Major release of Foyer is being made to leave a stable version of Foyer that is backwards compatible with Python versions 3.9-3.12, as will released to be fully supported with all features of mBuild 1.0 and GMSO 1.0.

Maintenance

• Update Github CI by @daico007 in #539
• Do not use deprecated OpenFF Toolkit iterator by @mattwthompson in #541
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #542, #544 - #548, #552 - #554
• Fix failing CI tests on main by @daico007 in #551

Full Changelog: 0.12.0...0.12.1

Features

• Update nbfix to use parmed structure.copy by @jaclark5 in #530
• Add note explaining the origin of the name "foyer" by @ctk3b in #532
• change default of use_residue_map to be False by @daico007 in #535

Bug Fixes

• Update how xml_writer derive scaling factors by @daico007 in #518

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #519, #521, #524, #525, #526, #527, #528, #534
• chore: fix typos by @e-kwsm in #522
• Add CodeQL workflow for GitHub code scanning by @lgtm-com in #520
• Turn off fail-fast by @daico007 in #523
• Attempting to fix failing CI by @daico007 in #533
• Remove obsolete requirement files by @daico007 in #537
• Add testing for py3.10 by @daico007 in #536

New Contributors

• @lgtm-com made their first contribution in #520
• @jaclark5 made their first contribution in #530

Full Changelog: 0.11.3...0.12

Breaking change

• Stop testing and supporting Python 3.7 by @mattwthompson in #513

Feature

• Update TopologyGraph.from_openff_topology for new API by @mattwthompson in #469

Bug fix

• Bugfix for atomtyper by @daico007 in #514

Maintenance

• Update docs environment to use Python 3.8+ by @mattwthompson in #517
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #515

Full Changelog: 0.11.2...0.11.3

Breaking change

• drop general forcefield by @daico007 in #512

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #507, #508

Full Changelog: 0.11.1...0.11.2

Features

• Add CITATION.cff file for easier repo citation by @justinGilmer in #498

Bugfixes

• Modify opls_validation ".top" impropers by @CalCraven in #506

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #499, #502
• Use github actions for CI by @umesh-timalsina in #503

Full Changelog: 0.11.0...0.11.1

Breaking Changes

• Officially stop testing on Python 3.6 and add testing for Python 3.9 in #480

Features

• Report missing bonds' types when using verbose flag by @jennyfothergill in #486
• Modify XML parsing order of general forcefield by @daico007 in #488
• Remove untyped connections by @chrisiacovella in #493
• Storing meta data in typed parmed structure by @daico007 in #496

Bug fixes

• Fix scaling factors and mixing rule bug when atomtyping with general_forcefield by @daico007 in #489

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #478, #481, #492, #494
• Update links in README by @daico007 in #484
• Fix typo in issue template by @jennyfothergill in #487

Full Changelog: 0.10.0...0.11.0

Features

• Decouple forcefield from atomtyping step (#467)

Bug Fixes

• Return periodic torsion parameters, regardless of k value (#471)

Maintenance

• pre-commit ci autoupdate (#462, #473, #475)
• Update docker image and re-add anaconda user (#463)
• Miscellaneous updates related to executable files, accidently tracked files, PEP8 E722 and F523 (#465). Thanks @e-kwsm
• Use codecov uploader in favor of bash uploader for coverage reports (#468)

This is a patch release for making foyer compatible with latest API changes in openmm version 7.6.

Maintenance

• Update import syntax in foyer to work with OpenMM v7.6 (#455, #457)
• Pre-commit autoupdate (#456)

Features

• Add combining rule to TRAPPE-UA XML (#452)
• Integrate ele to the atomtyping step (#428)
• Update SMARTS string for opls_154 (#450)

Bug Fix

• Collapsing combining_rule of forcefield when loading multiple forcefield files (#442)

Maintenance

• Fix typo in pre-commit yml (#439)
• Add Foyer graphic to README.md (#443)
• Update Foyer documentation (#415)
• Pre-commit autoupdate (#444, #445, #449)
• Migrate azure pipeline environment creation use mamba (#447)
• Update docker building routine (#451)