fairchem_core-1.0.0

New repository structure!

We have restructured our codebase to have all of the FAIR Chemistry's code in one centralized repository of all its data, models, demos, and application efforts.

This release also includes releases for these other namespace packages

• fairchem_data_oc-0.0.1
• fairchem_demo_ocpapi-0.0.1
• fairchem_applications_cattsunami-0.0.1

What's Changed

New Features

• add unique key loader check to YAML to avoid problematic configs by @misko in #658
• [BE] PyPi integration + local model cache + Github actions by @misko in #623
• [BE] Add smoke test for [escn,gemnet,equiformer_v2] train+predict, Add optimization test for [escn,gemnet,equiformer_v2] by @misko in #640

Bug Fixes

• LBFGS batch size fix by @nimashoghi in #440

Other Changes

• Package scaling dictionary within GemNet-dT pretrained checkpoints by @abhshkdz in #419
• Updates bibtex entries for GemNet-OC, SCN, PaiNN by @abhshkdz in #420
• Update dimenet_plus_plus to use pyg activation function resolver by @zulissi in #427
• Use PBC configuration from ASE atoms objects by @emsunshine in #429
• Fixes GPU support with OCPCalculator (refs #424) by @abhshkdz in #430
• Use "deterministic" scatter on CUDA tensors if implemented by @abhshkdz in #438
• Support for using tag weights with L2MAE force loss by @abhshkdz in #439
• Zero out NaNs, if any, in the loss by @abhshkdz in #441
• Updating floating point precision for OC22/total_energy predictions and enabling OC22 challenge submission file generation by @wood-b in #421
• fix tag description by @mshuaibii in #444
• Upgrades to pytorch 1.13, cuda 11.6, pyg 2.2.0 by @abhshkdz in #442
• Relaxation storage optimizations by @mshuaibii in #445
• Support dataset sharding by @mshuaibii in #446
• Catch OOM during relaxations by @mshuaibii in #447
• Improper OOM merge fix by @mshuaibii in #451
• Warnings for missing scale files during validation by @zulissimeta in #450
• SCN checkpoint release + missing AdsorbML checkpoints by @mshuaibii in #453
• Adds scaling factors to GNOC-All-MD checkpoint and updates paths for some checkpoints by @abhshkdz in #456
• Updating flags and docs for training on total energy targets by @wood-b in #455
• eSCN checkpoints+configs by @mshuaibii in #457
• eSCN CPU support by @mshuaibii in #465
• LMDB folder fix by @zulissimeta in #476
• Revert "LMDB folder fix" by @abhshkdz in #480
• Allow models to include degenerate edges by @emsunshine in #467
• Adds init files to enable portability with pip install without the -e flag by @abhshkdz in #490
• Adds GemNet-OC checkpoint trained on OC20+OC22 total energies with enforce_max_neighbors_strictly=False by @abhshkdz in #495
• Fixes #501: don't cast a jagged list as np.array by @zulissimeta in #500
• Maintenance updates by @abhshkdz in #506
• clarify lmdb creation in tutorial by @brookwander in #509
• Add ASE Datasets by @emsunshine in #492
• LMDB-based ASE dataset, generic targets, target metadata guessing by @zulissimeta in #513
• Add type annotations by @r-barnes in #519
• Add more type annotations by @r-barnes in #522
• eSCN cpu fix by @mshuaibii in #523
• EquiformerV2 support by @abhshkdz in #518
• Add isort to CI by @r-barnes in #527
• ocp calc amp fix by @mshuaibii in #529
• Remove unused imports and sort imports by @r-barnes in #528
• Skipping scheduler setup in EquiformerV2 trainer if train_loader isn't defined by @abhshkdz in #541
• Add autoflake to pre-commit to eliminate unused imports automatically by @r-barnes in #534
• More type annotations by @r-barnes in #544
• Add more types, handle empty registries gracefully by @r-barnes in #545
• More type annotations by @r-barnes in #546
• Use logging instead of print by @r-barnes in #551
• More type annotations by @r-barnes in #548
• Bug Fixes for Tutorial by @emsunshine in #525
• Typecast scheduler params to int + fix slurm experiment logging by @abhshkdz in #555
• Adds a unit test for using OCP models with the ASE calculator by @abhshkdz in #565
• Fixes typo in loading checkpoints in BaseTrainer by @abhshkdz in #567
• Fixes Codecov badge URL by @abhshkdz in #568
• Adds boolean for whether to use strict max_neighbors in EquiformerV2 by @abhshkdz in #571
• GemNet-GP dense layer bugfix (fixes #573) by @abhshkdz in #574
• Adds an FAQ by @abhshkdz in #564
• Type fixes for using the MultistepLR scheduler by @abhshkdz in #578
• [Minor] Support for passing in stats to Equiformer V2 model by @anuroopsriram in #576
• Support IS2RE-Direct Training with ASE Read Datasets by @emsunshine in #579
• Fixes nested YAML config loading from the ASE calculator by @abhshkdz in #585
• Adds optional per-element linear reference coefficients to EquiformerV2 by @abhshkdz in #584
• Release EquiformerV2 checkpoint trained on OC22 by @abhshkdz in #586
• Changes for ODAC Release by @anuroopsriram in #588
• Update odac data link by @anuroopsriram in #595
• Update EqV2 31M ODAC checkpoint by @abhshkdz in #599
• Add natoms to ASE datasets by @emsunshine in #598
• DDEC release and IS2RS clarification for ODAC23 by @anuroopsriram in #602
• Unified OCP Trainer by @mshuaibii in #520
• Fix edge_index check in make_lmdb_sizes.py by @abhshkdz in #611
• cleanup+documentation by @mshuaibii in #615
• fix config spacing by @mshuaibii in #616
• Set default val and test dataset class to be same as train by @abhshkdz in #618
• bump miniconda version by @misko in #627
• Fix amp scale factor for loss by @janiceblue in #617
• Release ODAC23 data in extxyz format by @anuroopsriram in #625
• add seed option for calculator by @misko in #624
• Add in tests for coefficient mapping, mprimary, lprimary by @misko in #626
• Minor fix in run_relaxations by @AdeeshKolluru in #636
• Ase dataset updates by @lbluque in #622
• add step(batch) stateful sampler by @misko in #639
• Add warning and optimize sampler per @lbluque suggestion by @misko in #642
• lin ref in ase datasets by @lbluque in #643
• change _compute_metrics not to modify callers version by @misko in #645
• [BE] Set weights and biases as default logger by @janiceblue in #647
• Invert experimental import logic to opt-in by @levineds in #651
• do not add empty lines to include_dirs by @lbluque in #656
• [BE] Upgrade all dependencies by @lbluque in #654
• Monorepo by @misko in #670
• fix install order in env.gpu.yml so pyg does not mess things up by @lbluque in #673
• fix ocp readme links by @misko in #679
• fix ocpapi test by @misko in #681
• make conda cpu env name consistent with gpu version by @misko in #683
• GA workflows update by @lbluque in #675
• Update main readme by @mshuaibii in #686
• logo colors by @mshuaibii in #687
• Consolidate tests into a single folder by @misko in #682
• Fixes and updates to the documentation and website by @zulissimeta in #676
• Bump actions/setup-python from 4 to 5 by @dependabot in #689
• cattsunami packaging by @lbluque in #678
• Small fixes to make tutorial notebooks pass by @misko in #688
• PyPi CI workflows by @lbluque in #690
• add windows install instructions by @misko in #692
• change cattsunami autoapi and skip ocpapi execution from docs by @misko in #693
• fix dist paths in release workflow by @lbluque in #695
• simplify calc usage by @mshuaibii in #694
• skip ocpapi integration tests in default test workflow by @misko in #696
• adding pages for oc20dense and oc20neb by @brookwander in #699
• reorganize toc by @mshuaibii in #701
• fixing summary fig and dissociation scheme fig in the gitbook by @brookwander in #700
• Package cleanup by @lbluque in #698
• update install instructions by @lbluque in #702
• cleanup amp warning by @mshuaibii in #703
• Fix doc install typos by @lbluque in #704

New Contributors

• @r-barnes made their first contribution in #519
• @misko made their first contribution in #627
• @janiceblue made their first contribution in #617
• @levineds made their first contribution in #651
• @dependabot made their first contribution in #689

Full Changelog: v0.1.0...fairchem_core-1.0.0