0.4.0 Support `qcportal >=0.50`

0.4.0 Support qcportal >=0.50 + Update Default FF

In this release we updated espaloma to support newer versions of qcportal and updated the default forcefield for load_forcefield to be openff_unconstrained-2.2.1 (it was openff_unconstrained-2.0.0).

The other fix was in some edge cases the data split did not work as intended, see #149 for details.

We have attached espaloma-0.4.0.pt to this release for convince, but this model is identical to espaloma-0.3.2.pt. espaloma-latest.pt is also the same as espaloma-0.3.1.pt. Please see https://github.com/choderalab/espaloma/releases/tag/0.3.1 for more information about the espaloma 0.3.x family of models.

Automatic Changelog

• include date in cache key by @mikemhenry in #204
• Check if dgl 2.3.0 works by @mikemhenry in #220
• Update README.md Install Steps by @mikemhenry in #198
• switch install docs to use mamba by @mikemhenry in #223
• Qcarchive update by @chrisiacovella in #187
• Fix syntax issue on docker file build by @mikemhenry in #184
• update to openff_unconstrained-2.1.0 as the default ff by @mikemhenry in #201
• switch install docs to use mamba by @mikemhenry in #226
• Fix data split by @kntkb in #151

New Contributors

• @chrisiacovella made their first contribution in #187

Full Changelog: 0.3.2...0.3.3