Releases: facebookresearch/fairchem
Releases · facebookresearch/fairchem
fairchem-core-1.5.1
Contributors
misko and rayg1234
Assets 2
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
Contributors
misko, rayg1234, and 3 other contributors
Assets 2
fairchem-core-1.4.0
Contributors
misko, rayg1234, and lbluque
Assets 2
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
Contributors
misko, rayg1234, and 4 other contributors
Assets 2
fairchem_data_oc-0.2.0
Contributors
lbluque
Assets 2
fairchem_applications_cattsunami-0.2.0
What’s Changed
Documentation
- adding tutorial (#882) @brookwander
- adding link to full dataset (#869) @brookwander
Dependencies
Contributors
lbluque and brookwander
Assets 2
fairchem_demo_ocpapi-0.2.0
Contributors
kjmichel
Assets 2
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
Contributors
misko, levineds, and 3 other contributors
Assets 2
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
Contributors
misko, rayg1234, and 2 other contributors
Assets 2
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
Contributors
lbluque, mshuaibii, and brookwander