0.5.0

This release includes several improvements, most notably the addition of a layer storing pre-equilibrated simulation boxes.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

• Drop Intel macOS from CI by @mattwthompson in #583
• Use openmm.LangevinMiddleIntegrator by @mattwthompson in #588
• Update Checkmol URL in error message by @mattwthompson in #596
• Bump omsf-eco-infra/gha-runner to 0.4.0 by @mattwthompson in #598
• Add kubernetes backend by @mattwthompson in #597
• Add easy way to create new substances for real numbers of mols by @lilyminium in #611
• Add new conditions and tests by @lilyminium in #614
• Add NoBatch mode by @lilyminium in #602
• Migrate tmpdir fixture to new tmp_path by @mattwthompson in #615
• Add AttributeClass initialization by @lilyminium in #606
• Strip out openmm.CMMotionRemover force internally by @mattwthompson in #622
• Fix relative tolerance by @lilyminium in #604
• Fail individually on bad SMILES by @lilyminium in #626
• Add Equilibration Layer by @lilyminium in #608
• fix(ci): migrates to new start/stop gha-runner actions by @ethanholz in #641
• Add caching to LocalFileStorage by @lilyminium in #640
• fix(ci): migrates to new start/stop gha-runner actions by @ethanholz in #646
• Add PreequilibratedSimulationLayer by @lilyminium in #638
• Register default methods by @lilyminium in #649
• Increase logging and improve naming for debugging by @lilyminium in #644
• Add CODEOWNERS file by @mattwthompson in #652
• Do not alter precision when filtering duplicates by @mattwthompson in #654
• Trim data where thermophysical data missing by @mattwthompson in #653
• Bump Python versions used in tests by @mattwthompson in #650
• Add 0.5.0 release notes by @mattwthompson in #659

New Contributors

• @ethanholz made their first contribution in #641

Full Changelog: v0.4.10...v0.5.0