0.15.0 Force Field Updates and More!

All template generators now take template_generator_kwargs as an optional init parameter. This removes the residue_atoms argument from the generate_residue_template method, see #391 for details. This release updates the CHARMM force field to the July 2024 release. We also updated Amber force fields with latest versions from AmberTools 24. Compatibility with esploma force fields has also been improved.

See more details below 👇

What's Changed

• Remove duplicate atom type handling and re-enable GAFF tests by @epretti in #371
• Update CHARMM force field to July 2024 release by @epretti in #356
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #374
• Improve molecule filtering in tests by @mattwthompson in #370
• set weights_only=False to ensure compatibility with torch>2.6 by @NiklasTR in #375
• Update Amber force fields with latest versions from AmberTools 24 by @epretti in #368
• Pin numpy <2.3 to fix issue with numpy.compat missing by @mikemhenry in #385
• Fixes and improvements for CHARMM force fields by @epretti in #386
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #388
• Update README to reflect default SMIRNOFF force field by @mattwthompson in #389
• adjust ci matrix by @mikemhenry in #394
• run espaloma tests by @mikemhenry in #392
• Fix espaloma model download race conditions by @epretti in #398
• Remove DummySystemGenerator by @epretti in #397
• Fixes for issues and assorted cleanups to generators by @epretti in #391
• Import DGL to avoid race condition writing configuration file by @epretti in #400
• Release 0.15.0 by @mikemhenry in #401

New Contributors

• @epretti made their first contribution in #371
• @NiklasTR made their first contribution in #375

Full Changelog: 0.14.2...0.15.0