v0.1.0

Major features and improvements

• Release of the OC22 dataset (#358) focused on oxide electrocatalysis (paper, blog) and pretrained model weights (#414)
• GemNet-OC implementation and pretrained model weights (#363) (paper)
• Spherical Channel Network implementation (#362) (paper)
• OC20 Bader charge data (#360)
• PaiNN implementation and pretrained model weights (#344) (paper)
• OCP tutorial (#314, #265)
• Script to render relaxation trajectory GIFs (#259)
• Load balancing batches across GPUs (#267, #277)
• Support for cutoff radius beyond 1 unit cell across all directions in radius_graph_pbc (#268, #394)
• Support for evaluating relaxations during S2EF training (#299)
• Up to 5x speedup in running relaxations (#309)
• 25% reduction in memory usage for inference of direct-force models (#323)
• Atomwise L2 loss (#343, #346)

Breaking changes

• DimeNet++ triplet calculation fix (#270)
  • This breaks backward compatibility to previously trained DimeNet++ models, though the change in performance is very small (< 0.5% relative).

Other changes

• Support for ignoring specified directories within experimental by @abhshkdz in #257
• bugfix: remove epoch arg from validate by @mshuaibii in #261
• Import logger when setting up imports; fixes #262 by @abhshkdz in #263
• setup v3 by @mshuaibii in #264
• bugfix: update model name in gemnet fit_scaling by @wood-b in #274
• Reduce test_cosine_similarity check to 2 decimals by @gasteigerjo in #276
• Makes Ray Tune optional and fixes submitit checkpointing bug by @wood-b in #272
• add missing spinconv import by @mshuaibii in #278
• challenge submission script by @mshuaibii in #279
• Correctly calculate distributed loss average by @gasteigerjo in #269
• Adds download link to the challenge dataset by @abhshkdz in #281
• explicit cpu map by @mshuaibii in #282
• missing spinconv device definition by @mshuaibii in #285
• Fix shared parameter gradient scaling by @gasteigerjo in #283
• update oc20 data mapping by @mshuaibii in #288
• bugfix loading best_checkpoint.pt by @mshuaibii in #289
• bugfix: checkpoint with no val set Ref. #290 by @mshuaibii in #291
• add data-path arg to download script by @mshuaibii in #294
• Changed default trainer to energy by @AdeeshKolluru in #298
• Loads checkpoint cleanly for non DDP checkpoint and parallelized inference by @AdeeshKolluru in #295
• Updated OCPCalculator to not require config and data paths by @AdeeshKolluru in #297
• Added modified K-hot elemental embeddings from QMOF CGCNN repo (QMOF_KHOT_EMBEDDINGS) by @EricMusa in #296
• change circle resource class by @mshuaibii in #305
• swap checksums by @mshuaibii in #303
• OCPCalc Update: uses otf_graph by default and takes in dictionary as well by @AdeeshKolluru in #304
• Hotfix: Turns otf_graph True for OCPCalc by @AdeeshKolluru in #306
• Fixed logger_project config not working by @nimashoghi in #301
• Adds SpinConv, GemNet-dT checkpoints trained on S2EF-2M by @abhshkdz in #308
• no-pbc gemnet support by @mshuaibii in #311
• remove ipynb from language stats by @mshuaibii in #318
• demjson env fix by @mshuaibii in #321
• Added support for PyTorch Geometric 2.0's updated Data format by @nimashoghi in #316
• PyTorch 1.9.0 by @mshuaibii in #322
• add universal dataset reader by @mshuaibii in #310
• Updates RandomRotate to return correct rotation matrices following PyG bugfix by @abhshkdz in #325
• Log unused parameter names on DDP errors by @nimashoghi in #317
• PyG 2 Support Regression by @nimashoghi in #327
• Update conditional_grad decorator to use functools.wraps on the original function by @nimashoghi in #326
• bugfix for dict dataset definition by @mshuaibii in #329
• Added an option to disable DDP for relaxations by @anuroopsriram in #312
• OCPCalculator CUDA support by @mshuaibii in #333
• gemnet scaling script fix by @mshuaibii in #339
• Removes extra context on GPU0 for distributed training by @wood-b in #342
• Bugfix in best val metric check for checkpointing by @abhshkdz in #345
• Readme update by @abhshkdz in #347
• Make sure best val metric is loaded when restoring checkpoint by @abhshkdz in #349
• bugfix PR#343 by @mshuaibii in #351
• Update environment installation by @mshuaibii in #352
• fix to gemnet scaling.py to detect if file does not exist and proceed… by @jmusiel in #340
• Fixing cell_offsets error in DimeNet++ for use_pbc=False and otf_graph=False by @aarongarrison in #350
• Bugfix to #349 by @abhshkdz in #353
• Make sure pos_relaxed and y_relaxed are not None in val run_relaxations by @abhshkdz in #356
• Correct OC22 download address by @KruskalLin in #361
• Additional OC22 configs + example configs by @mshuaibii in #359
• Remove old is_vis flag from fit_scaling by @abhshkdz in #365
• Bugfix: Data created with PyG>2.0 by @mshuaibii in #367
• Catch missing edge_index TypeError in data_list_collater (+ suppress a few // warnings) by @abhshkdz in #368
• GemNet-OC readme with test metrics by @abhshkdz in #369
• Implementation of graph parallel training by @anuroopsriram in #364
• Relay keyword arguments through from OCPDataParallel to the model by @abhshkdz in #370
• Covers all checkpoint loading mismatch possibilities by @AdeeshKolluru in #371
• Log correct job id for slurm arrays by @abhshkdz in #372
• Fixes PaiNN's stability issues by @AdeeshKolluru in #373
• Circle CI - merge conda install and create env runs by @AdeeshKolluru in #374
• Adds otf_graph flag for GemNet-OC by @AdeeshKolluru in #377
• Consistent graph generation implementation across models by @AdeeshKolluru in #378
• Throw error if scale file is missing for GemNet-OC by @abhshkdz in #380
• Bugfix: restore original params when predict is called with per_image == False by @abhshkdz in #381
• Make OCPCalculator support both list and dict dataset configs by @abhshkdz in #382
• Set tags in AtomsToGraphs since GemNet models need it for inference by @abhshkdz in #385
• Load attached scale file by @jmusiel in #386
• Bugfix: use correct otf_graph, cutoff, max_neighbors for GemNet-OC graphs by @abhshkdz in #387
• Load scaling factors from checkpoint if available by @abhshkdz in #388
• Bugfix: use correct offset distances in DimeNet, DimeNet++ by @abhshkdz in #391
• Absolute registry import paths by @nimashoghi in #315
• Added better/more legible registry import errors by @nimashoghi in #398
• Unit test for GemNet-OC by @abhshkdz in #393
• Snapshot testing using syrupy by @nimashoghi in #399
• Windows fixes by @nimashoghi in #401
• Revert to older / faster implementation of wigner_D in e3nn.o3 by @abhshkdz in #402
• Explicitly check e3nn == 0.2.6 when running SCN by @abhshkdz in #404
• Integrates codecov by @abhshkdz in #403
• New scaling module by @nimashoghi in #390
• Fix pre-empt recovery crash by @nimashoghi in #407
• Remove Python 3.8 only fstring interpolations by @nimashoghi in #411
• reduce macos resource class by @mshuaibii in #415
• Balanced batch sampler fix by @nimashoghi in #406
• Include more thorough tests in test_radius_graph_pbc by @emsunshine in #410
• alt trainer identifier by @mshuaibii in #416
• OCPCalc edge cases by @mshuaibii in #417

New Contributors

• @AdeeshKolluru made their first contribution in #259
• @gasteigerjo made their first contribution in #276
• @EricMusa made their first contribution in #296
• @nimashoghi made their first contribution in #301
• @jmusiel made their first contribution in #340
• @aarongarrison made their first contribution in #350
• @KruskalLin made their first contribution in #361
• @emsunshine made their first contribution in #394

Full Changelog: v0.0.3...v0.1.0