Rewrite target and dataset info classes #216
Commits on Nov 21, 2023
Commits on Nov 29, 2023
Commits on Dec 5, 2023
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Add documentation structure (#13)
Co-authored-by: Philip Loche <[email protected]>
Commits on Dec 7, 2023
Commits on Dec 8, 2023
Commits on Dec 11, 2023
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Implement saving and loading of models (#19)
Co-authored-by: Philip Loche <[email protected]>
Commits on Dec 13, 2023
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* Write train output to hydra's output directory * Added evaluation function * Add usage example for cli interface * update train cli * Disable MacOS tests * Add cli skeleton for exporter --------- Co-authored-by: frostedoyster <[email protected]>
Commits on Jan 11, 2024
Commits on Jan 13, 2024
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Add gradient calculators (#26)
* Add gradient calculator * Temporary losses * Forces and stresses * Support multiple model outputs in SOAP-BPNN
Commits on Jan 19, 2024
Commits on Jan 20, 2024
Commits on Jan 24, 2024
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Finalize training procedure (#31)
Co-authored-by: Philip Loche <[email protected]>
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Commits on Jan 25, 2024
Commits on Jan 26, 2024
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Display
metatensor-torchtorchscript classes correctly in docs (#40)* Display torchscript classes correctly in docs * Disable compiled functions when building docs
Commits on Jan 31, 2024
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Fix wrong name assignment in parser (#42)
Co-authored-by: Philip Loche <[email protected]>
Commits on Feb 1, 2024
Commits on Feb 2, 2024
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--------- Co-authored-by: Philip Loche <[email protected]>
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--------- Co-authored-by: Philip Loche <[email protected]>
Commits on Feb 6, 2024
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Add option to continue training from checkpoint (#49)
--------- Co-authored-by: frostedoyster <[email protected]>
Commits on Feb 7, 2024
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--------- Co-authored-by: Philip Loche <[email protected]>
Commits on Feb 8, 2024
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Add docs on what
metatensor-modelsis (#64)--------- Co-authored-by: Guillaume Fraux <[email protected]> Co-authored-by: frostedoyster <[email protected]> Co-authored-by: Philip Loche <[email protected]>
4 people authoredFeb 8, 2024
Commits on Feb 9, 2024
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Change how eval function works (#65)
--------- Co-authored-by: frostedoyster <[email protected]>
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Use
metatensor-learn'sDataset,DataLoader, and collate fns in ……`metatensor-models` (#52) --------- Co-authored-by: Philip Loche <[email protected]> Co-authored-by: frostedoyster <[email protected]>
3 people authoredFeb 9, 2024 -
Commits on Feb 14, 2024
Commits on Feb 16, 2024
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Update .github/PULL_REQUEST_TEMPLATE/pull_request_new-model.md
Co-authored-by: Filippo Bigi <[email protected]>
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Split architectures in stable/experimental/deprecated (#79)
--------- Co-authored-by: Filippo Bigi <[email protected]>
Commits on Feb 19, 2024
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Document hyperparameters for SOAP-BPNN (#72)
* Document SOAP-BPNN hypers * Update saved model * Add bibtex module for proper citations * read bpnn-model --------- Co-authored-by: Philip Loche <[email protected]>
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Commits on Feb 20, 2024
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Implement the Alchemical Model from
torch_alchemicalrepo (#66)--------- Co-authored-by: frostedoyster <[email protected]>
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Commits on Feb 21, 2024
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Update the alchemical model docs (#94)
* Updated the alchemical model docs * Removed unnecessary code * Minor fix of the docs * Minor fix of the docs * Removed unused model name from the .yaml file * Linting fix * Removed unused hypers and reordered the Alchemical Model docs * Update docs/src/architectures/alchemical-model.rst Co-authored-by: Guillaume Fraux <[email protected]> --------- Co-authored-by: Guillaume Fraux <[email protected]>
Commits on Feb 22, 2024
Commits on Feb 26, 2024
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Allow list of datasets as input for training (#106)
--------- Co-authored-by: frostedoyster <[email protected]>
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Commits on Feb 27, 2024
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implement training on per atom energies by modifying loss modules (#105)
--------- Co-authored-by: frostedoyster <[email protected]>
Commits on Feb 28, 2024
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--------- Co-authored-by: Luthaf <[email protected]>
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Commits on Feb 29, 2024
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--------- Co-authored-by: frostedoyster <[email protected]> Co-authored-by: Filippo Bigi <[email protected]> Co-authored-by: Arslan Mazitov <[email protected]>
4 people authoredFeb 29, 2024
Commits on Mar 1, 2024
Commits on Mar 5, 2024
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Remove matrix for actions that don't need it (#124)
* Remove matrix for actions that don't need it * Remove codecov at the end of architecture tests
Commits on Mar 7, 2024
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Pin rascaline version, limit metatensor version (#133)
Co-authored-by: SanggyuChong <[email protected]>
Commits on Mar 11, 2024
Commits on Mar 12, 2024
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Remove rascaline as a dependency of the main package (#139)
--------- Co-authored-by: Philip Loche <[email protected]>
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Commits on Mar 14, 2024
Commits on Mar 18, 2024
Commits on Mar 19, 2024
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Pass a list of
torch.devices to the train functions of the architec……tures (#126) --------- Co-authored-by: Guillaume Fraux <[email protected]>
Commits on Mar 21, 2024
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Implementing schedulers for SOAP-BPNN and alchemical models (#134)
implement `ReduceLROnPlateau` as a default scheduler of learning rate, and also introduce `early_stopping_patience` as a training parameter for both SOAP-BPNN and alchemical models
Commits on Mar 26, 2024
Commits on Apr 1, 2024
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Add domain decomposition support for PET (#137)
* Added selected atoms and per-atom properties support for PET * A bit of cleanup * Updated interaction between per_atom and selected_atoms * Working prototype of LAMMPS-PET interface * Linting fix * Fixed naming convention * Fixed tests * Added suggested changes * Fixed missing fixture * Fixed the case of zero neighbors in building batch dict * Fixed zero neighbors case * Fixed a bug with zero neighbors * Added test for model compatibility with original PET * Linting fix * Resolved an issue with isolated atoms with domain decomposition * Empty NL fix * Linting fix * Updated torch_alchemical version * Fixed pet compatibility test description * Updated PET dependency for SelfContributionsWrapper
Commits on Apr 2, 2024
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Fix SOAP feature count and sparsity in SOAP-BPNN (#164)
* Fix SOAP feature count and sparsity in SOAP-BPNN * Fix SOAP-BPNN regression tests co-authored by @SanggyuChong
Commits on Apr 3, 2024
Commits on Apr 4, 2024
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Fix bug in scripted SOAP-BPNN without LayerNorm (#166)
--------- Co-authored-by: Sanggyu Chong <[email protected]>
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Commits on Apr 11, 2024
Commits on Apr 20, 2024
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* username update * update in other places
Commits on Apr 26, 2024
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Implement faster ASE neighbor list (#172)
--------- Co-authored-by: Luthaf <[email protected]>
Commits on May 13, 2024
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Single letter spelling error.
Commits on May 14, 2024
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* Make it clear upon logging that errors are always virial errors (and not stress) * Weight energies and virials by default, with an option to turn it off * Add (per atom) in logs if quantities are returned per-atom * Reduce code repetition
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Commits on May 15, 2024
Commits on May 16, 2024
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Reduce code redundancy of SOAP-BPNN by embedding
metatensor-learnn……n modules (#55) --------- Co-authored-by: frostedoyster <[email protected]> Co-authored-by: Filippo Bigi <[email protected]>
3 people authoredMay 16, 2024 -
Commits on May 17, 2024
Commits on May 22, 2024
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Co-authored-by: Filippo Bigi <[email protected]>
Commits on May 23, 2024
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Evaluate per-atom properties (#191)
--------- Co-authored-by: Philip Loche <[email protected]>
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Commits on May 24, 2024
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Rework PET neighborlist converter (#200)
--------- Co-authored-by: frostedoyster <[email protected]>
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Merge branch 'trainer-class' of https://github.com/lab-cosmo/metatens…
…or-models into trainer-class
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Merge branch 'trainer-class' of https://github.com/lab-cosmo/metatens…
…or-models into trainer-class
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Merge branch 'trainer-class' of https://github.com/lab-cosmo/metatens…
…or-models into trainer-class
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Commits on May 28, 2024
Commits on May 29, 2024
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Replace
trainerfunction withTrainerclass (#185)--------- Co-authored-by: frostedoyster <[email protected]> Co-authored-by: Filippo Bigi <[email protected]> Co-authored-by: Arslan Mazitov <[email protected]>
4 people authoredMay 29, 2024 -
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