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Recent Releases of fairchem

fairchem - fairchem-core-2.13.0

What’s Changed

Lots of Parallel and Batch inference upgrades:

  • Added new highly efficient batch inference integration with Ray
  • Graph building is now parallelized, UMA-s runs real MD with 1 ns/per day on 100k+ atoms with GP

New Features / Enhancements

  • Early Partition and Parallel Graph Gen (#1630) @rayg1234
  • Make a checkpointable Ray launcher (#1666) @rayg1234
  • Batch server unit (#1622) @lbluque
  • Formation energy calculator (#1538) @lbluque

Documentation

  • UMA catalysis tutorial (#1667) @zulissimeta

Dependencies

  • Add ray as dependency (#1675) @lbluque
  • upgrade numpy/numba (#1537) @lbluque
  • allow newer lmdb versions (#1655) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] about 1 month ago

fairchem - fairchem-core-2.12.0

What’s Changed

New Features / Enhancements

  • merge moe head with test (#1647) @misko
  • Allow CPU graph generation in calculator (#1628) @lbluque
  • remove extra assert; blocks edge_chunk_size!=None (#1633) @misko
  • padded edges (#1621) @misko
  • Add job names to ray cluster slurm jobs (#1625) @rayg1234

Bug Fixes

  • Fix bug breaking mult-node ray runs (#1635) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] about 2 months ago

fairchem - fairchem_data_omc-0.1.0

What’s Changed

New Features / Enhancements

  • OMC25 dataset release (#1392) @gvahe

Documentation

  • OMC25 dataset release (#1392) @gvahe

Dependencies

  • OMC25 dataset release (#1392) @gvahe

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] about 2 months ago

fairchem - fairchem_data_omat-0.2.0

What’s Changed

New Features / Enhancements

  • add compatibility corrections (#1603) @lbluque

Documentation

  • Update OMat24 README.md (#1560) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 2 months ago

fairchem - fairchem-core-2.11.0

What’s Changed

New Features / Enhancements

  • Update only gputils (splitting previous PR) (#1592) @misko
  • Allow merged MoLE to predict different sized cells with same composition (#1620) @lbluque
  • Use NCCL with ParallelMLIPPredictUnitRay when possible (#1587) @misko
  • Clamp rotation - fine/tuning unblock (#1574) @misko

Bug Fixes

  • fixed batched parallel predict unit (#1606) @misko
  • Pin jupyter-book (#1609) @rayg1234

Dependencies

  • Add tests for python<=3.13 (#1600) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 2 months ago

fairchem - fairchem-lammps-0.3.0

What's Changed

New Features

Bug Fixes

Documentation

Other Changes

New Contributors

Full Changelog: https://github.com/facebookresearch/fairchem/compare/fairchem_lammps-0.2.0...fairchem_lammps-0.3.0

Renewable Energy - Hydro Energy - Python
Published by rayg1234 3 months ago

fairchem - fairchem_core-2.10.0

What's Changed

New Features

Bug Fixes

Documentation

Other Changes

Renewable Energy - Hydro Energy - Python
Published by rayg1234 3 months ago

fairchem - fairchem-core-2.10.0

What’s Changed

New Features / Enhancements

  • Improve multi gpu docs and interface (#1580) @rayg1234
  • Enable multinode Ray (#1526) @rayg1234
  • fix_checkpoint_migration_for_non_uma (#1508) @misko

Documentation

  • Rename ParallelMLIPPredictUnit (#1582) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 3 months ago

fairchem - fairchem-lammps-0.3.0

What’s Changed

New Features / Enhancements

  • Enable multinode Ray (#1526) @rayg1234

Bug Fixes

  • Fix virial sign in NPT ensemble, wrap coordinates to unit cell, and support charge/spin configuration (#1546) @yu9824

Documentation

  • Rename ParallelMLIPPredictUnit (#1582) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 3 months ago

fairchem - fairchem_data_omat-0.1.0

What’s Changed

New Features / Enhancements

  • Data OMat (#1520) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 3 months ago

fairchem - fairchem-core-2.9.0

What’s Changed

New Features / Enhancements

  • Refactor launchers to add ray cluster mode (#1531) @rayg1234

Bug Fixes

  • Use str ids in AseReadDataset (#1555) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 3 months ago

fairchem - fairchem-lammps-0.2.0

What’s Changed

Documentation

  • Add training docs (#1506) @rayg1234

Deprecations

  • remove wigner_cuda / cuda_graph (#1523) @misko

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 3 months ago

fairchem - fairchem-core-2.8.0

What’s Changed

  • CalculateRunner and Reducer import interface (#1528) @lbluque

New Features / Enhancements

  • Improve integer validation for charge/spin so compatible with ase.read (#1536) @MorrowChem
  • Add option for input system to uma-speed benchmark (#1535) @misko
  • Bump torch 2p8 (#1502) @misko

Bug Fixes

  • fix issue with mole+gp (#1532) @misko

Deprecations

  • bump python version to 3.10 (#1543) @bkmi
  • remove wigner_cuda / cuda_graph (#1523) @misko

Dependencies

  • up clusterscope (#1540) @luccabb
  • revert to lmdb 1.6.2 (#1522) @misko

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 3 months ago

fairchem - fairchem-core-2.7.1

What’s Changed

  • Remove property metadata guessing (#1513) @lbluque

New Features / Enhancements

  • CalculateRunner data abstraction (#1516) @lbluque
  • add cpu thread support (#1504) @misko
  • dont generate full wigner in gp (#1466) @misko

Bug Fixes

  • always add sid to atoms.info (#1512) @lbluque

Documentation

  • Add training docs (#1506) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 4 months ago

fairchem - fairchem-core-2.7.0

What’s Changed

Documentation

  • OC25 release (#1500) @jagritisahoo

Dependencies

  • upgrade clusterscope (#1505) @luccabb

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 4 months ago

fairchem - fairchem-core-2.6.0

What’s Changed

New Features / Enhancements

  • Add EScAIP Model (#1327) @EricZQu
  • Add environment variable for custom cache directory (#1487) @zulissimeta

Bug Fixes

  • Fix ase read dataset (#1497) @kjmichel
  • Fix distributed inference bugs (#1485) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 4 months ago

fairchem - fairchem-lammps-0.1.0

What’s Changed

New Features / Enhancements

  • Lammps Integration v0 (#1454) @rayg1234

Bug Fixes

  • One more typo (#1498) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 4 months ago

fairchem - fairchem-lammps-0.1.0

What’s Changed

New Features / Enhancements

  • Lammps Integration v0 (#1454) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 4 months ago

fairchem - fairchem-lammps-0.1.0

What’s Changed

New Features / Enhancements

  • Lammps Integration v0 (#1454) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 4 months ago

fairchem - fairchem_data_omol-0.1.1

What’s Changed

New Features / Enhancements

  • omol lbfgs evals (#1488) @mshuaibii

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 4 months ago

fairchem - fairchem-core-2.5.0

What’s Changed

New Features / Enhancements

  • Lammps Integration v0 (#1454) @rayg1234
  • add oc25 (#1490) @misko
  • omol lbfgs evals (#1488) @mshuaibii
  • Add slurm_additional_parameters to cli submitit submission (#1419) @zulissimeta

Bug Fixes

  • Fix attribute device and dtype for conversion to ASE Atoms (#1340) @recisic

Deprecations

  • Deprecate tensorboard logger (#1482) @lbluque

Dependencies

  • revert clusterscope (#1469) @misko
  • Update lmdb version to 1.7.3 (#1418) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 4 months ago

fairchem - fairchem-core-2.4.0

What’s Changed

New Features / Enhancements

  • Add OMol evaluations (#1412) @mshuaibii
  • Inference server + client for running local MP graph parallel (#1415) @rayg1234
  • [ BE ] refactored init edge rot mat (#1368) @misko
  • [ BE ] add user accessible embeddings (#1421) @misko
  • diatomic tests (#1429) @wood-b
  • add stress migration option (#1241) @misko
  • enable updating the edges of an AtomicData batch (#1397) @arturtoshev
  • Add inference-only tasks to allow predicting on tasks not trained on (#1411) @rayg1234
  • support eval restarts (#1367) @mshuaibii
  • Load tasks from checkpoint when running benchmarks (#1312) @lbluque
  • bump clusterscope (#1376) @misko
  • add fp64 support (#1337) @misko

Bug Fixes

  • StrEnum backwards compatibility (#1428) @lbluque
  • Modify clamp in radius_graph_pbc (#1303) @ericyuan00000
  • Filter annoying warning (#1413) @rayg1234
  • Fix fine-tuning configs (#1406) @jagritisahoo
  • fix: correct expected value in external_graph_gen error message (True… (#1347) @zulissimeta
  • Fix a bug in AtomicData.to_ase_single (#1310) (#1346) @zulissimeta
  • revert lmdb version (#1351) @zulissimeta
  • upgrading clusterscope (#1345) @luccabb
  • if-condition requires pbc is None, but below we index pbc (#1309) (#1314) @arturtoshev

Documentation

  • fix docs, reset calc (#1447) @mshuaibii

Tests

  • added simple so2 tests, impossible vectors test for escn_md, and typehints (#1414) @bkmi

Dependencies

  • Make pymatgen an optional dependency (#1445) @lbluque
  • fix ase version; latest ase is breaking quacc/book build (#1426) @misko
  • revert lmdb version (#1351) @zulissimeta
  • upgrading clusterscope (#1345) @luccabb

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 5 months ago

fairchem - fairchem_data_omol-0.1.0

What’s Changed

New Features / Enhancements

  • Add release workflows for fairchem-data-omol (#1443) @lbluque
  • omdata cleanup (#1437) @mshuaibii

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 5 months ago

fairchem - fairchem_data_oc-1.0.2

What’s Changed

New Features / Enhancements

  • ncore=4 (#1381) @mshuaibii

Documentation

  • more style docs tweaks & typos (#1238) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 5 months ago

fairchem - fairchem_applications_cattsunami-1.1.1

What’s Changed

Documentation

  • more style docs tweaks & typos (#1238) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 5 months ago

fairchem - fairchem-core-2.3.0

What’s Changed

Release of UMA-s 1.1 (uma-s-1p1) and UMA-m 1.1 (uma-m-1p1) checkpoints as well as the arxiv paper (https://arxiv.org/abs/2506.23971).

Major changes

  • UMA-m is the best in class model for all tasks across the board.
  • Both Version 1.1 checkpoints fixes a composition bug which made relaxations and simulations on molecular crystals unstable in some cases and violated extensivity property for periodic systems. This fix also improved the accuracy of omol task over v1.0.
  • We also turned off TF32 by default (users can still manually turned it back on for speed) as we were observing it reduced the accuracy of a few property predictions that were highly sensitive to numerical precision (for phonon calculations for example). This will change your results slightly if you upgrade to 2.3.0 and make inference slower, you can switch it back manually by setting tf32=True in the inference_settings.
  • A new simple finetuning procedure has been added.

New Features / Enhancements

  • UMA 1.1 checkpoint release (#1321) @mshuaibii
  • UMA Finetune scripts and docs (#1248) @mshuaibii
  • Dont use tf32 on by default (#1283) @rayg1234
  • Add option to choose cache directory where model is saved (#1264) @suttergustavo
  • adding clusterscope (#1265) @luccabb
  • add option to return checkpoint along with model (#1243) @lbluque
  • assert task datasets is subset of backbone datasets (#1263) @lbluque
  • release isolated atom refs (#1185) @mshuaibii
  • Remove mlip_unit specific logic from train_runner, add Checkpointable protocol (#1233) @rayg1234

Bug Fixes

  • Add osc -> omc migration for non ema checkpoint (#1286) @rayg1234
  • Fix Preemption Checkpointing Mechamism (#1242) @ryanliu30
  • add in model_version to mole and fix composition embebdding (#1258) @misko
  • fix setting implemented properties (#1239) @lbluque

Documentation

  • update FAIRChemCalculator initialization in benchmark configs (#1254) @lbluque
  • more style docs tweaks & typos (#1238) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 7 months ago

fairchem - fairchem_data_oc-1.0.1

What’s Changed

New Features / Enhancements

  • tile solvents (#1106) @mshuaibii

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 8 months ago

fairchem - fairchem_applications_cattsunami-1.1.0

What’s Changed

Removed OCPNEB to enable fairchemv2 support

Documentation

  • Docs cleanup & molecular info add (#1206) @zulissimeta
  • Fairchemv2 docs update (#1160) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 8 months ago

fairchem - fairchem-core-2.2.0

What’s Changed

This version enables batch inference and a variety of bug fixes for the calculator/predictor inference, as well as new documentation

New Features / Enhancements

  • Batch inference cleanup (#1181) @lbluque
  • FAIRChem calculator from_model_checkpoint classmethod (#1203) @lbluque
  • allow automatic device setting when loading mlip predict units (#1202) @lbluque
  • Enable local runs (#1172) @rayg1234

Bug Fixes

  • add pbc v2 grid resolution bounds (#1204) @misko
  • Fix bug when taskname is enum instead of str (#1223) @rayg1234
  • Fix ac mole bug (#1205) @rayg1234

Documentation

  • Docs cleanup & molecular info add (#1206) @zulissimeta
  • version uma (#1199) @mshuaibii

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 8 months ago

fairchem - fairchem_core-2.1.0

What's Changed

Note fairchem_core-2.1.0 is the first official working pypi package from Fairchem V2. (2.0.0 does not work because it had future dependencies)

New Features

Bug Fixes

Documentation

Tests

Other Changes

Full Changelog: https://github.com/facebookresearch/fairchem/compare/fairchem_core-2.0.0...fairchem_core-2.1.0

Renewable Energy - Hydro Energy - Python
Published by rayg1234 8 months ago

fairchem - fairchem-core-2.1.0

What’s Changed

  • Breakup common utils (#1145) @lbluque
  • Fix uma speed benchmark script (#1155) @misko

New Features / Enhancements

  • Calculator and MLIPPredict unit interface for pretrained models (#1153) @lbluque
  • remove lin_ref (#1169) @misko
  • Replace pytorch geometric with AtomicData (#1156) @misko
  • move plotting to training only so calculator doesnt use it (#1151) @misko
  • pypi ase versions (#1148) @mshuaibii

Bug Fixes

  • fix merge for non mole (#1170) @misko

Documentation

  • update README (#1174) @lbluque
  • update readme and cleanup warnings (#1173) @lbluque
  • Cleanup evaluation configs (#1143) @lbluque
  • Clean out ESEN/schnet that was suppose be deleted in the merge (#1150) @rayg1234

Dependencies

  • Update pyproject.toml (#1168) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 8 months ago

fairchem - fairchem_applications_cattsunami-1.0.0

What’s Changed

New Features / Enhancements

  • FairchemV2 UMA release 051325 (#1139) @rayg1234

Dependencies

  • update adsorbml + neb reqs (#1158) @mshuaibii

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 8 months ago

fairchem - fairchem_data_oc-1.0.0

What’s Changed

New Features / Enhancements

  • FairchemV2 UMA release 051325 (#1139) @rayg1234
  • support for direct slab inputs (#1064) @mshuaibii

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 8 months ago

fairchem - fairchem-core-2.0.0

What’s Changed

New Features / Enhancements

  • FairchemV2 UMA release 051325 (#1139) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 8 months ago

fairchem - fairchem-core-1.10.0

What’s Changed

New Features / Enhancements

  • add eSEN model checkpoints to registry (#1115) @lbluque
  • eSEN code release (#1090) @kyonofx
  • remove segment_csr / segment_coo dependency (#1052) @misko
  • add check to make sure num_nodes<=1 for local mode (#1091) @misko
  • resolve run_dir to abspath (#1100) @lbluque
  • initialize distributed process with different ports if world size = 1 (#1095) @lbluque

Bug Fixes

  • afterok all run job array jobs (#1103) @lbluque
  • Only initialize logger once (#1104) @lbluque
  • check if submitted_pickle exists before attempting to remove runner_state_path (#1088) @lbluque
  • Graph parallel fix and tests (#1082) @misko
  • always set r_edges to False in OCPCalculator (#1089) @lbluque

Deprecations

  • Switch to upstream LMDB Database (#999) @zulissimeta

Dependencies

  • Switch to upstream LMDB Database (#999) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 9 months ago

fairchem - fairchem-core-1.9.0

What’s Changed

New Features / Enhancements

  • Config descriptors (#1083) @lbluque
  • Add documentation for using quacc with OMat models and huggingface (#1070) @zulissimeta
  • gemnet-oc molecules support (#1075) @mshuaibii
  • Reducer (#1069) @lbluque
  • Add fix gp grad (#1067) @misko
  • wandb log pandas dataframes (#1076) @lbluque

Bug Fixes

  • fix doc deployment (#1084) @zulissimeta
  • Fix tensorboard logger (#1074) @EricZQu
  • PR #1057 Download file to proper location when working in PyPi-installed build (#1058) @levineds

Documentation

  • fix doc deployment (#1084) @zulissimeta
  • Add documentation for using quacc with OMat models and huggingface (#1070) @zulissimeta

Dependencies

  • Adding omitted dependencies to fairchem-core's pyproject.toml (#1043) @Andrew-S-Rosen

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 10 months ago

fairchem - fairchem_applications_cattsunami-0.3.0

What’s Changed

Bug Fixes

  • OCPNeb fix for finetuned + new trained models (#1013) @mshuaibii
  • Fix OCPNeb trainer loading (#995) @misko

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 10 months ago

fairchem - fairchem-core-1.8.1

What’s Changed

Bug Fixes

  • Move pickle modification into main rank behind barrier (#1061) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 10 months ago

fairchem - fairchem-core-1.7.0

What’s Changed

Dependencies

  • lower huggingfacehub version (#1049) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 11 months ago

fairchem - fairchem-core-1.6.0

What’s Changed

New Features / Enhancements

  • Hf model name download (#1048) @zulissimeta
  • get hash of both core and experimental (#1047) @misko
  • Add disable_amp flag to OCP calculator (#1040) @zulissimeta

Dependencies

  • Hf model name download (#1048) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 11 months ago

fairchem - fairchem-core-1.5.1

What’s Changed

New Features / Enhancements

  • Add results dir for saving full predictions/metrics (#1044) @rayg1234
  • print more specific error on scontrol fail; return cluster unknown (#1039) @misko
  • add error when submitting job from srun/slurm (#1038) @misko

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 11 months ago

fairchem - fairchem-core-1.5.0

What’s Changed

New Features / Enhancements

  • add graph parallel initialization (#1032) @misko
  • [cli_hydra] Add cluster name to metadata (#1034) @rayg1234
  • add nedges to atoms2graph (#1030) @kyonofx
  • Make preemptions load last found state (#1025) @rayg1234
  • add backbone override to hydra (#997) @misko
  • move two operations to out of place (#1023) @misko
  • Add molecule cell to a2g (#1019) @rayg1234
  • Add profiler callback (#1020) @rayg1234
  • Fix preemption behavior and combine config init (#1016) @rayg1234
  • Remove use of device from bbsampler (#1014) @rayg1234
  • Modify runner and cli for state checkpointing (#1008) @rayg1234
  • Make slurm config separate class (#1006) @rayg1234
  • Add seeds and deterministic mode to Hydra cli (#1002) @rayg1234
  • Allow dataset subset to read in path to rhv (#985) @mshuaibii
  • Strictly enforce no unused keys in yaml (#996) @rayg1234
  • change order of key mapping transform (#993) @misko
  • Add cosine LR, minor edit to hydra cli (#991) @rayg1234
  • Add structured configs to hydra cli, pass cfg to runners (#976) @rayg1234

Bug Fixes

  • sort fix for multiple src (#1037) @mshuaibii
  • Update pyproject to match torch 2.4.x patch versions (#1035) @zulissimeta
  • Fix preemption behavior and combine config init (#1016) @rayg1234
  • astroid<4 (#998) @zulissimeta

Dependencies

  • Update pyproject to match torch 2.4.x patch versions (#1035) @zulissimeta
  • Make slurm config separate class (#1006) @rayg1234
  • astroid<4 (#998) @zulissimeta

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] 11 months ago

fairchem - fairchem-core-1.4.0

What’s Changed

New Features / Enhancements

  • Add DCP support to main (#938) @rayg1234

Bug Fixes

  • OCPCalculator output_only option (#922) @misko
  • set tensor dtypes and use torch.tensor to initialize tensors in a2g (#935) @lbluque
  • Add cuda set_device for local run (#931) @rayg1234

Dependencies

  • pin pytorch at 2_4_0 (#928) @misko

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] about 1 year ago

fairchem - fairchem-core-1.3.0

What’s Changed

New Features / Enhancements

  • EquiformerV2 + DeNS model and trainer (#880) @kyonofx
  • Add wandb logger init to hydra runners (#894) @rayg1234
  • replication use .item(); fix hydra_cli (#920) @kyonofx
  • Add utils for logging weight tables and tensor stats (#907) @rayg1234
  • Rename hydra heads (#903) @lbluque
  • Updated loss and eval metrics (#896) @wood-b
  • add hydra freeze backbone option (#898) @misko
  • Make eqv2 old to hydra converter work with old old configs :'( (#856) @misko
  • Read the logger logging level from environment variable (#874) @misko
  • Add script to make release from fine tuned hydra (#875) @misko
  • Add hydra entrypoint (#867) @rayg1234
  • Add singleton logger (#873) @rayg1234
  • add act checkpointing to escn (#852) @misko
  • throw error when metadata is non integer (#865) @misko
  • change logic to catch missing outputs (#859) @wood-b
  • ESCN export II (#848) @rayg1234
  • enable ruff formatter (#853) @misko

Bug Fixes

  • add ema to BaseTrainer init (#916) @IliasChair
  • Sort paths in datasets (#904) @lbluque
  • remove destroy_process_group() from finally wrapper as it can hang (#884) @misko
  • Add tests for hydra gemnet OC scaling factor generation and loading; Raise error on fail to load scaling factors (#831) @misko
  • Match escn_exportable with escn main (#866) @misko
  • fix bug where trainer state not being loaded (#863) @rayg1234

Dependencies

  • update CI tests to py 3.12 (#858) @lbluque
  • bump torch in pyproject.toml (#857) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] about 1 year ago

fairchem - fairchem_data_oc-0.2.0

What’s Changed

Dependencies

  • update CI tests to py 3.12 (#858) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] about 1 year ago

fairchem - fairchem_applications_cattsunami-0.2.0

What’s Changed

Documentation

  • adding tutorial (#882) @brookwander
  • adding link to full dataset (#869) @brookwander

Dependencies

  • bump torch in pyproject.toml (#857) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] about 1 year ago

fairchem - fairchem_demo_ocpapi-0.2.0

What’s Changed

Dependencies

  • ocpapi dependencies / requests -> 2.32.3 (#862) @kjmichel

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] about 1 year ago

fairchem - fairchem-core-1.2.0

What’s Changed

New Features / Enhancements

  • Do not shadow built in property (#841) @lbluque
  • add script to port old equiv2 checkpoint+yaml to hydra version (#846) @misko
  • Delete distributed option - Always use DDP (#833) @rayg1234
  • Torch compile + export escn (#826) @rayg1234
  • Add mean e to escn energy head (#828) @rayg1234
  • add run group (#827) @rayg1234
  • add option to apply mean to energy (#818) @rayg1234
  • fix gemnet scaling factors fit.py and add a test (#819) @misko
  • Add check to max num atoms (#817) @misko
  • Use abs run_dir paths by default (#820) @rayg1234
  • FM-v4 branch into main (#752) @misko
  • refactor and deprecate old equiformerv2 (#812) @misko
  • Fuse all hydras (#814) @rayg1234
  • Rank2 tensor head (#792) @lbluque
  • Explicitly initialize weights even if initialization method is "uniform" (#809) @misko
  • Activation checkpoint equiformersv2 (#811) @rayg1234
  • add resolution flag to escn (#804) @misko

Bug Fixes

  • Add inference_only option to trainers (#850) @lbluque
  • Sort dbs AseDBDataset (#837) @lbluque
  • update to gemnet-oc hydra force head to work with amp (#825) @wood-b
  • Load normalizers patch (#824) @lbluque
  • load linref and normalizer on cuda device when resuming from checkpoint (#813) @misko

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] over 1 year ago

fairchem - fairchem_data_oc-0.1.0

What’s Changed

  • Add solvent interface placement code (#765) @mshuaibii
  • [BE] Remove large files from fairchem and add references to new location as needed (#761) @levineds
  • [BE] Single ruff config (#751) @lbluque
  • calc compatability with new configs (#724) @mshuaibii
  • Package cleanup (#698) @lbluque
  • PyPi CI workflows (#690) @lbluque
  • cattsunami packaging (#678) @lbluque
  • Fixes and updates to the documentation and website (#676) @zulissimeta
  • Consolidate tests into a single folder (#682) @misko
  • GA workflows update (#675) @lbluque
  • Monorepo (#670) @misko

New Features / Enhancements

  • add docstring. Add support for different pseudopotential path (#832) @mshuaibii

Bug Fixes

  • explicitly define ispin for oc20 bulks (#840) @mshuaibii
  • add tags, fix min_ab slab (#829) @mshuaibii

Deprecations

  • Remove large file from repo prior to git history purge (#844) @levineds

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] over 1 year ago

fairchem - fairchem_applications_cattsunami-0.1.0

What’s Changed

  • Fix NEB doc notebooks (#773) @brookwander
  • [BE] Single ruff config (#751) @lbluque
  • calc compatability with new configs (#724) @mshuaibii
  • fixing issue with one reaction (#712) @brookwander
  • adding seed to md tutorial and ipynb (#710) @brookwander
  • Package cleanup (#698) @lbluque
  • fixing summary fig and dissociation scheme fig in the gitbook (#700) @brookwander
  • PyPi CI workflows (#690) @lbluque
  • cattsunami packaging (#678) @lbluque

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] over 1 year ago

fairchem - fairchem_demo_ocpapi-0.1.0

What’s Changed

  • [BE] Single ruff config (#751) @lbluque
  • no ASE version pin (#739) @lbluque
  • move ocpapi to integration tests (#736) @rayg1234
  • Package cleanup (#698) @lbluque
  • PyPi CI workflows (#690) @lbluque
  • Consolidate tests into a single folder (#682) @misko
  • GA workflows update (#675) @lbluque
  • fix ocpapi test (#681) @misko
  • Monorepo (#670) @misko

Dependencies

  • Bump requests from 2.31.0 to 2.32.0 in /packages/fairchem-demo-ocpapi (#707) @dependabot

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] over 1 year ago

fairchem - fairchem_core-1.1.0

What’s Changed

  • Allow symlink'd experimental folder by using absolute and not resolved paths (#798) @zulissimeta
  • fix issues with ddp/hydra and add tests (#796) @misko
  • Wrap atom coordinates in ase.Atoms preprocessing (#783) @kyonofx
  • Add an option to run PBC in single system mode (#795) @misko
  • Move select models to backbone + heads format and add support for hydra (#782) @misko
  • [BE] Remove large files from fairchem and add references to new location as needed (#761) @levineds
  • clone so3 embedding object (#781) @rayg1234
  • add expandable segments var (#775) @rayg1234
  • Fix dataset logic (#771) @lbluque
  • Relax config (#758) @mshuaibii
  • [BE] Single ruff config (#751) @lbluque
  • Make relaxation data more general (#714) @anuroopsriram
  • Add utils to help run torch profiling (#754) @rayg1234
  • Updated ODAC checkpoints & configs (#755) @anuroopsriram
  • Hide wandb.watch behind flag (#747) @rayg1234
  • Try removing importlib - breaks multiprocess pickling (#746) @rayg1234
  • No longer need to specify train dataset loader when predicting (#731) @curtischong
  • Log num params to W&B (#741) @rayg1234
  • Config fix (#737) @lbluque
  • calc compatability with new configs (#724) @mshuaibii
  • update preprocess script (#726) @mshuaibii
  • support logger entity (#717) @mshuaibii
  • pass seed to sampler (#697) @misko

New Features / Enhancements

  • Finetune Hydra (#797) @rayg1234
  • (OTF) Normalization and element references (#715) @lbluque
  • Balanced batch sampler+base dataset (#753) @misko
  • add proxy and ssl support. (#778) @haruyuki-oda
  • Add slurm qos setting (#757) @rayg1234
  • Equiformers2 Graph Parallel (#740) @rayg1234
  • Add option to launch distributed runs locally with >1 GPU (#733) @rayg1234

Bug Fixes

  • Fix job resume on non-preemption type failures (#803) @rayg1234
  • #806: Move data.db to s3 and download via download_large_files (#807) @levineds

Documentation

  • #806: Move data.db to s3 and download via download_large_files (#807) @levineds
  • [BE] lint/test/docs on PR and push to main (#742) @lbluque

Dependencies

  • pin ruff to 0.4.10 (#745) @rayg1234

Renewable Energy - Hydro Energy - Python
Published by github-actions[bot] over 1 year ago

fairchem - 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

Bug Fixes

Other Changes

New Contributors

Full Changelog: https://github.com/FAIR-Chem/fairchem/compare/v0.1.0...fairchem_core-1.0.0

Renewable Energy - Hydro Energy - Python
Published by lbluque over 1 year ago

fairchem - fairchem_core-1.0.0b0

What's Changed

New Features

Bug Fixes

Other Changes

New Contributors

Full Changelog: https://github.com/FAIR-Chem/fairchem/compare/v0.1.0...fairchem_core-1.0.0b0

Renewable Energy - Hydro Energy - Python
Published by lbluque over 1 year ago

fairchem - v0.1.0

Major features and improvements

Breaking changes

Other changes

New Contributors

Full Changelog: https://github.com/Open-Catalyst-Project/ocp/compare/v0.0.3...v0.1.0

Renewable Energy - Hydro Energy - Python
Published by abhshkdz over 3 years ago

fairchem - v0.0.3: GemNet-dT, SpinConv, new data: MD, Rattled, per-adsorbate trajectories, etc.

Breaking changes

  • Scheduler changed to step every iteration (#234). If your config specifies lr_milestones or warmup_epochs in epochs instead of steps, this will change how your scheduler behaves.
  • OCPCalculator no longer takes in a Trainer class as input. Instead, a yaml file and checkpoint path must be provided.

Major features

  • GemNet-dT implementation and pretrained model (following https://arxiv.org/abs/2106.08903). This is now the best-performing model across all OCP tasks (see leaderboards).
  • SpinConv implementation and pretrained model (following https://arxiv.org/abs/2106.09575)
  • DimeNet++ pretrained models (#200), updated IS2RE models (#203)
  • ~2x reduction in GPU memory usage during inference (#199, #201)
  • Per-adsorbate trajectory datasets (#225)
  • Rattled / MD datasets (#224)
  • IS2RE relaxation scripts; relevant for NeurIPS ‘21 challenge participants (#253)

Other changes and improvements

  • Support for Python 3.8, PyTorch 1.8.1 (#247)
  • Early stopping for ML relaxations
  • Support for gradient clipping and maintaining an exponential moving average of parameters
  • Preprocessing support for datasets that do not have fixed atoms specified (#189)
  • Jupyter notebooks for creating LMDBs on your own data, understanding the data preprocessing pipeline (#211)
  • Release cached CUDA memory after each relaxation batch (#190)
  • Security fix in loading EvalAI npz submissions (#194)
  • Dataloader bug fix for when #GPUs > #LMDBs (#248)
  • Support for custom optimizers (#218)
  • Support for custom schedulers (#226)
  • New attributes (miller_index, shift, adsorption site, etc.) in data mapping (#219)
  • Deterministic unit tests (#228)
  • Bug fixes in released data for all tasks / splits (#197)
  • Improved logs: using logging instead of print commands, recording slurm settings
  • Better handling of job resumption on pre-emption; particularly relevant for those using slurm-based clusters. Model weights and training state are now saved to separate checkpoints, and all restarted jobs log to the same wandb plot instead of a new plot per restart.
  • Support for energy-only predictions in OCPCalculator (#243)

Renewable Energy - Hydro Energy - Python
Published by abhshkdz over 4 years ago

fairchem - v0.0.2: DimeNet++, ForceNet, Torch relaxations, model zoo, etc.

This release accompanies v2 of the OCP dataset paper.

Major features

  • DimeNet++ IS2RE and S2EF models (#143, #182, #184)
  • ForceNet S2EF model (#150)
  • Torch implementation of ML relaxations (#92)
  • Support for on-the-fly graph construction (#92)
  • Pretrained model zoo (#144)
  • Jupyter notebooks to explore the OCP dataset (#90) and train an S2EF SchNet (#123)
  • Consolidated data preprocessing (#91, #152)

Other improvements

  • Trainer refactoring (#84, #135)
  • Support for running inference and relaxations from main.py (#92)
  • Support for saving predictions in EvalAI-compatible formats (#93)
  • Dataloader performance improvements (#154)
  • Bug fixes in metrics (#85, #75)
  • Bug fix in how angles are computed in DimeNet (#78)
  • Support for CircleCI (#98)
  • Sphinx documentation (#100)

Renewable Energy - Hydro Energy - Python
Published by abhshkdz almost 5 years ago

fairchem - 0.0.1

This is the initial release used to train all baseline models in the paper.

Renewable Energy - Hydro Energy - Python
Published by abhshkdz over 5 years ago