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FAENet++ #66

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FAENet++ #66

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Commits on Dec 5, 2023

  1. ewald message passing raw

    @Ramlaoui
    Ramlaoui committed Dec 5, 2023
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Commits on Dec 14, 2023

  1. notebook to compare activations between models

    @Ramlaoui
    Ramlaoui committed Dec 14, 2023
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  2. quick addition of ewald to schnet

    @Ramlaoui
    Ramlaoui committed Dec 14, 2023
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Commits on Feb 7, 2024

  1. update activations notebook

    @Ramlaoui
    Ramlaoui committed Feb 7, 2024
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  2. added indications for future implementations

    @theosaulus
    theosaulus committed Feb 7, 2024
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  3. added dirty implementation of learned canonicalisation function

    @theosaulus
    theosaulus committed Feb 7, 2024
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  4. removed comments

    @theosaulus
    theosaulus committed Feb 7, 2024
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  5. bug fix

    @theosaulus
    theosaulus committed Feb 7, 2024
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Commits on Feb 16, 2024

  1. modify configs for ewald

    @Ramlaoui
    Ramlaoui committed Feb 16, 2024
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  2. ewald model for schnet and faenet

    @Ramlaoui
    Ramlaoui committed Feb 16, 2024
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  3. New tasks for S2EF relaxations

    @Ramlaoui
    Ramlaoui committed Feb 16, 2024
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Commits on Feb 17, 2024

  1. update relaxations to current ocp updates

    @Ramlaoui
    Ramlaoui committed Feb 17, 2024
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  2. adapt for relaxations

    @Ramlaoui
    Ramlaoui committed Feb 17, 2024
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  3. update logger name for ft

    @Ramlaoui
    Ramlaoui committed Feb 17, 2024
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  4. update task

    @Ramlaoui
    Ramlaoui committed Feb 17, 2024
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Commits on Feb 23, 2024

  1. add _unwrapped_model for relaxations

    @Ramlaoui
    Ramlaoui committed Feb 23, 2024
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  2. fix results directory for the current config

    @Ramlaoui
    Ramlaoui committed Feb 23, 2024
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  3. otf_graph in faenet class

    @Ramlaoui
    Ramlaoui committed Feb 23, 2024
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Commits on Feb 29, 2024

  1. fix bug for relaxations metrics

    @Ramlaoui
    Ramlaoui committed Feb 29, 2024
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  2. revoke debug options

    @Ramlaoui
    Ramlaoui committed Feb 29, 2024
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  3. added othornormalization

    @theosaulus
    theosaulus committed Feb 29, 2024
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  4. modif sh

    @theosaulus
    theosaulus committed Feb 29, 2024
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  5. use directories with debug, revert after

    @Ramlaoui
    Ramlaoui committed Feb 29, 2024
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  6. init separated UntrainedCanonicalisation class

    @theosaulus
    theosaulus committed Feb 29, 2024
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  7. currently not working - nodes with no edges

    @theosaulus
    theosaulus committed Feb 29, 2024
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Commits on Mar 20, 2024

  1. dive deeper in analysis

    @Ramlaoui
    Ramlaoui committed Mar 20, 2024
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Commits on Mar 21, 2024

  1. change notebook strucctures + studies on mispredictions

    @Ramlaoui
    Ramlaoui committed Mar 21, 2024
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  2. added canonicalisation support - not running

    @theosaulus
    theosaulus committed Mar 21, 2024
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  3. uniform canocalisation calls

    @Ramlaoui
    Ramlaoui committed Mar 21, 2024
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  4. fix bugs - now working

    @Ramlaoui
    Ramlaoui committed Mar 21, 2024
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Commits on Apr 4, 2024

  1. add analysis notebooks

    @Ramlaoui
    Ramlaoui committed Apr 4, 2024
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  2. better support of various equivariance methods - added vn point net

    @theosaulus
    theosaulus committed Apr 4, 2024
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  3. reverted to original

    @theosaulus
    theosaulus committed Apr 4, 2024
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  4. comments cleaning

    @theosaulus
    theosaulus committed Apr 4, 2024
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Commits on Apr 5, 2024

  1. add more systems taken into account for std plots

    @Ramlaoui
    Ramlaoui committed Apr 5, 2024
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  2. added support for learnable canonicalization functions

    @theosaulus
    theosaulus committed Apr 5, 2024
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  3. add equiformer to models folder - not running oom

    @Ramlaoui
    Ramlaoui committed Apr 5, 2024
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  4. equiformerv2 config

    @Ramlaoui
    Ramlaoui committed Apr 5, 2024
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  5. schedulers for equiformer_v2

    @Ramlaoui
    Ramlaoui committed Apr 5, 2024
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Commits on Apr 11, 2024

  1. draft for new vn deeper model

    @theosaulus
    theosaulus committed Apr 11, 2024
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  2. bug fix

    @theosaulus
    theosaulus committed Apr 11, 2024
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  3. cleaning

    @theosaulus
    theosaulus committed Apr 11, 2024
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  4. minor changes

    @theosaulus
    theosaulus committed Apr 11, 2024
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  5. attempt to solve the oom problem - still occuring

    @theosaulus
    theosaulus committed Apr 11, 2024
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  6. another attempt at solving the oom

    @theosaulus
    theosaulus committed Apr 11, 2024
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  7. minor changes

    @theosaulus
    theosaulus committed Apr 11, 2024
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Commits on Apr 12, 2024

  1. modified model_forward in validate function to set it to inference mode

    @theosaulus
    theosaulus committed Apr 12, 2024
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  2. minor changes

    @theosaulus
    theosaulus committed Apr 12, 2024
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  3. Merge branch 's2ef-relax' into equiformer

    @Ramlaoui
    Ramlaoui committed Apr 12, 2024
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  4. corrected cano_network initialization

    @theosaulus
    theosaulus committed Apr 12, 2024
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Commits on Apr 14, 2024

  1. cleaning

    @theosaulus
    theosaulus committed Apr 14, 2024
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  2. correcting cano_model optimization

    @theosaulus
    theosaulus committed Apr 14, 2024
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Commits on Apr 15, 2024

  1. cleaning

    @theosaulus
    theosaulus committed Apr 15, 2024
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  2. fixed invariance tests due to wrong device placement

    @theosaulus
    theosaulus committed Apr 15, 2024
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  3. initialization for dgcnn cano model

    @theosaulus
    theosaulus committed Apr 15, 2024
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  4. temporary fix to avoid errors due to 2D cano

    @theosaulus
    theosaulus committed Apr 15, 2024
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  5. fixed dgcnn model - working

    @theosaulus
    theosaulus committed Apr 15, 2024
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  6. cleaning

    @theosaulus
    theosaulus committed Apr 15, 2024
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Commits on Apr 16, 2024

  1. fix relaxation for faenet

    @Ramlaoui
    Ramlaoui committed Apr 16, 2024
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  2. add flag for reloading config from run folder

    @Ramlaoui
    Ramlaoui committed Apr 16, 2024
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  3. support reload_config flag

    @Ramlaoui
    Ramlaoui committed Apr 16, 2024
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  4. frame averaging to work on GPU (useful for relaxations)

    @Ramlaoui
    Ramlaoui committed Apr 16, 2024
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  5. script to run relaxations

    @Ramlaoui
    Ramlaoui committed Apr 16, 2024
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  6. scheduler to work with default equiformer config

    @Ramlaoui
    Ramlaoui committed Apr 16, 2024
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  7. fixed device when testing s2ef equivariances

    @theosaulus
    theosaulus committed Apr 16, 2024
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  8. minor changes

    @theosaulus
    theosaulus committed Apr 16, 2024
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  9. fix default scheduler

    @Ramlaoui
    Ramlaoui committed Apr 16, 2024
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  10. is2re for equiformer config

    @Ramlaoui
    Ramlaoui committed Apr 16, 2024
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Commits on Apr 17, 2024

  1. large cleaning + added simple cano_method

    @theosaulus
    theosaulus committed Apr 17, 2024
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Commits on Apr 18, 2024

  1. remove gpu-per-task because it crashes

    @Ramlaoui
    Ramlaoui committed Apr 18, 2024
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Commits on Apr 23, 2024

  1. sbatch file for new slurm updates

    @Ramlaoui
    Ramlaoui committed Apr 23, 2024
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Commits on May 10, 2024

  1. update notebook for more comparisons

    @Ramlaoui
    Ramlaoui committed May 10, 2024
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  2. Merge branch 'learn-cano-func' into equiformer

    @Ramlaoui
    Ramlaoui committed May 10, 2024
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Commits on May 11, 2024

  1. fix no equivariance module bug

    @Ramlaoui
    Ramlaoui committed May 11, 2024
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  2. fix no equivariance module bug

    @Ramlaoui
    Ramlaoui committed May 11, 2024
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  3. Merge branch 'learn-cano-func' into equiformer

    @Ramlaoui
    Ramlaoui committed May 11, 2024
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  4. fix no equivariance module bug

    @Ramlaoui
    Ramlaoui committed May 11, 2024
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  5. Merge branch 'learn-cano-func' into equiformer

    @Ramlaoui
    Ramlaoui committed May 11, 2024
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Commits on May 13, 2024

  1. adjust model to work with faenet pipeline

    @Ramlaoui
    Ramlaoui committed May 13, 2024
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  2. use collater instead of from list to fix bugs

    @Ramlaoui
    Ramlaoui committed May 13, 2024
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  3. Merge branch 'learn-cano-func' into equiformer

    @Ramlaoui
    Ramlaoui committed May 13, 2024
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Commits on May 15, 2024

  1. collater usage fix

    @Ramlaoui
    Ramlaoui committed May 15, 2024
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  2. Merge branch 'learn-cano-func' into equiformer

    @Ramlaoui
    Ramlaoui committed May 15, 2024
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  3. fix dataset when adsorbate is not specified

    @Ramlaoui
    Ramlaoui committed May 15, 2024
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  4. support for when cell is None

    @Ramlaoui
    Ramlaoui committed May 15, 2024
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  5. added support for Sign Equivariant SFA

    @theosaulus
    theosaulus committed May 15, 2024
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  6. fix support for qm7x

    @Ramlaoui
    Ramlaoui committed May 15, 2024
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  7. bug fix

    @theosaulus
    theosaulus committed May 15, 2024
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Commits on May 16, 2024

  1. debug

    @theosaulus
    theosaulus committed May 16, 2024
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Commits on May 19, 2024

  1. centering pos before trained cano to have E(3) instead of O(3)

    @theosaulus
    theosaulus committed May 19, 2024
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  2. testing signnet - not the right implem

    @theosaulus
    theosaulus committed May 19, 2024
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  3. playing with VN pointnet

    @theosaulus
    theosaulus committed May 19, 2024
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  4. minor changes

    @theosaulus
    theosaulus committed May 19, 2024
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  5. added support for QM7x and QM9

    @theosaulus
    theosaulus committed May 19, 2024
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  6. added support for sign_equiv_sfa, and renamed sign_inv_sfa appropriately

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    theosaulus committed May 19, 2024
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Commits on May 20, 2024

  1. make relaxations work for new canonicalization

    @Ramlaoui
    Ramlaoui committed May 20, 2024
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  2. relaxation when model from cluster to cp_tmp

    @Ramlaoui
    Ramlaoui committed May 20, 2024
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  3. update plots order

    @Ramlaoui
    Ramlaoui committed May 20, 2024
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  4. add sum of interaction layers

    @Ramlaoui
    Ramlaoui committed May 20, 2024
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  5. bug fix

    @theosaulus
    theosaulus committed May 20, 2024
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  6. bug fix

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    theosaulus committed May 20, 2024
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Commits on May 21, 2024

  1. fix fa when the positions are on gpu

    @Ramlaoui
    Ramlaoui committed May 21, 2024
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  2. transforms for relaxation in the case of fa

    @Ramlaoui
    Ramlaoui committed May 21, 2024
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  3. update notebook

    @Ramlaoui
    Ramlaoui committed May 21, 2024
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Commits on May 22, 2024

  1. avoid splitting the batch when no trainable cano

    @Ramlaoui
    Ramlaoui committed May 22, 2024
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Commits on May 28, 2024

  1. fix + gram schmidt

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    theosaulus committed May 28, 2024
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  2. direct forces and support for qm7x sym

    @theosaulus
    theosaulus committed May 28, 2024
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  3. minor changes

    @theosaulus
    theosaulus committed May 28, 2024
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Commits on Jun 19, 2024

  1. clean + added sign-inv E3-equiv net

    @theosaulus
    theosaulus committed Jun 19, 2024
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Commits on Jun 29, 2024

  1. cleaning

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    theosaulus committed Jun 29, 2024
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  2. added support for sign invariant E(3)-equivariant cano

    @theosaulus
    theosaulus committed Jun 29, 2024
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Commits on Jun 30, 2024

  1. add extra argument used on energy forward by the trainer

    @Ramlaoui
    Ramlaoui committed Jun 30, 2024
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  2. allow to freeze backbone for transfer learning

    @Ramlaoui
    Ramlaoui committed Jun 30, 2024
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  3. linting

    @Ramlaoui
    Ramlaoui committed Jun 30, 2024
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  4. revert debug case to defau+t + lint

    @Ramlaoui
    Ramlaoui committed Jun 30, 2024
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  5. Merge branch 'ewald-sum' into equiformer

    @Ramlaoui
    Ramlaoui committed Jun 30, 2024
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  6. add ewald to dpp

    @Ramlaoui
    Ramlaoui committed Jun 30, 2024
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Commits on Jul 7, 2024

  1. cleaning

    @theosaulus
    theosaulus committed Jul 7, 2024
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  2. Merge branch 'equiformer' into learn-cano-func

    @Ramlaoui
    Ramlaoui authored Jul 7, 2024
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  3. Merge pull request #65 from RolnickLab/learn-cano-func 

    Merge learned canonicalization into equiformer branch
    @Ramlaoui
    Ramlaoui authored Jul 7, 2024
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  4. support for ewald with dpp and qm9

    @Ramlaoui
    Ramlaoui committed Jul 7, 2024
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  5. fix memory leak for relaxations without transforms

    @Ramlaoui
    Ramlaoui committed Jul 7, 2024
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  6. add compatibility for old frame_averaging arguments in configs

    @Ramlaoui
    Ramlaoui committed Jul 7, 2024
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  7. Merge pull request #57 from RolnickLab/equiformer 

    Fix relaxations for FAENet and add EquiformerV2 model
    @Ramlaoui
    Ramlaoui authored Jul 7, 2024
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Commits on Sep 3, 2024

  1. cleaning and comments

    @theosaulus
    theosaulus committed Sep 3, 2024
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  2. clean

    @theosaulus
    theosaulus committed Sep 3, 2024
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