fairchem-lammps-0.3.0

What's Changed

New Features

• Refactor launchers to add ray cluster mode by @rayg1234 in #1531
• fix_checkpoint_migration_for_non_uma by @misko in #1508
• Data OMat by @lbluque in #1520
• Enable multinode Ray by @rayg1234 in #1526
• Fix ORCA calculation script reference in omol25.md by @Andrew-S-Rosen in #1545
• Improve multi gpu docs and interface by @rayg1234 in #1580

Bug Fixes

• Use str ids in AseReadDataset by @lbluque in #1555
• Fix virial sign in NPT ensemble, wrap coordinates to unit cell, and support charge/spin configuration by @yu9824 in #1546
• Fix seeds for predict test by @rayg1234 in #1584
• Fix build yaml by @rayg1234 in #1590

Documentation

• Rename ParallelMLIPPredictUnit by @rayg1234 in #1582

Other Changes

• Dependabot config by @lbluque in #1557
• Bump actions/setup-python from 5 to 6 by @dependabot[bot] in #1471
• Revert ipykernel to fix build docs by @zulissimeta in #1583

New Contributors

• @yu9824 made their first contribution in #1546

Full Changelog: fairchem_lammps-0.2.0...fairchem_lammps-0.3.0

fairchem_core-2.10.0

What's Changed

New Features

• Fix ORCA calculation script reference in omol25.md by @Andrew-S-Rosen in #1545
• Improve multi gpu docs and interface by @rayg1234 in #1580

Bug Fixes

• Fix virial sign in NPT ensemble, wrap coordinates to unit cell, and support charge/spin configuration by @yu9824 in #1546
• Fix seeds for predict test by @rayg1234 in #1584

Documentation

• Rename ParallelMLIPPredictUnit by @rayg1234 in #1582

Other Changes

• Bump actions/setup-python from 5 to 6 by @dependabot[bot] in #1471
• Revert ipykernel to fix build docs by @zulissimeta in #1583

fairchem_data_omat-0.1.0

What’s Changed

New Features / Enhancements

• Data OMat (#1520) @lbluque

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

fairchem-lammps-0.2.0

What’s Changed

Documentation

• Add training docs (#1506) @rayg1234

Deprecations

• remove wigner_cuda / cuda_graph (#1523) @misko

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

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

fairchem-core-2.7.0

What’s Changed

Documentation

• OC25 release (#1500) @jagritisahoo

Dependencies

• upgrade clusterscope (#1505) @luccabb

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

fairchem-lammps-0.1.0

What’s Changed

New Features / Enhancements

• Lammps Integration v0 (#1454) @rayg1234

Bug Fixes

• One more typo (#1498) @rayg1234