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