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Recent Releases of ocp

ocp - 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] about 1 month ago

ocp - 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] about 1 month ago

ocp - 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] about 2 months ago

ocp - fairchem-core-1.7.0

What’s Changed

Dependencies

  • lower huggingfacehub version (#1049) @zulissimeta

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

ocp - 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] about 2 months ago

ocp - 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] about 2 months ago

ocp - 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] 2 months ago

ocp - 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] 4 months ago

ocp - 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] 5 months ago

ocp - 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] 5 months ago

ocp - 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] 6 months ago

ocp - 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] 6 months ago

ocp - 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] 8 months ago

ocp - 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] 8 months ago

ocp - 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] 8 months ago

ocp - 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] 9 months ago

ocp - 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] 9 months ago

ocp - 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 12 months ago

ocp - 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 12 months ago

ocp - 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 2 years ago

ocp - 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 3 years ago

ocp - 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 about 4 years ago

ocp - 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 4 years ago