epoch": 110.0, + " wall": 9095.482, + " LR": 0.005, + "training_loss_f": 0.013423, + "training_loss_e": 1.5476e-05, + "training_loss": 0.013438, + "training_f_mae": 0.0389, + "training_f_rmse": 0.0787, + "training_H_f_mae": 0.0211, + "training_C_f_mae": 0.039, + "training_O_f_mae": 0.124, + "training_S_f_mae": 0.0604, + "training_psavg_f_mae": 0.0611, + "training_H_f_rmse": 0.0323, + "training_C_f_rmse": 0.0581, + "training_O_f_rmse": 0.203, + "training_S_f_rmse": 0.0884, + "training_psavg_f_rmse": 0.0954, + "training_e_mae": 0.756, + "training_e/N_mae": 0.00199, + "validation_loss_f": 0.016532, + "validation_loss_e": 1.8222e-06, + "validation_loss": 0.016534, + "validation_f_mae": 0.0392, + "validation_f_rmse": 0.0873, + "validation_H_f_mae": 0.0205, + "validation_C_f_mae": 0.0379, + "validation_O_f_mae": 0.131, + "validation_S_f_mae": 0.0616, + "validation_psavg_f_mae": 0.0628, + "validation_H_f_rmse": 0.0348, + "validation_C_f_rmse": 0.0612, + "validation_O_f_rmse": 0.228, + "validation_S_f_rmse": 0.0971, + "validation_psavg_f_rmse": 0.105, + "validation_e_mae": 0.269, + "validation_e/N_mae": 0.000709 +} \ No newline at end of file diff --git a/nodes/final/MLModel/node-meta.json b/nodes/final/MLModel/node-meta.json new file mode 100644 index 0000000..b907df5 --- /dev/null +++ b/nodes/final/MLModel/node-meta.json @@ -0,0 +1 @@ +{"uuid": "dda94e6a-2ff0-46e4-815d-7bcd2a726208"} \ No newline at end of file diff --git a/nodes/final/Prediction/node-meta.json b/nodes/final/Prediction/node-meta.json index 37b34fd..74770a8 100644 --- a/nodes/final/Prediction/node-meta.json +++ b/nodes/final/Prediction/node-meta.json @@ -1 +1 @@ -{"uuid": "5a6c3711-47a8-43db-90ef-5b18c9380a6d"} \ No newline at end of file +{"uuid": "48ccc8ca-4076-4e59-b16f-b14a4580dd3d"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/deviat_stress.json b/nodes/final/PredictionMetrics/deviat_stress.json index 88432d0..b789fdb 100644 --- a/nodes/final/PredictionMetrics/deviat_stress.json +++ b/nodes/final/PredictionMetrics/deviat_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.00019066720916778736, - "mse": 3.635398465183278e-08, - "mae": 0.00014026115344043416, - "max": 0.0009583366719103092, - "lp4": 1.7071061473333527e-06, - "rrmse": 0.10728610792707423 + "rmse": 0.0001819033745147183, + "mse": 3.308883765984187e-08, + "mae": 0.00013182080811262984, + "max": 0.001208212186136046, + "lp4": 1.7918770759760353e-06, + "rrmse": 0.1023548052948697 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/energy.json b/nodes/final/PredictionMetrics/energy.json index 7015662..06dc36f 100644 --- a/nodes/final/PredictionMetrics/energy.json +++ b/nodes/final/PredictionMetrics/energy.json @@ -1,8 +1,8 @@ { - "rmse": 2.213802535370328, - "mse": 4.900921665612093, - "mae": 1.9407722632185878, - "max": 4.812930954445619, - "lp4": 0.08160489975396622, - "rrmse": 0.1953431850044434 + "rmse": 0.9149592609335615, + "mse": 0.8371504491680891, + "mae": 0.7078401234843547, + "max": 2.6770346420962596, + "lp4": 0.0383162762532337, + "rrmse": 0.08073486832021137 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/forces.json b/nodes/final/PredictionMetrics/forces.json index c7e448a..81b6a1e 100644 --- a/nodes/final/PredictionMetrics/forces.json +++ b/nodes/final/PredictionMetrics/forces.json @@ -1,8 +1,8 @@ { - "rmse": 107.24520134361879, - "mse": 11501.533211233334, - "mae": 46.02709729453343, - "max": 7660.761026301045, - "lp4": 0.23468932447768467, - "rrmse": 0.14387531252560778 + "rmse": 104.27519201895362, + "mse": 10873.315670589647, + "mae": 41.04640603382948, + "max": 7636.210688284053, + "lp4": 0.23439571194156306, + "rrmse": 0.13989088231859978 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/hydro_stress.json b/nodes/final/PredictionMetrics/hydro_stress.json index cead9fb..64c9805 100644 --- a/nodes/final/PredictionMetrics/hydro_stress.json +++ b/nodes/final/PredictionMetrics/hydro_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0011307787821003023, - "mse": 1.278660654048243e-06, - "mae": 0.0010765052130444427, - "max": 0.002636701193138452, - "lp4": 3.787322013051269e-05, - "rrmse": 0.12984951764420075 + "rmse": 0.0004320074195277096, + "mse": 1.8663041052699047e-07, + "mae": 0.00030300313486026926, + "max": 0.0017465741894752257, + "lp4": 2.0723813647451394e-05, + "rrmse": 0.04960824869758932 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/node-meta.json b/nodes/final/PredictionMetrics/node-meta.json index fb6ec02..6b66b58 100644 --- a/nodes/final/PredictionMetrics/node-meta.json +++ b/nodes/final/PredictionMetrics/node-meta.json @@ -1 +1 @@ -{"uuid": "56a319f8-ecf4-4038-9862-9192090d81f4"} \ No newline at end of file +{"uuid": "c3aebb5e-161f-49b4-9efc-b8e485aa5b52"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/stress.json b/nodes/final/PredictionMetrics/stress.json index 674c903..21a9d08 100644 --- a/nodes/final/PredictionMetrics/stress.json +++ b/nodes/final/PredictionMetrics/stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0006801280781352242, - "mse": 4.625742026679137e-07, - "mae": 0.0004475312851149089, - "max": 0.0027381063882959537, - "lp4": 5.700115956031479e-06, - "rrmse": 0.12097596523735125 + "rmse": 0.0003087053198475401, + "mse": 9.529897450217204e-08, + "mae": 0.00019699488579706903, + "max": 0.0019585979108791285, + "lp4": 3.331871722101991e-06, + "rrmse": 0.05491013419833585 } \ No newline at end of file diff --git a/params.yaml b/params.yaml index 0d7571e..f0c21d9 100644 --- a/params.yaml +++ b/params.yaml @@ -1002,6 +1002,17 @@ evaluation_BoxScale_9: stop: 1.7 evaluation_BoxScale_9+mapping: frozen: false +final_BoxScale: + data_id: -1 + num: 50 + start: 0.9 + stop: 1.7 +final_BoxScale+mapping: + frozen: false +final_MLModel: + use_energy: true + use_forces: true + use_stresses: false volume_scan_ASEMD: data_id: -1 dump_rate: 1000 diff --git a/zntrack.json b/zntrack.json index e783cc3..74feed5 100644 --- a/zntrack.json +++ b/zntrack.json @@ -14285,5 +14285,508 @@ "_type": "pathlib.Path", "value": "nodes/evaluation_BoxScale_12+mapping" } + }, + "final_MLModel": { + "config": "config/nequip.yaml", + "data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_2_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_3_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_4_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "AL2_5_ASEGeoOpt_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "deployed_model": { + "_type": "pathlib.Path", + "value": "$nwd$/deployed_model.pth" + }, + "device": "cuda", + "metrics_batch_train": { + "_type": "pathlib.Path", + "value": "$nwd$/metrics_batch_train.csv" + }, + "metrics_batch_val": { + "_type": "pathlib.Path", + "value": "$nwd$/metrics_batch_val.csv" + }, + "metrics_epoch": { + "_type": "pathlib.Path", + "value": "$nwd$/metrics_epoch.csv" + }, + "model_directory": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "train_data_file": { + "_type": "pathlib.Path", + "value": "$nwd$/train.extxyz" + }, + "validation_data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "validation_data_file": { + "_type": "pathlib.Path", + "value": "$nwd$/validation.extxyz" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/MLModel" + } + }, + "final_Prediction": { + "data": { + "_type": "znflow.CombinedConnections", + "value": { + "connections": [ + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "AL2_2_ConfigurationSelection_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_2_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_3_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_4_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + }, + { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "CP2KSinglePoint", + "name": "AL2_5_CP2KSinglePoint_1", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + ], + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Nequip", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/Prediction" + } + }, + "final_PredictionMetrics": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "energy_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/energy_df.csv" + }, + "forces_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/forces_df.csv" + }, + "plots_dir": { + "_type": "pathlib.Path", + "value": "$nwd$/plots" + }, + "stress_deviatoric_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_deviatoric_df.csv" + }, + "stress_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_df.csv" + }, + "stress_hydrostatic_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_hydrostatic_df.csv" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/PredictionMetrics" + } + }, + "final_ForceDecomposition": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "histogram_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/histogram.png" + }, + "rot_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/rot_force.png" + }, + "trans_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/trans_force.png" + }, + "vib_force_plt": { + "_type": "pathlib.Path", + "value": "$nwd$/vib_force.png" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ForceDecomposition" + } + }, + "final_BoxScale": { + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEMD", + "name": "volume_scan_ASEMD", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "mapping": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "BarycenterMapping", + "name": "final_BoxScale+mapping", + "remote": null, + "rev": null + } + }, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Nequip", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "plot": { + "_type": "pathlib.Path", + "value": "$nwd$/energy.png" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/BoxScale" + } + }, + "final_BoxScale+mapping": { + "data": null, + "data_file": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final_BoxScale+mapping" + } } } \ No newline at end of file From 53220214620d7cec9839f14152d2a16ce057d49d Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Wed, 25 Oct 2023 09:01:03 +0200 Subject: [PATCH 2/4] md --- dvc.lock | 91 ++++++++++--------- dvc.yaml | 28 ++++++ main.ipynb | 87 +++++++----------- nodes/deployment/ASEMD/.gitignore | 3 + nodes/deployment/ASEMD/node-meta.json | 1 + .../ASEMD/steps_before_stopping.json | 1 + params.yaml | 15 +++ zntrack.json | 68 ++++++++++++++ 8 files changed, 196 insertions(+), 98 deletions(-) create mode 100644 nodes/deployment/ASEMD/.gitignore create mode 100644 nodes/deployment/ASEMD/node-meta.json create mode 100644 nodes/deployment/ASEMD/steps_before_stopping.json diff --git a/dvc.lock b/dvc.lock index efb9c6b..2aafbdc 100644 --- a/dvc.lock +++ b/dvc.lock @@ -24931,53 +24931,53 @@ stages: deployment_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name deployment_ASEMD deps: - - path: nodes/deployment/ASEGeoOpt_1/model_outs + - path: nodes/ASEGeoOpt/model_outs hash: md5 - md5: 64586897446153f477c052dd0e2579ad.dir - size: 11 - nfiles: 1 - - path: nodes/deployment/ASEGeoOpt_1/node-meta.json + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json hash: md5 - md5: 54dd4504d292044119e2c79c406e733a + md5: 336193404ed866dfebe5a4c56f8ef2f8 size: 48 - - path: nodes/deployment/ASEGeoOpt_1/trajectory.h5 + - path: nodes/ASEGeoOpt/trajectory.h5 hash: md5 - md5: e4085d4154e8332a3b657f797db78084 - size: 320328320 - - path: nodes/deployment/ASEMD_modifier_0/node-meta.json + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/final/MLModel/deployed_model.pth hash: md5 - md5: 7264caa634a50f37def33182dcffd544 - size: 48 - - path: nodes/deployment/ASEMD_thermostat/node-meta.json + md5: 0d1aa29f6dbf313c7a607ff12090f180 + size: 3878783 + - path: nodes/final/MLModel/metrics.json hash: md5 - md5: 346b6344b61cb34e47fdcfa1ac9af9ce - size: 48 - - path: nodes/final/MLModel/apax_model + md5: cd8c42061986c4db3c64fd7d0321441d + size: 1202 + - path: nodes/final/MLModel/metrics_batch_train.csv hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + md5: 5385f6c8312fc1098632e3405842a086 + size: 2947729 + - path: nodes/final/MLModel/metrics_batch_val.csv hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json + md5: b5c7f733095a765acb3ddcc2819495e3 + size: 637531 + - path: nodes/final/MLModel/metrics_epoch.csv hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: 3cc3a3891c74481517c95574d4049b31 + size: 59044 + - path: nodes/final/MLModel/model + hash: md5 + md5: bddd1093abcb9b998d16fb6e0d0f2042.dir + size: 254740801 + nfiles: 15 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 56730ea155e0f21c663626a1bd25db64 size: 48 - - path: nodes/final/MLModel/train.log - hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + - path: nodes/final/MLModel/train.extxyz hash: md5 md5: 62aefae4f1f98b786fd0043520826f43 size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/validation.extxyz hash: md5 md5: a8f3d00578a4b86fc83b048a1d86dbfb size: 5762003 @@ -24985,19 +24985,24 @@ stages: params.yaml: deployment_ASEMD: data_id: -1 - dump_rate: 1000 - init_temperature: + dump_rate: 10000 + pop_last: false repeat: - 1 - 1 - 1 - sampling_rate: 100 - steps: 100000 + sampling_rate: 1 + steps: 10000 + use_momenta: false + deployment_ASEMD+thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 outs: - path: nodes/deployment/ASEMD/metrics_dict.csv hash: md5 - md5: d81193a3ab4a85ef78ce4389252e2ef5 - size: 42133 + md5: 48841c8c53648e5e627cc01711874c66 + size: 431355 - path: nodes/deployment/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -25005,7 +25010,7 @@ stages: nfiles: 1 - path: nodes/deployment/ASEMD/node-meta.json hash: md5 - md5: 04b535af4f5165f7d0863ed4fbee9c5d + md5: dffb3ac54fdefc4306adad9d63e9238b size: 48 - path: nodes/deployment/ASEMD/steps_before_stopping.json hash: md5 @@ -25013,12 +25018,8 @@ stages: size: 2 - path: nodes/deployment/ASEMD/trajectory.h5 hash: md5 - md5: 12a5d06f241f0a66de2f5e518643af6f - size: 839641608 - - path: nodes/deployment/ASEMD/velocities_cache.json - hash: md5 - md5: 3c57ddb3cdf2b8b8fe7ea92c78290433 - size: 327902 + md5: 813d013467e83214613d1f205aa55219 + size: 340162464 deployment_ApaxJaxMD: cmd: zntrack run ipsuite.nodes.ApaxJaxMD --name deployment_ApaxJaxMD deps: diff --git a/dvc.yaml b/dvc.yaml index 46217be..56b9d97 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -163,6 +163,7 @@ plots: x_label: Scale factor of the initial cell y: y y_label: predicted energy +- nodes/deployment/ASEMD/metrics_dict.csv: {} stages: AL2_0_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt @@ -3463,6 +3464,33 @@ stages: - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json params: - bootstrap_1_ConfigurationSelection_2 + deployment_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name deployment_ASEMD + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/final/MLModel/deployed_model.pth + - nodes/final/MLModel/metrics.json + - nodes/final/MLModel/metrics_batch_train.csv + - nodes/final/MLModel/metrics_batch_val.csv + - nodes/final/MLModel/metrics_epoch.csv + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/train.extxyz + - nodes/final/MLModel/validation.extxyz + metrics: + - nodes/deployment/ASEMD/node-meta.json: + cache: false + - nodes/deployment/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/deployment/ASEMD/metrics_dict.csv + - nodes/deployment/ASEMD/model + - nodes/deployment/ASEMD/trajectory.h5 + params: + - deployment_ASEMD + - deployment_ASEMD+thermostat evaluation_BoxScale: cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale deps: diff --git a/main.ipynb b/main.ipynb index fdfaf73..71501eb 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-24 15:46:07,797 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-25 07:52:38,772 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -144,10 +144,10 @@ "output_type": "stream", "text": [ "An NVIDIA GPU may be present on this machine, but a CUDA-enabled jaxlib is not installed. Falling back to cpu.\n", - "2023-10-24 15:46:10.144770: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2023-10-24 15:46:10.144793: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2023-10-24 15:46:10.144807: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2023-10-24 15:46:10.909300: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "2023-10-25 07:52:41.133736: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", + "2023-10-25 07:52:41.133757: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", + "2023-10-25 07:52:41.133772: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", + "2023-10-25 07:52:41.907257: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" ] } ], @@ -589,7 +589,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-24 15:46:14,618 (INFO): Please keep track of the parameter file with git, just like the params.yaml. Use 'git add config/nequip.yaml'.\n" + "2023-10-25 07:52:45,337 (INFO): Please keep track of the parameter file with git, just like the params.yaml. Use 'git add config/nequip.yaml'.\n" ] } ], @@ -610,82 +610,63 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Build the graph" + "# Deployment" ] }, { "cell_type": "code", "execution_count": 14, "metadata": {}, + "outputs": [], + "source": [ + "with project.group(\"deployment\") as deployment:\n", + " md = ips.calculators.ASEMD(\n", + " model=model,\n", + " data=geopt.atoms,\n", + " data_id=-1,\n", + " thermostat=thermostat,\n", + " steps=10000,\n", + " sampling_rate=1,\n", + " dump_rate=10000,\n", + " )" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Build the graph" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name final_MLModel --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" + "Running DVC command: 'stage add --name deployment_ASEMD --force ...'\n" ] }, { "name": "stderr", "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name final_Prediction --force ...'\n", - "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", "text": [ "\u0000" ] }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" - ] - }, { "name": "stdout", "output_type": "stream", "text": [ "\u0000" ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000" - ] } ], "source": [ - "project.build(nodes=[final])" + "project.build(nodes=[deployment])" ] }, { diff --git a/nodes/deployment/ASEMD/.gitignore b/nodes/deployment/ASEMD/.gitignore new file mode 100644 index 0000000..c8ee395 --- /dev/null +++ b/nodes/deployment/ASEMD/.gitignore @@ -0,0 +1,3 @@ +/trajectory.h5 +/model +/metrics_dict.csv diff --git a/nodes/deployment/ASEMD/node-meta.json b/nodes/deployment/ASEMD/node-meta.json new file mode 100644 index 0000000..ef6f960 --- /dev/null +++ b/nodes/deployment/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e163c7d2-a8ed-4704-99f4-0a1f033ee08a"} \ No newline at end of file diff --git a/nodes/deployment/ASEMD/steps_before_stopping.json b/nodes/deployment/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/deployment/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/params.yaml b/params.yaml index f0c21d9..191019b 100644 --- a/params.yaml +++ b/params.yaml @@ -911,6 +911,21 @@ bootstrap_1_ConfigurationSelection_1: bootstrap_1_ConfigurationSelection_2: n_configurations: 20 seed: 1234 +deployment_ASEMD: + data_id: -1 + dump_rate: 10000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + steps: 10000 + use_momenta: false +deployment_ASEMD+thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 evaluation_BoxScale: data_id: -1 num: 50 diff --git a/zntrack.json b/zntrack.json index 74feed5..b29bdd5 100644 --- a/zntrack.json +++ b/zntrack.json @@ -14788,5 +14788,73 @@ "_type": "pathlib.Path", "value": "nodes/final_BoxScale+mapping" } + }, + "deployment_ASEMD": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Nequip", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "modifier": null, + "thermostat": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "LangevinThermostat", + "name": "deployment_ASEMD+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment/ASEMD" + } + }, + "deployment_ASEMD+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment_ASEMD+thermostat" + } } } \ No newline at end of file From 08becd7d9f34021f9e9ad9c3269162ae1238336e Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Thu, 26 Oct 2023 14:24:20 +0200 Subject: [PATCH 3/4] AIMD metrics --- .gitignore | 3 +- data.dvc | 6 + dvc.lock | 192 +++++++++++++++++ dvc.yaml | 193 ++++++++++++----- main.ipynb | 127 ++++++++++- nodes/final/AddData/.gitignore | 1 + nodes/final/AddData/node-meta.json | 1 + nodes/final/ConfigurationSelection/.gitignore | 1 + .../ConfigurationSelection/node-meta.json | 1 + .../final/ConfigurationSelection_1/.gitignore | 1 + .../ConfigurationSelection_1/node-meta.json | 1 + nodes/final/PredictionMetrics_1/.gitignore | 6 + .../PredictionMetrics_1/deviat_stress.json | 1 + nodes/final/PredictionMetrics_1/energy.json | 8 + nodes/final/PredictionMetrics_1/forces.json | 8 + .../PredictionMetrics_1/hydro_stress.json | 1 + .../final/PredictionMetrics_1/node-meta.json | 1 + nodes/final/PredictionMetrics_1/stress.json | 1 + nodes/final/Prediction_1/.gitignore | 1 + nodes/final/Prediction_1/node-meta.json | 1 + params.yaml | 12 ++ zntrack.json | 199 +++++++++++++++--- 22 files changed, 674 insertions(+), 92 deletions(-) create mode 100644 data.dvc create mode 100644 nodes/final/AddData/.gitignore create mode 100644 nodes/final/AddData/node-meta.json create mode 100644 nodes/final/ConfigurationSelection/.gitignore create mode 100644 nodes/final/ConfigurationSelection/node-meta.json create mode 100644 nodes/final/ConfigurationSelection_1/.gitignore create mode 100644 nodes/final/ConfigurationSelection_1/node-meta.json create mode 100644 nodes/final/PredictionMetrics_1/.gitignore create mode 100644 nodes/final/PredictionMetrics_1/deviat_stress.json create mode 100644 nodes/final/PredictionMetrics_1/energy.json create mode 100644 nodes/final/PredictionMetrics_1/forces.json create mode 100644 nodes/final/PredictionMetrics_1/hydro_stress.json create mode 100644 nodes/final/PredictionMetrics_1/node-meta.json create mode 100644 nodes/final/PredictionMetrics_1/stress.json create mode 100644 nodes/final/Prediction_1/.gitignore create mode 100644 nodes/final/Prediction_1/node-meta.json diff --git a/.gitignore b/.gitignore index 5a462b8..eb90618 100644 --- a/.gitignore +++ b/.gitignore @@ -162,4 +162,5 @@ cython_debug/ /dftd3.dat /GTH_POTENTIALS slurm-* -mdsuite/ \ No newline at end of file +mdsuite/ +/data diff --git a/data.dvc b/data.dvc new file mode 100644 index 0000000..b2f5b0d --- /dev/null +++ b/data.dvc @@ -0,0 +1,6 @@ +outs: +- md5: 3aa12bf307cc28e7f98aa6907ab7be2f.dir + size: 481107836 + nfiles: 1 + hash: md5 + path: data diff --git a/dvc.lock b/dvc.lock index 2aafbdc..b6b8232 100644 --- a/dvc.lock +++ b/dvc.lock @@ -27708,3 +27708,195 @@ stages: hash: md5 md5: 9ee335c752c4d5577011c881bff26eb5 size: 469216 + final_AddData: + cmd: zntrack run ipsuite.nodes.AddData --name final_AddData + deps: + - path: data/aimd_360K.extxyz + hash: md5 + md5: 381d0eed5fb9a93d07c2100df9f58c76 + size: 481107836 + params: + params.yaml: + final_AddData: + lines_to_read: + outs: + - path: nodes/final/AddData/atoms.h5 + hash: md5 + md5: 7326ed23cf6839c1d672dbb367af54be + size: 259998432 + - path: nodes/final/AddData/node-meta.json + hash: md5 + md5: ec9d185b8e804fd00984421b23a4173a + size: 48 + final_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name final_ConfigurationSelection + deps: + - path: nodes/final/AddData/atoms.h5 + hash: md5 + md5: 7326ed23cf6839c1d672dbb367af54be + size: 259998432 + - path: nodes/final/AddData/node-meta.json + hash: md5 + md5: ec9d185b8e804fd00984421b23a4173a + size: 48 + params: + params.yaml: + final_ConfigurationSelection: + indices: + _type: slice + value: + start: 2000 + step: 1 + stop: + outs: + - path: nodes/final/ConfigurationSelection/node-meta.json + hash: md5 + md5: f5f0853a8339091ba6981784e32847cf + size: 48 + - path: nodes/final/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: dac85c4754f4d96d05cd4a409413701e + size: 142046 + final_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name final_ConfigurationSelection_1 + deps: + - path: nodes/final/ConfigurationSelection/node-meta.json + hash: md5 + md5: f5f0853a8339091ba6981784e32847cf + size: 48 + - path: nodes/final/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: dac85c4754f4d96d05cd4a409413701e + size: 142046 + params: + params.yaml: + final_ConfigurationSelection_1: + n_configurations: 100 + seed: 1234 + outs: + - path: nodes/final/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 35ffa5b767dab20caee6373082e5fbc6 + size: 48 + - path: nodes/final/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: 8fadc160ffc2750e0c9f5b4eec0efbdd + size: 1439 + final_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction_1 + deps: + - path: nodes/final/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 35ffa5b767dab20caee6373082e5fbc6 + size: 48 + - path: nodes/final/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: 8fadc160ffc2750e0c9f5b4eec0efbdd + size: 1439 + - path: nodes/final/MLModel/deployed_model.pth + hash: md5 + md5: 0d1aa29f6dbf313c7a607ff12090f180 + size: 3878783 + - path: nodes/final/MLModel/metrics.json + hash: md5 + md5: cd8c42061986c4db3c64fd7d0321441d + size: 1202 + - path: nodes/final/MLModel/metrics_batch_train.csv + hash: md5 + md5: 5385f6c8312fc1098632e3405842a086 + size: 2947729 + - path: nodes/final/MLModel/metrics_batch_val.csv + hash: md5 + md5: b5c7f733095a765acb3ddcc2819495e3 + size: 637531 + - path: nodes/final/MLModel/metrics_epoch.csv + hash: md5 + md5: 3cc3a3891c74481517c95574d4049b31 + size: 59044 + - path: nodes/final/MLModel/model + hash: md5 + md5: bddd1093abcb9b998d16fb6e0d0f2042.dir + size: 254740801 + nfiles: 15 + - path: nodes/final/MLModel/node-meta.json + hash: md5 + md5: 56730ea155e0f21c663626a1bd25db64 + size: 48 + - path: nodes/final/MLModel/train.extxyz + hash: md5 + md5: 62aefae4f1f98b786fd0043520826f43 + size: 18864393 + - path: nodes/final/MLModel/validation.extxyz + hash: md5 + md5: a8f3d00578a4b86fc83b048a1d86dbfb + size: 5762003 + outs: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: d09d03deb3ae0b35339d428e2fa1ac2a + size: 2519936 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: 3349db7ccd94d50e51a8cae97f22cfbf + size: 48 + final_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics_1 + deps: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: d09d03deb3ae0b35339d428e2fa1ac2a + size: 2519936 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: 3349db7ccd94d50e51a8cae97f22cfbf + size: 48 + outs: + - path: nodes/final/PredictionMetrics_1/deviat_stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/energy.json + hash: md5 + md5: c14f2a783cc957f4397e9c0fb7ad9aca + size: 187 + - path: nodes/final/PredictionMetrics_1/energy_df.csv + hash: md5 + md5: ed013b89551c97c478b52ddd9b82147d + size: 4243 + - path: nodes/final/PredictionMetrics_1/forces.json + hash: md5 + md5: 8ded4ed3ca54fc0c035ead4533a4f234 + size: 190 + - path: nodes/final/PredictionMetrics_1/forces_df.csv + hash: md5 + md5: d3393db777b569808ed76ed00135ebf1 + size: 5206870 + - path: nodes/final/PredictionMetrics_1/hydro_stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/node-meta.json + hash: md5 + md5: d12e3f182527522353ce9fa62d0cf9e7 + size: 48 + - path: nodes/final/PredictionMetrics_1/plots + hash: md5 + md5: bb1652ab2b3c4d8a3a23eb7e76e6e491.dir + size: 165124 + nfiles: 2 + - path: nodes/final/PredictionMetrics_1/stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/stress_deviatoric_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + - path: nodes/final/PredictionMetrics_1/stress_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + - path: nodes/final/PredictionMetrics_1/stress_hydrostatic_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 diff --git a/dvc.yaml b/dvc.yaml index 56b9d97..9ef00a9 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -262,7 +262,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint/atoms.h5 - nodes/AL2_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_0_CP2KSinglePoint_1 deps: @@ -281,7 +281,7 @@ stages: - nodes/AL2_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_0_ConfigurationSelection deps: @@ -382,7 +382,7 @@ stages: - nodes/AL2_0/MLModel/val_atoms.extxyz params: - AL2_0_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_0_MLModel_1 deps: @@ -449,7 +449,7 @@ stages: - nodes/AL2_0/MLModel_1/val_atoms.extxyz params: - AL2_0_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_1_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_1_ASEGeoOpt deps: @@ -547,7 +547,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint/atoms.h5 - nodes/AL2_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_1_CP2KSinglePoint_1 deps: @@ -566,7 +566,7 @@ stages: - nodes/AL2_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_1_ConfigurationSelection deps: @@ -676,7 +676,7 @@ stages: - nodes/AL2_1/MLModel/val_atoms.extxyz params: - AL2_1_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_1_MLModel_1 deps: @@ -752,7 +752,7 @@ stages: - nodes/AL2_1/MLModel_1/val_atoms.extxyz params: - AL2_1_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_2_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_2_ASEGeoOpt deps: @@ -846,7 +846,7 @@ stages: - nodes/AL2_2/CP2KSinglePoint/atoms.h5 - nodes/AL2_2/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_2_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_2_CP2KSinglePoint_1 deps: @@ -862,7 +862,7 @@ stages: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_2_ConfigurationSelection deps: @@ -1016,7 +1016,7 @@ stages: - nodes/AL2_2/MLModel/val_atoms.extxyz params: - AL2_2_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_2_MLModel_1 deps: @@ -1037,7 +1037,7 @@ stages: - nodes/AL2_2/MLModel_1/val_atoms.extxyz params: - AL2_2_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_3_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_3_ASEGeoOpt deps: @@ -1128,7 +1128,7 @@ stages: - nodes/AL2_3/CP2KSinglePoint/atoms.h5 - nodes/AL2_3/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_3_CP2KSinglePoint_1 deps: @@ -1144,7 +1144,7 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_3_ConfigurationSelection deps: @@ -1217,7 +1217,7 @@ stages: - nodes/AL2_3/MLModel/val_atoms.extxyz params: - AL2_3_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_3_MLModel_1 deps: @@ -1247,7 +1247,7 @@ stages: - nodes/AL2_3/MLModel_1/val_atoms.extxyz params: - AL2_3_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_4_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_4_ASEGeoOpt deps: @@ -1338,7 +1338,7 @@ stages: - nodes/AL2_4/CP2KSinglePoint/atoms.h5 - nodes/AL2_4/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_4_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_4_CP2KSinglePoint_1 deps: @@ -1354,7 +1354,7 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_4_ConfigurationSelection deps: @@ -1436,7 +1436,7 @@ stages: - nodes/AL2_4/MLModel/val_atoms.extxyz params: - AL2_4_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_4_MLModel_1 deps: @@ -1475,7 +1475,7 @@ stages: - nodes/AL2_4/MLModel_1/val_atoms.extxyz params: - AL2_4_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL2_5_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt deps: @@ -1566,7 +1566,7 @@ stages: - nodes/AL2_5/CP2KSinglePoint/atoms.h5 - nodes/AL2_5/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_5_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 deps: @@ -1582,7 +1582,7 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL2_5_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection deps: @@ -1673,7 +1673,7 @@ stages: - nodes/AL2_5/MLModel/val_atoms.extxyz params: - AL2_5_MLModel - - config/apax_al2_1.yaml: null + - config/apax_al2_1.yaml: AL2_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel_1 deps: @@ -1721,7 +1721,7 @@ stages: - nodes/AL2_5/MLModel_1/val_atoms.extxyz params: - AL2_5_MLModel_1 - - config/apax_al2_2.yaml: null + - config/apax_al2_2.yaml: AL_0_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_0_ASEMD deps: @@ -1762,7 +1762,7 @@ stages: - nodes/AL_0/CP2KSinglePoint/atoms.h5 - nodes/AL_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_0_CP2KSinglePoint_1 deps: @@ -1781,7 +1781,7 @@ stages: - nodes/AL_0/CP2KSinglePoint_1/atoms.h5 - nodes/AL_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_0_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_0_ConfigurationSelection deps: @@ -1892,7 +1892,7 @@ stages: - nodes/AL_0/MLModel/val_atoms.extxyz params: - AL_0_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_0_MLModel_1 deps: @@ -1911,7 +1911,7 @@ stages: - nodes/AL_0/MLModel_1/val_atoms.extxyz params: - AL_0_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_1_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_1_ASEMD deps: @@ -1952,7 +1952,7 @@ stages: - nodes/AL_1/CP2KSinglePoint/atoms.h5 - nodes/AL_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_1_CP2KSinglePoint_1 deps: @@ -1971,7 +1971,7 @@ stages: - nodes/AL_1/CP2KSinglePoint_1/atoms.h5 - nodes/AL_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_1_ConfigurationSelection deps: @@ -2088,7 +2088,7 @@ stages: - nodes/AL_1/MLModel/val_atoms.extxyz params: - AL_1_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_1_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_1_MLModel_1 deps: @@ -2113,7 +2113,7 @@ stages: - nodes/AL_1/MLModel_1/val_atoms.extxyz params: - AL_1_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_2_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_2_ASEMD deps: @@ -2154,7 +2154,7 @@ stages: - nodes/AL_2/CP2KSinglePoint/atoms.h5 - nodes/AL_2/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_2_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_2_CP2KSinglePoint_1 deps: @@ -2173,7 +2173,7 @@ stages: - nodes/AL_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL_2/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_2_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_2_ConfigurationSelection deps: @@ -2296,7 +2296,7 @@ stages: - nodes/AL_2/MLModel/val_atoms.extxyz params: - AL_2_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_2_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_2_MLModel_1 deps: @@ -2327,7 +2327,7 @@ stages: - nodes/AL_2/MLModel_1/val_atoms.extxyz params: - AL_2_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_3_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_3_ASEMD deps: @@ -2368,7 +2368,7 @@ stages: - nodes/AL_3/CP2KSinglePoint/atoms.h5 - nodes/AL_3/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_3_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_3_CP2KSinglePoint_1 deps: @@ -2387,7 +2387,7 @@ stages: - nodes/AL_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL_3/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_3_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_3_ConfigurationSelection deps: @@ -2516,7 +2516,7 @@ stages: - nodes/AL_3/MLModel/val_atoms.extxyz params: - AL_3_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_3_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_3_MLModel_1 deps: @@ -2553,7 +2553,7 @@ stages: - nodes/AL_3/MLModel_1/val_atoms.extxyz params: - AL_3_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_4_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_4_ASEMD deps: @@ -2594,7 +2594,7 @@ stages: - nodes/AL_4/CP2KSinglePoint/atoms.h5 - nodes/AL_4/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_4_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_4_CP2KSinglePoint_1 deps: @@ -2613,7 +2613,7 @@ stages: - nodes/AL_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL_4/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_4_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_4_ConfigurationSelection deps: @@ -2748,7 +2748,7 @@ stages: - nodes/AL_4/MLModel/val_atoms.extxyz params: - AL_4_MLModel - - config/apax_1.yaml: null + - config/apax_1.yaml: AL_4_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_4_MLModel_1 deps: @@ -2791,7 +2791,7 @@ stages: - nodes/AL_4/MLModel_1/val_atoms.extxyz params: - AL_4_MLModel_1 - - config/apax_2.yaml: null + - config/apax_2.yaml: AL_5_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name AL_5_ASEMD deps: @@ -2832,7 +2832,7 @@ stages: - nodes/AL_5/CP2KSinglePoint/atoms.h5 - nodes/AL_5/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_5_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL_5_CP2KSinglePoint_1 deps: @@ -2851,7 +2851,7 @@ stages: - nodes/AL_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL_5/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: AL_5_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL_5_ConfigurationSelection deps: @@ -2992,7 +2992,7 @@ stages: - nodes/AL_5/MLModel/val_atoms.extxyz params: - AL_5_MLModel - - config/apax_3.yaml: null + - config/apax_3.yaml: AL_5_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name AL_5_MLModel_1 deps: @@ -3041,7 +3041,7 @@ stages: - nodes/AL_5/MLModel_1/val_atoms.extxyz params: - AL_5_MLModel_1 - - config/apax_4.yaml: null + - config/apax_4.yaml: ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name ASEGeoOpt deps: @@ -3075,7 +3075,7 @@ stages: - nodes/CP2KSinglePoint/atoms.h5 - nodes/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: ConfigurationSelection: cmd: zntrack run ipsuite.nodes.RandomSelection --name ConfigurationSelection deps: @@ -3135,7 +3135,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: bootstrap_0_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_0_CP2KSinglePoint_1 deps: @@ -3158,7 +3158,7 @@ stages: - nodes/bootstrap_0/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_0/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: bootstrap_0_EnsembleModel: cmd: zntrack run ipsuite.nodes.EnsembleModel --name bootstrap_0_EnsembleModel deps: @@ -3241,7 +3241,7 @@ stages: - nodes/bootstrap_0/MLModel/val_atoms.extxyz params: - bootstrap_0_MLModel - - config/apax_3.yaml: null + - config/apax_3.yaml: bootstrap_0_MLModel_1: cmd: zntrack run ipsuite.nodes.Apax --name bootstrap_0_MLModel_1 deps: @@ -3302,7 +3302,7 @@ stages: - nodes/bootstrap_0/MLModel_1/val_atoms.extxyz params: - bootstrap_0_MLModel_1 - - config/apax_4.yaml: null + - config/apax_4.yaml: bootstrap_0_RotateMolecules: cmd: zntrack run ipsuite.nodes.RotateMolecules --name bootstrap_0_RotateMolecules deps: @@ -3403,7 +3403,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: bootstrap_1_CP2KSinglePoint_1: cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name bootstrap_1_CP2KSinglePoint_1 deps: @@ -3422,7 +3422,7 @@ stages: - nodes/bootstrap_1/CP2KSinglePoint_1/atoms.h5 - nodes/bootstrap_1/CP2KSinglePoint_1/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: bootstrap_1_ConfigurationSelection: cmd: zntrack run ipsuite.nodes.ThresholdSelection --name bootstrap_1_ConfigurationSelection deps: @@ -4769,7 +4769,7 @@ stages: - nodes/final/MLModel/validation.extxyz params: - final_MLModel - - config/nequip.yaml: null + - config/nequip.yaml: final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: @@ -4889,4 +4889,83 @@ stages: - nodes/volume_scan/CP2KSinglePoint/atoms.h5 - nodes/volume_scan/CP2KSinglePoint/cp2k params: - - cp2k.yaml: null + - cp2k.yaml: + final_AddData: + cmd: zntrack run ipsuite.nodes.AddData --name final_AddData + deps: + - data/aimd_360K.extxyz + params: + - final_AddData + outs: + - nodes/final/AddData/atoms.h5 + metrics: + - nodes/final/AddData/node-meta.json: + cache: false + final_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name final_ConfigurationSelection + deps: + - nodes/final/AddData/atoms.h5 + - nodes/final/AddData/node-meta.json + params: + - final_ConfigurationSelection + outs: + - nodes/final/ConfigurationSelection/selected_configurations.json + metrics: + - nodes/final/ConfigurationSelection/node-meta.json: + cache: false + final_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name final_ConfigurationSelection_1 + deps: + - nodes/final/ConfigurationSelection/node-meta.json + - nodes/final/ConfigurationSelection/selected_configurations.json + params: + - final_ConfigurationSelection_1 + outs: + - nodes/final/ConfigurationSelection_1/selected_configurations.json + metrics: + - nodes/final/ConfigurationSelection_1/node-meta.json: + cache: false + final_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction_1 + deps: + - nodes/final/ConfigurationSelection_1/node-meta.json + - nodes/final/ConfigurationSelection_1/selected_configurations.json + - nodes/final/MLModel/deployed_model.pth + - nodes/final/MLModel/metrics.json + - nodes/final/MLModel/metrics_batch_train.csv + - nodes/final/MLModel/metrics_batch_val.csv + - nodes/final/MLModel/metrics_epoch.csv + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/train.extxyz + - nodes/final/MLModel/validation.extxyz + outs: + - nodes/final/Prediction_1/atoms.h5 + metrics: + - nodes/final/Prediction_1/node-meta.json: + cache: false + final_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics_1 + deps: + - nodes/final/Prediction_1/atoms.h5 + - nodes/final/Prediction_1/node-meta.json + outs: + - nodes/final/PredictionMetrics_1/energy_df.csv + - nodes/final/PredictionMetrics_1/forces_df.csv + - nodes/final/PredictionMetrics_1/plots + - nodes/final/PredictionMetrics_1/stress_deviatoric_df.csv + - nodes/final/PredictionMetrics_1/stress_df.csv + - nodes/final/PredictionMetrics_1/stress_hydrostatic_df.csv + metrics: + - nodes/final/PredictionMetrics_1/deviat_stress.json: + cache: false + - nodes/final/PredictionMetrics_1/energy.json: + cache: false + - nodes/final/PredictionMetrics_1/forces.json: + cache: false + - nodes/final/PredictionMetrics_1/hydro_stress.json: + cache: false + - nodes/final/PredictionMetrics_1/node-meta.json: + cache: false + - nodes/final/PredictionMetrics_1/stress.json: + cache: false diff --git a/main.ipynb b/main.ipynb index 71501eb..9eadc60 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-25 07:52:38,772 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-26 14:21:17,300 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -144,10 +144,10 @@ "output_type": "stream", "text": [ "An NVIDIA GPU may be present on this machine, but a CUDA-enabled jaxlib is not installed. Falling back to cpu.\n", - "2023-10-25 07:52:41.133736: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2023-10-25 07:52:41.133757: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2023-10-25 07:52:41.133772: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2023-10-25 07:52:41.907257: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "2023-10-26 14:21:20.396591: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", + "2023-10-26 14:21:20.396616: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", + "2023-10-26 14:21:20.396628: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", + "2023-10-26 14:21:21.200310: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" ] } ], @@ -589,7 +589,8 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-25 07:52:45,337 (INFO): Please keep track of the parameter file with git, just like the params.yaml. Use 'git add config/nequip.yaml'.\n" + "2023-10-26 14:21:23,855 (INFO): Please keep track of the parameter file with git, just like the params.yaml. Use 'git add config/nequip.yaml'.\n", + "2023-10-26 14:21:23,892 (WARNING): Please run 'dvc add data/aimd_360K.extxyz' to track the file with DVC. Otherwise, it might end up being git tracked.\n" ] } ], @@ -603,7 +604,12 @@ " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)\n", " volume_scan = ips.analysis.BoxScale(\n", " data=vs_md.atoms, mapping=mapping, model=model, start=0.9, stop=1.7, num=50, data_id=-1\n", - " )" + " )\n", + " aimd = ips.AddData(\"data/aimd_360K.extxyz\")\n", + " aimd = ips.configuration_selection.IndexSelection(data=aimd.atoms, indices=slice(2000, None, 1))\n", + " aimd = ips.configuration_selection.RandomSelection(data=aimd.atoms, n_configurations=100)\n", + " prediction = ips.analysis.Prediction(model=model, data=aimd)\n", + " metrics = ips.analysis.PredictionMetrics(data=prediction)" ] }, { @@ -640,33 +646,134 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 16, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name deployment_ASEMD --force ...'\n" + "Running DVC command: 'stage add --name final_MLModel --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_Prediction --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000" ] }, { "name": "stderr", "output_type": "stream", + "text": [ + "Running DVC command: 'stage add --name final_AddData --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_ConfigurationSelection --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", "text": [ "\u0000" ] }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_ConfigurationSelection_1 --force ...'\n" + ] + }, { "name": "stdout", "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\u0000Running DVC command: 'stage add --name final_Prediction_1 --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics_1 --force ...'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\u0000\u0000" + ] + }, + { + "name": "stderr", + "output_type": "stream", "text": [ "\u0000" ] } ], "source": [ - "project.build(nodes=[deployment])" + "project.build(nodes=[final])" ] }, { diff --git a/nodes/final/AddData/.gitignore b/nodes/final/AddData/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/final/AddData/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/AddData/node-meta.json b/nodes/final/AddData/node-meta.json new file mode 100644 index 0000000..75caf4f --- /dev/null +++ b/nodes/final/AddData/node-meta.json @@ -0,0 +1 @@ +{"uuid": "499ac116-a376-488d-a80e-b96a532cb0e7"} \ No newline at end of file diff --git a/nodes/final/ConfigurationSelection/.gitignore b/nodes/final/ConfigurationSelection/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/final/ConfigurationSelection/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/final/ConfigurationSelection/node-meta.json b/nodes/final/ConfigurationSelection/node-meta.json new file mode 100644 index 0000000..34abe05 --- /dev/null +++ b/nodes/final/ConfigurationSelection/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1fa9e0cf-19d2-48bf-979b-61abcca3744a"} \ No newline at end of file diff --git a/nodes/final/ConfigurationSelection_1/.gitignore b/nodes/final/ConfigurationSelection_1/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/final/ConfigurationSelection_1/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/final/ConfigurationSelection_1/node-meta.json b/nodes/final/ConfigurationSelection_1/node-meta.json new file mode 100644 index 0000000..4a54060 --- /dev/null +++ b/nodes/final/ConfigurationSelection_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5e8d4497-c0c4-435b-8724-0591944618aa"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/.gitignore b/nodes/final/PredictionMetrics_1/.gitignore new file mode 100644 index 0000000..22d8870 --- /dev/null +++ b/nodes/final/PredictionMetrics_1/.gitignore @@ -0,0 +1,6 @@ +/stress_hydrostatic_df.csv +/stress_df.csv +/stress_deviatoric_df.csv +/plots +/forces_df.csv +/energy_df.csv diff --git a/nodes/final/PredictionMetrics_1/deviat_stress.json b/nodes/final/PredictionMetrics_1/deviat_stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/deviat_stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/energy.json b/nodes/final/PredictionMetrics_1/energy.json new file mode 100644 index 0000000..bd38e1e --- /dev/null +++ b/nodes/final/PredictionMetrics_1/energy.json @@ -0,0 +1,8 @@ +{ + "rmse": 20.47712638503823, + "mse": 419.3127049888288, + "mae": 20.455361209019465, + "max": 22.94905427406775, + "lp4": 0.6489189710405096, + "rrmse": 8.667818486868205 +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/forces.json b/nodes/final/PredictionMetrics_1/forces.json new file mode 100644 index 0000000..30b762f --- /dev/null +++ b/nodes/final/PredictionMetrics_1/forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 142.9085304681775, + "mse": 20422.848080574015, + "mae": 81.76430874948612, + "max": 3285.3845639964734, + "lp4": 0.11083149610627611, + "rrmse": 0.1966230736714775 +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/hydro_stress.json b/nodes/final/PredictionMetrics_1/hydro_stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/hydro_stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/node-meta.json b/nodes/final/PredictionMetrics_1/node-meta.json new file mode 100644 index 0000000..02e91cb --- /dev/null +++ b/nodes/final/PredictionMetrics_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "e2cdab13-ccf6-491d-a8c1-3ca237d6ad7d"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/stress.json b/nodes/final/PredictionMetrics_1/stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/Prediction_1/.gitignore b/nodes/final/Prediction_1/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/final/Prediction_1/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/Prediction_1/node-meta.json b/nodes/final/Prediction_1/node-meta.json new file mode 100644 index 0000000..a20f118 --- /dev/null +++ b/nodes/final/Prediction_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b6b9a620-90c2-4c53-b885-d2a043cc2f97"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index 191019b..b6e42a1 100644 --- a/params.yaml +++ b/params.yaml @@ -1017,6 +1017,8 @@ evaluation_BoxScale_9: stop: 1.7 evaluation_BoxScale_9+mapping: frozen: false +final_AddData: + lines_to_read: null final_BoxScale: data_id: -1 num: 50 @@ -1024,6 +1026,16 @@ final_BoxScale: stop: 1.7 final_BoxScale+mapping: frozen: false +final_ConfigurationSelection: + indices: + _type: slice + value: + start: 2000 + step: 1 + stop: null +final_ConfigurationSelection_1: + n_configurations: 100 + seed: 1234 final_MLModel: use_energy: true use_forces: true diff --git a/zntrack.json b/zntrack.json index b29bdd5..78a4526 100644 --- a/zntrack.json +++ b/zntrack.json @@ -14286,6 +14286,74 @@ "value": "nodes/evaluation_BoxScale_12+mapping" } }, + "deployment_ASEMD": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + "data_file": null, + "model": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Nequip", + "name": "final_MLModel", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null + } + }, + "model_outs": { + "_type": "pathlib.Path", + "value": "$nwd$/model" + }, + "modifier": null, + "thermostat": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "LangevinThermostat", + "name": "deployment_ASEMD+thermostat", + "remote": null, + "rev": null + } + }, + "traj_file": { + "_type": "pathlib.Path", + "value": "$nwd$/trajectory.h5" + }, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment/ASEMD" + } + }, + "deployment_ASEMD+thermostat": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/deployment_ASEMD+thermostat" + } + }, "final_MLModel": { "config": "config/nequip.yaml", "data": { @@ -14789,9 +14857,70 @@ "value": "nodes/final_BoxScale+mapping" } }, - "deployment_ASEMD": { - "checker_list": null, - "constraint_list": null, + "final_AddData": { + "file": "data/aimd_360K.extxyz", + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/AddData" + } + }, + "final_ConfigurationSelection": { + "data": { + "final_AddData": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "AddData", + "name": "final_AddData", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + } + }, + "data_file": null, + "exclude": null, + "exclude_configurations": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ConfigurationSelection" + } + }, + "final_ConfigurationSelection_1": { + "data": { + "final_ConfigurationSelection": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "IndexSelection", + "name": "final_ConfigurationSelection", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + } + }, + "data_file": null, + "exclude": null, + "exclude_configurations": null, + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/final/ConfigurationSelection_1" + } + }, + "final_Prediction_1": { "data": { "_type": "znflow.Connection", "value": { @@ -14799,8 +14928,8 @@ "_type": "zntrack.Node", "value": { "module": "ipsuite.nodes", - "cls": "ASEGeoOpt", - "name": "ASEGeoOpt", + "cls": "RandomSelection", + "name": "final_ConfigurationSelection_1", "remote": null, "rev": null } @@ -14827,34 +14956,56 @@ "item": null } }, - "model_outs": { + "nwd": { "_type": "pathlib.Path", - "value": "$nwd$/model" - }, - "modifier": null, - "thermostat": { - "_type": "zntrack.Node", + "value": "nodes/final/Prediction_1" + } + }, + "final_PredictionMetrics_1": { + "data": { + "_type": "znflow.Connection", "value": { - "module": "ipsuite.nodes", - "cls": "LangevinThermostat", - "name": "deployment_ASEMD+thermostat", - "remote": null, - "rev": null + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "Prediction", + "name": "final_Prediction_1", + "remote": null, + "rev": null + } + }, + "attribute": null, + "item": null } }, - "traj_file": { + "energy_df_file": { "_type": "pathlib.Path", - "value": "$nwd$/trajectory.h5" + "value": "$nwd$/energy_df.csv" }, - "nwd": { + "forces_df_file": { "_type": "pathlib.Path", - "value": "nodes/deployment/ASEMD" - } - }, - "deployment_ASEMD+thermostat": { + "value": "$nwd$/forces_df.csv" + }, + "plots_dir": { + "_type": "pathlib.Path", + "value": "$nwd$/plots" + }, + "stress_deviatoric_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_deviatoric_df.csv" + }, + "stress_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_df.csv" + }, + "stress_hydrostatic_df_file": { + "_type": "pathlib.Path", + "value": "$nwd$/stress_hydrostatic_df.csv" + }, "nwd": { "_type": "pathlib.Path", - "value": "nodes/deployment_ASEMD+thermostat" + "value": "nodes/final/PredictionMetrics_1" } } } \ No newline at end of file From 91135b17c30b7667a42a68f8c2912d539de93cac Mon Sep 17 00:00:00 2001 From: PythonFZ Date: Thu, 14 Dec 2023 17:44:11 +0100 Subject: [PATCH 4/4] update credentials --- .dvc/config | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/.dvc/config b/.dvc/config index 101b0ed..32d244a 100644 --- a/.dvc/config +++ b/.dvc/config @@ -1,8 +1,8 @@ [core] remote = origin ['remote "origin"'] - url = s3://dvc/IPS-DMSO - endpointurl = https://minio.pythonf.net - access_key_id = DMSOgzb6NSeJZRIb - secret_access_key = qSZqFqYtR98hs1nS8avAZZ9xDHrNWD3z + url = s3://public/paper/dmso2023/ + endpointurl = https://minio.icp.uni-stuttgart.de + access_key_id = public_eip8waishae6ies + secret_access_key = OoCiedah9aw9Pui8mie7phahlatie7oi