0.16.0 Template generator improvements

This release adds support to SMIRNOFFTemplateGenerator for virtual sites and constraints in SMIRNOFF force fields, as well as for loading multiple SMIRNOFF force field files into one template generator. It also adds support for parameterizing molecules spanning more than one residue in an OpenMM Topology. In addition, this release improves the performance of residue template matching and caching.

Note that this release changes the behavior of template generators when no forcefield argument is provided. Previously, the latest supported force field for a given template generator, which could change from release to release, would be selected automatically. Starting with this release of openmmforcefields, specifying the forcefield argument explicitly is mandatory for all template generators.

With this release, openmmforcefields now requires an OpenMM version no earlier than 8.5.1.

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/openmm/openmmforcefields/pull/427
• SMIRNOFF: multiple force field files, virtual sites, and constraints by @epretti in https://github.com/openmm/openmmforcefields/pull/423
• Bump docker/login-action from 3 to 4 by @dependabot[bot] in https://github.com/openmm/openmmforcefields/pull/431
• Bump codecov/codecov-action from 5 to 6 by @dependabot[bot] in https://github.com/openmm/openmmforcefields/pull/432
• Bump mamba-org/setup-micromamba from 2 to 3 by @dependabot[bot] in https://github.com/openmm/openmmforcefields/pull/433
• Support multi-residue molecules in template generator and improve performance by @epretti in https://github.com/openmm/openmmforcefields/pull/430
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/openmm/openmmforcefields/pull/436
• Clean up README and docstrings by @epretti in https://github.com/openmm/openmmforcefields/pull/435
• Make all template generators require explicit force field specification by @epretti in https://github.com/openmm/openmmforcefields/pull/438
• Update README for 0.16.0 by @epretti in https://github.com/openmm/openmmforcefields/pull/439

Full Changelog: https://github.com/openmm/openmmforcefields/compare/0.15.1...0.16.0