0.6.0
Please note that this release includes a number of breaking changes from 0.5.6. It also corresponds to the develop
branch discussed in a number of recent Issues and Discussions.
[0.6.0] - 2024-5-10
Added
- add Tensorboard as logger option
- [Breaking] Refactor overall model logic into
GraphModel
top-level module - [Breaking] Added
model_dtype
BATCH_PTR_KEY
inAtomicDataDict
AtomicInMemoryDataset.rdf()
andexamples/rdf.py
type_to_chemical_symbol
- Pair potential terms
nequip-evaluate --output-fields-from-original-dataset
- Error (or warn) on unused options in YAML that likely indicate typos
dataset_*_absmax
statistics optionHDF5Dataset
(#227)include_file_as_baseline_config
for simple modifications of existing configsnequip-deploy --using-dataset
to support data-dependent deployment steps- Support for Gaussian Mixture Model uncertainty quantification (https://doi.org/10.1063/5.0136574)
start_of_epoch_callbacks
nequip.train.callbacks.loss_schedule.SimpleLossSchedule
for changing the loss coefficients at specified epochsnequip-deploy build --checkpoint
and--override
to avoid many largely duplicated YAML files- matscipy neighborlist support enabled with
NEQUIP_MATSCIPY_NL
environment variable
Changed
- Always require explicit
seed
- [Breaking] Set
dataset_seed
toseed
if it is not explicitly provided - Don't log as often by default
- [Breaking] Default nonlinearities are
silu
(e
) andtanh
(o
) - Will not reproduce previous versions' data shuffling order (for all practical purposes this does not matter, the
shuffle
option is unchanged) - [Breaking]
default_dtype
defaults tofloat64
(model_dtype
defaultfloat32
,allow_tf32: true
by default--- see https://arxiv.org/abs/2304.10061) nequip-benchmark
now only uses--n-data
frames to build the model- [Breaking] By default models now use
StressForceOutput
, notForceOutput
- Added
edge_energy
toALL_ENERGY_KEYS
subjecting it to global rescale
Fixed
- Work with
wandb>=0.13.8
- Better error for standard deviation with too few data
load_model_state
GPU -> CPU- No negative volumes in rare cases
Removed
- [Breaking]
fixed_fields
machinery (npz_fixed_field_keys
is still supported, but through a more straightforward implementation) - Default run name/WandB project name of
NequIP
, they must now always be provided explicitly - [Breaking] Removed
_params
as an allowable subconfiguration suffix (i.e. instead ofoptimizer_params
now onlyoptimizer_kwargs
is valid, not both) - [Breaking] Removed
per_species_rescale_arguments_in_dataset_units