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BUG: fix setting lg node data\r\n\r\n* use no_grad in directed line graph\r\n\r\n* FIX: set lg data using num nodes\r\n\r\n* TST: test up to 4 decimals\r\n\r\n* MAINT: update to renamed DEFAULT_ELEMENTS\r\n\r\n* FIX: directed lg compatibility\r\n\r\n* maint: update to new dataset interface\r\n\r\n* MAINT: update to new dataset interface\r\n\r\n* TST: fix graph test\r\n\r\n* MAINT: minor edit in directed line graph\r\n\r\n* update to use dtype interface\r\n\r\n* add tol to threebody cutoff\r\n\r\n* add tol to threebody cutoff\r\n\r\n* FiX: remove tol and set pbc_offshift to float64\r\n\r\n* ENH: chunked chgnet dataset\r\n\r\n* remove state attr in has_cache\r\n\r\n* fix chunk_sizes\r\n\r\n* trange when loading indices\r\n\r\n* singular keys in collate\r\n\r\n* hard code label keys\r\n\r\n* run pre-commit\r\n\r\n* change chgnet default elements\r\n\r\n* FIX: create nan tensor for missing magmoms\r\n\r\n* add tol to threebody cutoff\r\n\r\n* add tol to threebody cutoff\r\n\r\n* FiX: remove tol and set pbc_offshift to float64\r\n\r\n* ENH: chunked chgnet dataset\r\n\r\n* remove state attr in has_cache\r\n\r\n* fix chunk_sizes\r\n\r\n* trange when loading indices\r\n\r\n* singular keys in collate\r\n\r\n* hard code label keys\r\n\r\n* run pre-commit\r\n\r\n* change chgnet default elements\r\n\r\n* FIX: nan tensor shape\r\n\r\n* FIX: allow skipping nan tensors\r\n\r\n* add xavier normal and update chunked dataset\r\n\r\n* fix getitem\r\n\r\n* fix getitem\r\n\r\n* fix getitem\r\n\r\n* fix getitem\r\n\r\n* fix getitem\r\n\r\n* fix getitem\r\n\r\n* huber loss\r\n\r\n* MAINT: use torch instead of numpy\r\n\r\n* MAINT: keep onehot matrix as attribute\r\n\r\n* MAINT: remove unnecessary statements\r\n\r\n* MAINT: remove unnecessary statements\r\n\r\n* MAINT: onehot as buffer\r\n\r\n* MAINT: property offset as buffer\r\n\r\n* MAINT: onehot as buffer\r\n\r\n* MAINT: property offset as buffer\r\n\r\n* change order in init\r\n\r\n* TST update tests\r\n\r\n* ENH use lstsq to avoid constructing full normal eqs\r\n\r\n* change order in init\r\n\r\n* TST update tests\r\n\r\n* ENH use lstsq to avoid constructing full normal eqs\r\n\r\n* remove numpy import\r\n\r\n* remove print\r\n\r\n* STY: fix lint\r\n\r\n* FIX: backwards compat with pre-trained models\r\n\r\n* ENH: raise load_model error from baseexception\r\n\r\n* TST: fix atomref tests\r\n\r\n* STY: ruff\r\n\r\n* FIX: use tuple in isinstance for 3.9 compat\r\n\r\n* remove numpy import\r\n\r\n* STY: ruff\r\n\r\n* remove numpy import\r\n\r\n* STY: ruff\r\n\r\n* remove assert in compat (fails for some batched graphs)\r\n\r\n* ENH: messy graphnorm mess\r\n\r\n* FIX: fix allow missing labels\r\n\r\n* use lg num_nodes() directly\r\n\r\n* use lg num_nodes() directly\r\n\r\n* do not assert\r\n\r\n* FIX: fix ensuring line graph for bonds right at cutoff\r\n\r\n* remove numpy import\r\n\r\n* STY: ruff\r\n\r\n* Remove wheel and release.\r\n\r\n* Bump pymatgen from 2023.9.2 to 2023.9.10 (#162)\r\n\r\nBumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2023.9.2 to 2023.9.10.\r\n- [Release notes](https://github.com/materialsproject/pymatgen/releases)\r\n- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.md)\r\n- [Commits](https://github.com/materialsproject/pymatgen/compare/v2023.9.2...v2023.9.10)\r\n\r\n---\r\nupdated-dependencies:\r\n- dependency-name: pymatgen\r\n dependency-type: direct:production\r\n update-type: version-update:semver-patch\r\n...\r\n\r\nSigned-off-by: dependabot[bot] \r\nCo-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>\r\n\r\n* Add united test for trainer.test and description in the example (#165)\r\n\r\n* ENH: allow skipping label keys\r\n\r\n* use tuple\r\n\r\n* ENH: allow skipping label keys\r\n\r\n* use tuple\r\n\r\n* use skip labels in chunked dataset\r\n\r\n* add empty axis to magmoms\r\n\r\n* add empty axis to magmoms\r\n\r\n* ENH: graph norm implementation\r\n\r\n* TST: add 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remove repeated bond expansion\r\n\r\n* hack to load new state dicts in PL checkpoints\r\n\r\n* allow site_wise loss options\r\n\r\n* only set grad enabled in forward\r\n\r\n* adapt core to allow normalization of different layers\r\n\r\n* remove some TODOS\r\n\r\n* allow normalization in chgnet\r\n\r\n* always normalize last\r\n\r\n* always normalize last\r\n\r\n* fix normalization inputs\r\n\r\n* fix mlp forward\r\n\r\n* fix mlp forward\r\n\r\n* messy norm\r\n\r\n* allow norm kwargs and allow batching by edges or nodes in graphnorm\r\n\r\n* test graphnorm\r\n\r\n* graph norm in chgnet\r\n\r\n* allow layernorm in chgnet\r\n\r\n* allow layernorm in chgnet\r\n\r\n* rename args\r\n\r\n* rename args\r\n\r\n* fix mypy errors\r\n\r\n* add tolerance in lg compatibility\r\n\r\n* add tolerance in lg compatibility\r\n\r\n* raise runtime error for incompatible graph\r\n\r\n* raise runtime error for incompatible graph\r\n\r\n* create tensors on same device in norm\r\n\r\n* create tensors on same device in norm\r\n\r\n* update chgnet to use new line graph interface\r\n\r\n* update chgnet paper link\r\n\r\n* update line graph in dataset\r\n\r\n* no bias in output of conv layers\r\n\r\n* some docstrings\r\n\r\n* moved mlp_out from InteractionBlock to ConvFunctions and added non-linearity\r\n\r\n* fix typo\r\n\r\n* moved out_layer to linear\r\n\r\n* solved bug\r\n\r\n* solved bug\r\n\r\n* removed normalization from bondgraph layer\r\n\r\n* uploaded pretrained model and modified ASE interface\r\n\r\n* fix linting\r\n\r\n* fixed chgnet dataset by adding lattice\r\n\r\n* hot fix\r\n\r\n* add frac_coords to pre-processed graphs\r\n\r\n* hot fix\r\n\r\n* solved bug\r\n\r\n* remove ignore model\r\n\r\n* add 11M model weights\r\n\r\n* renamed pretrained weights\r\n\r\n* Adding CHGNet-matgl implementation\r\n\r\n* corrected texts and comments\r\n\r\n* fix more texts\r\n\r\n* more texts fixes\r\n\r\n* refactor CHGNet path in test\r\n\r\n* fixed linting\r\n\r\n* fixed texts\r\n\r\n* remove 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