OCPCalculator to FAIRChemCalculator#722

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HabibOmar wants to merge 791 commits intoFAIR-Chem:mainfrom HabibOmar:main

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Commits on Sep 10, 2021

update model name in gemnet fit_scaling (FAIR-Chem#274 )
wood-b
authored

Commits on Sep 13, 2021

Reduce test_cosine_similarity check to 2 decimals (FAIR-Chem#276 )
Johannes Klicpera
authored

Commits on Sep 14, 2021

Fix DimeNet triplet indices (FAIR-Chem#270 )

Johannes Klicpera
and
abhshkdz
authored
Makes Ray Tune optional and fixes submitit checkpointing bug (FAIR-Chem#272 )

wood-b
and
abhshkdz
authored
Load balancing batches across GPUs (FAIR-Chem#267 )

Johannes Klicpera
and
abhshkdz
authored

Commits on Sep 15, 2021

Script to generate metadata for load balancing (FAIR-Chem#277 )
mshuaibii
authored

Commits on Sep 16, 2021

Commits on Sep 18, 2021

Fix radius_graph_pbc's 1 unit cell assumption (FAIR-Chem#268 )

Johannes Klicpera
and
abhshkdz
authored
Correctly calculate distributed loss average (FAIR-Chem#269 )

Johannes Klicpera
and
abhshkdz
authored

Commits on Sep 20, 2021

Adds download link to the challenge dataset (FAIR-Chem#281 )
abhshkdz
authored

Commits on Sep 21, 2021

explicit cpu map (FAIR-Chem#282 )
mshuaibii
authored

Commits on Sep 23, 2021

missing device definition (FAIR-Chem#285 )

mshuaibii
and
abhshkdz
authored

Commits on Sep 26, 2021

Fix shared parameter gradient scaling (FAIR-Chem#283 )

Johannes Klicpera
and
abhshkdz
authored

Commits on Sep 29, 2021

update oc20 data mapping (FAIR-Chem#288 )
mshuaibii
authored

Commits on Sep 30, 2021

Commits on Oct 6, 2021

add data-path arg to download script (FAIR-Chem#294 )
mshuaibii
authored

Commits on Oct 18, 2021

Commits on Oct 19, 2021

Commits on Oct 21, 2021

Evaluates relaxations and IS2R* metrics during S2EF training (FAIR-Chem#299 )
abhshkdz
authored

Commits on Nov 15, 2021

Commits on Nov 16, 2021

OCPCalc Update: uses otf_graph by default and takes in dictionary as well (FAIR-Chem#304 )

AdeeshKolluru
and
mshuaibii
authored

Commits on Nov 22, 2021

hotfix: turn otf_graph True for OCPCalc (FAIR-Chem#306 )
AdeeshKolluru
authored

Commits on Dec 1, 2021

Fixed logger_project config not working (FAIR-Chem#301 )

nimashoghi
and
mshuaibii
authored

Commits on Dec 6, 2021

Adds SpinConv, GemNet-dT checkpoints trained on S2EF-2M (FAIR-Chem#308 )
abhshkdz
authored

Commits on Dec 14, 2021

Speedup relaxations and support for resuming relaxations (FAIR-Chem#309 )
anuroopsriram
authored

Commits on Dec 17, 2021

no-pbc gemnet support (FAIR-Chem#311 )
mshuaibii
authored

Commits on Jan 11, 2022

CCAI OCP Tutorial (FAIR-Chem#314 )
mshuaibii
authored

Commits on Jan 21, 2022

remove ipynb from language stats (FAIR-Chem#318 )
mshuaibii
authored

Commits on Feb 1, 2022

demjson env fix (FAIR-Chem#321 )
mshuaibii
authored
Added support for PyTorch Geometric 2.0's updated Data format (FAIR-Chem#316 )

Nima Shoghi
and
mshuaibii
authored

Commits on Feb 2, 2022

PyTorch 1.9.0 (FAIR-Chem#322 )
mshuaibii
authored

Commits on Feb 10, 2022

decorator direct force bugfix (FAIR-Chem#323 )
mshuaibii
authored

Commits on Feb 23, 2022

Commits on Apr 1, 2022

bugfix for dict dataset definition (FAIR-Chem#329 )
mshuaibii
authored

Commits on Apr 2, 2022

Added an option to disable DDP for relaxations (FAIR-Chem#312 )
anuroopsriram
authored

Commits on Apr 12, 2022

OCPCalculator CUDA support (FAIR-Chem#333 )
mshuaibii
authored

Commits on Apr 27, 2022

gemnet scaling script fix (FAIR-Chem#339 )
mshuaibii
authored

Commits on May 19, 2022

Remove extra context on GPU0 for distributed training (FAIR-Chem#342 )
wood-b
authored

Commits on May 20, 2022

Atomwise L2 loss for forces (FAIR-Chem#343 )
abhshkdz
authored

Commits on Jun 1, 2022

Commits on Jun 3, 2022

Commits on Jun 4, 2022

Fixes bug introduced in FAIR-Chem#349
abhshkdz
authored

Commits on Jun 5, 2022

fixes energy trainer bug in FAIR-Chem#349
mshuaibii
committed

Commits on Jun 10, 2022

Make sure pos_relaxed and y_relaxed are not None in val run_relaxations (FAIR-Chem#356 )
abhshkdz
authored

Commits on Jun 20, 2022

OC22 Dataset release (FAIR-Chem#358 )

mshuaibii
and
janiceblue
authored

Commits on Jun 21, 2022

Commits on Jun 25, 2022

Additional OC22 configs + example configs (FAIR-Chem#359 )

authored

Commits on Jul 7, 2022

GemNet-OC model implementation (FAIR-Chem#363 )

authored

Commits on Jul 10, 2022

Spherical Channel Network implementation (FAIR-Chem#362 )
anuroopsriram
authored

Commits on Jul 11, 2022

Remove is_vis flag from fit_scaling (FAIR-Chem#365 )
abhshkdz
authored

Commits on Jul 12, 2022

Bugfix: Data created with PyG>2.0 (FAIR-Chem#367 )
mshuaibii
authored

Commits on Jul 13, 2022

Catch missing edge_index TypeError in data_list_collater (FAIR-Chem#368 )
abhshkdz
authored

Commits on Jul 15, 2022

Commits on Jul 20, 2022

Relay keyword arguments through from OCPDataParallel to the model (FAIR-Chem#370 )
abhshkdz
authored

Commits on Jul 21, 2022

Covers all checkpoint loading mismatch possibilities (FAIR-Chem#371 )
AdeeshKolluru
authored

Commits on Jul 22, 2022

Log correct job id for slurm array jobs (FAIR-Chem#372 )
abhshkdz
authored

Commits on Jul 25, 2022

Commits on Aug 1, 2022

Adds otf_graph flag for GemNet-OC (FAIR-Chem#377 )
AdeeshKolluru
authored

Commits on Aug 4, 2022

Consistent graph generation implementation across models (FAIR-Chem#378 )
AdeeshKolluru
authored

Commits on Aug 5, 2022

Throw error if scale file is missing for GemNet-OC (FAIR-Chem#380 )
abhshkdz
authored

Commits on Aug 6, 2022

Bugfix: restore original params when predict is called with per_image == False (FAIR-Chem#381 )
abhshkdz
authored

Commits on Aug 15, 2022

Bugfix: Make OCPCalculator support both list and dict dataset configs (Refs FAIR-Chem#382 )
abhshkdz
authored

Commits on Aug 17, 2022

Commits on Aug 23, 2022

Bugfix: use correct otf_graph, cutoff, max_neighbors for GemNet-OC graphs (FAIR-Chem#387 )
abhshkdz
authored

Commits on Aug 25, 2022

Load scaling factors from checkpoint if available (FAIR-Chem#388 )
abhshkdz
authored

Commits on Sep 1, 2022

Bugfix: use correct offset distances in DimeNet, DimeNet++ (FAIR-Chem#391 )
abhshkdz
authored

Commits on Sep 2, 2022

Support for absolute import paths for registry (FAIR-Chem#315 )

authored

Commits on Sep 6, 2022

Commits on Sep 8, 2022

Support PBC in all three dimensions in radius_graph_pbc (FAIR-Chem#394 )

emsunshine
and
Ethan Sunshine
authored

Commits on Sep 13, 2022

Consistent scaling module across models, stricter consistency checks (FAIR-Chem#390 )

Nima Shoghi
and
abhshkdz
authored

Commits on Sep 19, 2022

Fix pre-empt recovery crash (FAIR-Chem#407 )
Nima Shoghi
authored

Commits on Sep 22, 2022

Remove Python 3.8 only fstring interpolations (FAIR-Chem#411 )
Nima Shoghi
authored

Commits on Sep 27, 2022

Reduce CircleCI MacOS resource class (FAIR-Chem#415 )
mshuaibii
authored

Commits on Sep 28, 2022

Commits on Sep 30, 2022

OCPCalc edge cases (FAIR-Chem#417 )
mshuaibii
authored

Commits on Oct 4, 2022

Package scaling dictionary within GemNet-dT pretrained checkpoints (FAIR-Chem#419 )
abhshkdz
authored

Commits on Oct 6, 2022

Updates bibtex entries for GemNet-OC, SCN, PaiNN (FAIR-Chem#420 )
abhshkdz
authored

Commits on Nov 7, 2022

Update dimenet_plus_plus to use PyG activation function resolver (FAIR-Chem#427 )
zulissi
authored

Commits on Nov 8, 2022

Make OCPCalculator use PBC configuration from ASE atoms objects (FAIR-Chem#429 )

emsunshine
and
abhshkdz
authored

Commits on Nov 9, 2022

Fixes FAIR-Chem#424 : CPU/GPU device support with OCPCalculator (FAIR-Chem#430 )
abhshkdz
authored

Commits on Jan 11, 2023

Use "deterministic" scatter for relaxations on CUDA tensors if available (FAIR-Chem#438 )
abhshkdz
authored

Commits on Jan 19, 2023

Support for using tag weights with L2MAE force loss (FAIR-Chem#439 )
abhshkdz
authored

Commits on Jan 24, 2023

Commits on Jan 31, 2023

Fixes FAIR-Chem#436 : tag description in tutorial notebook (FAIR-Chem#444 )
mshuaibii
authored

Commits on Feb 9, 2023

Catch OOM during relaxations (FAIR-Chem#447 )

mshuaibii
and
anuroopsriram
authored

Commits on Feb 13, 2023

Adding eSCN model https://arxiv.org/abs/2302.03655
Larry Zitnick
committed
escn lint
mshuaibii
committed

Commits on Feb 15, 2023

fixes save-full-traj call (FAIR-Chem#451 )
mshuaibii
authored

Commits on Feb 22, 2023

Warnings for missing scale files during validation (FAIR-Chem#450 )

zulissimeta
and
abhshkdz
authored

Commits on Feb 27, 2023

SCN checkpoint release + missing AdsorbML checkpoints (FAIR-Chem#453 )
mshuaibii
authored

Commits on Mar 7, 2023

Updates GNOC-All-MD checkpoint and moves this and SCN checkpoints to /models from /data on S3 (FAIR-Chem#456 )
abhshkdz
authored

Commits on Mar 14, 2023

Updating flags and docs for training on total energy targets (FAIR-Chem#455 )

wood-b
and
mshuaibii
authored

Commits on Mar 16, 2023

eSCN checkpoints+configs (FAIR-Chem#457 )
mshuaibii
authored

Commits on Mar 30, 2023

escn cpu support (FAIR-Chem#465 )
mshuaibii
authored

Commits on Apr 25, 2023

Commits on May 2, 2023

Allow models to include degenerate edges (FAIR-Chem#467 )
emsunshine
authored

Commits on May 6, 2023

Adds __init__ files to enable portability with pip install without the -e flag (FAIR-Chem#490 )
abhshkdz
authored

Commits on May 18, 2023

Adds GemNet-OC checkpoint trained on OC20+OC22 total energies with enforce_max_neighbors_strictly=False (FAIR-Chem#495 )
abhshkdz
authored

Commits on May 23, 2023

Fixes FAIR-Chem#501 : don't cast a jagged list as np.array (FAIR-Chem#500 )

zulissimeta
and
abhshkdz
authored

Commits on May 31, 2023

Maintenance updates (FAIR-Chem#506 )
abhshkdz
authored

Commits on Jun 1, 2023

minor change (FAIR-Chem#509 )

brookwander
and
Brook Wander
authored

Commits on Jun 6, 2023

Add ASE Datasets (FAIR-Chem#492 )

authored

Commits on Jun 15, 2023

LMDB-based ASE dataset, generic targets, target metadata guessing (FAIR-Chem#513 )

zulissimeta
and
emsunshine
authored

Commits on Jul 10, 2023

Commits on Jul 11, 2023

escn cpu fix (FAIR-Chem#523 )
mshuaibii
authored

Commits on Jul 18, 2023

EquiformerV2 support (FAIR-Chem#518 )

abhshkdz
and
mshuaibii
authored

Commits on Jul 19, 2023

Add isort to CI (FAIR-Chem#527 )
r-barnes
authored

Commits on Jul 20, 2023

Commits on Jul 24, 2023

Skipping scheduler setup in EquiformerV2 trainer if train_loader isn't defined (FAIR-Chem#541 )
abhshkdz
authored

Commits on Jul 25, 2023

Add autoflake to pre-commit to eliminate unused imports automatically (FAIR-Chem#534 )
r-barnes
authored

Commits on Jul 28, 2023

More type annotations (FAIR-Chem#544 )
r-barnes
authored

Commits on Jul 29, 2023

Commits on Aug 7, 2023

Typecast scheduler params to int + fix slurm experiment logging (FAIR-Chem#555 )
abhshkdz
authored

Commits on Sep 1, 2023

Adds flag to configure strict no. of nbrs or not in EquiformerV2 (FAIR-Chem#571 )
abhshkdz
authored

Commits on Sep 7, 2023

Commits on Sep 14, 2023

Commits on Sep 30, 2023

Support IS2RE-Direct Training with ASE Read Datasets (FAIR-Chem#579 )
emsunshine
authored

Commits on Oct 4, 2023

Commits on Oct 6, 2023

Release EquiformerV2 checkpoint trained on OC22 (FAIR-Chem#586 )
abhshkdz
authored

Commits on Nov 2, 2023

Changes for ODAC Release (FAIR-Chem#588 )

anuroopsriram
and
Anuroop Sriram
authored

Commits on Nov 3, 2023

Update odac data link (FAIR-Chem#595 )
anuroopsriram
authored

Commits on Nov 21, 2023

Update EqV2 31M ODAC checkpoint (FAIR-Chem#599 )
abhshkdz
authored

Commits on Nov 27, 2023

Add natoms to ASE data (FAIR-Chem#598 )
emsunshine
authored

Commits on Dec 6, 2023

DDEC release and IS2RS clarification for ODAC23 (FAIR-Chem#602 )
anuroopsriram
authored

Commits on Jan 5, 2024

Commits on Jan 9, 2024

minor fixes (FAIR-Chem#615 )
mshuaibii
authored

Commits on Jan 10, 2024

fix config spacing (FAIR-Chem#616 )
mshuaibii
authored

Commits on Jan 12, 2024

Set default val and test dataset class to be same as train (FAIR-Chem#618 )
abhshkdz
authored

Commits on Feb 14, 2024

Commits on Feb 26, 2024

add seed option for calculator (FAIR-Chem#624 )
misko
authored

Commits on Mar 8, 2024

Add in tests for coefficient mapping, mprimary, lprimary (FAIR-Chem#626 )
misko
authored

Commits on Mar 22, 2024

run_relaxation minor fixes (FAIR-Chem#636 )
AdeeshKolluru
authored

Commits on Apr 1, 2024

Ase dataset updates (FAIR-Chem#622 )

authored

Commits on Apr 2, 2024

add step(batch) stateful sampler (FAIR-Chem#639 )
misko
authored

Commits on Apr 9, 2024

set wandb as default logger (FAIR-Chem#647 )
janiceblue
authored

Commits on Apr 12, 2024

Invert experimental import logic to opt-in (FAIR-Chem#651 )
levineds
authored

Commits on Apr 19, 2024

do not add empty lines to include_dirs (FAIR-Chem#656 )
lbluque
authored

Commits on Apr 25, 2024

add unique key loader check to YAML to avoid problematic configs (FAIR-Chem#658 )
misko
authored

Commits on May 3, 2024

Commits on May 6, 2024

LBFGS batch size fix (FAIR-Chem#440 )

authored

Commits on May 7, 2024

Monorepo (FAIR-Chem#670 )

authored

Commits on May 11, 2024

Fixes and updates to the documentation and website (FAIR-Chem#676 )

authored

Commits on May 13, 2024

Bump actions/setup-python from 4 to 5 (FAIR-Chem#689 )
dependabot[bot]
authored

Commits on May 15, 2024

Commits on May 16, 2024

Commits on May 17, 2024

update install instructions (FAIR-Chem#705 )

misko
and
lbluque
authored

Commits on May 21, 2024

doc exec auto (FAIR-Chem#706 )
lbluque
authored

Commits on May 28, 2024

fixing issue with one reaction (FAIR-Chem#712 )

brookwander
and
mshuaibii
authored

Commits on May 31, 2024

support logger entity (FAIR-Chem#717 )
mshuaibii
authored

Commits on Jun 3, 2024

K-points clarification in DAC Vasp settings (FAIR-Chem#716 )
anuroopsriram
authored

Commits on Jun 4, 2024

Commits on Jun 5, 2024

[BE] Update all configs to use ocp2.0 format (FAIR-Chem#653 )

janiceblue
and
mshuaibii
authored

Commits on Jun 11, 2024

update preprocess script (FAIR-Chem#726 )
mshuaibii
authored

Commits on Jun 13, 2024

Update adsorbml notebook (FAIR-Chem#728 )
brookwander
authored

Commits on Jun 20, 2024

calc compatability with new configs (FAIR-Chem#724 )

mshuaibii
and
lbluque
authored

Commits on Jun 25, 2024

Commits on Jun 26, 2024

Log num params to W&B (FAIR-Chem#741 )
rayg1234
authored

Commits on Jun 28, 2024