0.5.2

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #155
• Update tests to use "new" QCArchive stack by @mattwthompson in #149
• Update qcportal results with solvent by @lilyminium in #158
• Regenerate MSK grid with new OEChem by @mattwthompson in #159
• Bump codecov/codecov-action from 3 to 4 by @dependabot in #160
• Fix Psi4 always minimize with SCF by @SimonBoothroyd in #162
• Fix multi-conformer RESP restraint strength by @SimonBoothroyd in #161
• Re-lint by @mattwthompson in #163

Full Changelog: 0.5.1...0.5.2

0.5.1

What's Changed

• Update README by @mattwthompson in #141
• Bump actions/checkout from 3 to 4 by @dependabot in #142
• Pin CI to legacy QCFractal by @j-wags in #143
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #144
• Update versioneer by @Yoshanuikabundi in #145
• Stage Pydantic v2 compatibility by @mattwthompson in #148
• Updates by @mattwthompson in #147
• Pseudo-privatize tests by @mattwthompson in #150
• Optionally generate Psi4 ESPs with multiple threads by @mattwthompson in #151
• Autoupdate by @mattwthompson in #152
• Stage 0.5.1 release by @mattwthompson in #153

New Contributors

• @j-wags made their first contribution in #143

Full Changelog: 0.5.0...0.5.1

0.5.0

What's Changed

• Assorted updates by @mattwthompson in #128
• Pin Sphinx 4.x by @Yoshanuikabundi in #127
• Add link to OpenFF install guide by @Yoshanuikabundi in #130
• Update a test for Interchange changes by @mattwthompson in #132
• Switch to setup-micromamba by @mattwthompson in #135
• Update virtual sites to 0.11+ by @lilyminium in #137
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #138
• Add requires_package decorators to toolkit functions by @lilyminium in #134
• Finalize 0.5.0 release by @mattwthompson in #140

New Contributors

• @Yoshanuikabundi made their first contribution in #127
• @lilyminium made their first contribution in #137
• @pre-commit-ci made their first contribution in #138

Full Changelog: 0.4.0...0.5.0

0.4.0

What's Changed

• Bump actions/setup-python from 3 to 4 by @dependabot in #120
• MissingOptionalDependency -> MissingOptionalDependencyError by @mattwthompson in #121
• Add upper constraint on toolkit by @mattwthompson in #123
• Refactor to use openff-toolkit 0.11.0 by @mattwthompson in #125

Full Changelog: 0.3.4...0.4.0

0.3.4

Full Changelog

Fixed bugs:

• Fix exception when objective term matches no v-sites #119 (SimonBoothroyd)

0.3.3

Full Changelog

Fixed bugs:

• Fix generating AM1BCC charges using the QCChargeGenerator #118 (SimonBoothroyd)

0.3.2

Full Changelog

Fixed bugs:

• Fix generating position of multiple v-sites #116 (SimonBoothroyd)

0.3.1

Full Changelog

Implemented enhancements:

• Update to OpenFF Toolkit 0.10.5 #115 (SimonBoothroyd)

0.3.0

Full Changelog

Implemented enhancements:

• Add support for XTB charges #114 (SimonBoothroyd)

0.2.3

Full Changelog

Implemented enhancements:

• Add option to not generate ESP / electric field #113 (SimonBoothroyd)