Version 0.3.1

What's Changed

• Fix CI -- updated by @ijpulidos in #152
• Support newer versions of OpenFF Toolkit by @mattwthompson in #155
• Support for modern openff-toolkit versions (>=0.11) by @ijpulidos in #153
• Support different improper torsion multiplicity by @kntkb in #157
• Update default reference force field when creating a system from graph (fix #160) by @kntkb in #161
• Add comments to why some of the input features were commented out by @kntkb in #163
• Improved deployment testing with different charge-method options by @ijpulidos in #164
• Changed default charge method to nn by @madilynpaul in #142
• Fix loading molecules serialized with older openff-toolkit versions (<=0.11) by @ijpulidos in #166
• Use rtd for docs by @mikemhenry in #167
• Speed up and improve CI and update readme by @mikemhenry in #169
• First pass at model fetch by @mikemhenry in #172
• Use dgl.to_homogeneous instead of the old deprecated name by @ijpulidos in #173

New Contributors

• @ijpulidos made their first contribution in #152
• @mattwthompson made their first contribution in #155
• @madilynpaul made their first contribution in #142

Full Changelog: 0.3.0...0.3.1

Model updates

• Note that espaloma-0.3.0.pt is also deployed which is compatible with espaloma-0.3.1.pt. espaloma-0.3.0.pt was renamed to espaloma-0.3.1.ptto maintain consistency with the release version.
• espaloma-0.3.1.pt (espaloma-0.3.0.pt) is a new espaloma model (see notes_for_espaloma-0.3.1.pdf for more details) with the improved features:
  • Trained with curated quantum chemical dataset covering small molecules, peptides, and nucleic acids, containing over 15,000 unique molecules and 1M conformations
  • Improved training strategy that uses both energies and forces, as well as L2 regularization to proper and improper torsion force constants to reduce the model complexity and variance
  • Restrict improper torsion multiplicity to n=1,2

Notes

• espaloma-0.3.1.pt (espaloma-0.3.0.pt) was trained and created using a dev version (commit: 4c6155b) of v0.3.1 release based on openff-toolkit 0.10.6
• A manuscript describing the complete fitting process and assessment is forthcoming
• Please warn that v0.3.0 is no longer compatible with v0.3.1, and espaloma-0.3.1.pt is not supported by v0.3.0