Pontibus v0.4.0

What's Changed

• Fix ASFEProtocol for openfe v1.8 - adding alchemical settings options by @IAlibay in #171

Full Changelog: v0.3.0...v0.4.0

Pontibus v0.3.0

Major Changes

• Update of pontibus for use with openfe & gufe v1.7+.
• Includes new validation routines for the ASFEProtocol.

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #160
• Update for latest openfe & gufe v1.7.x by @IAlibay in #163
• remove duplicate line by @IAlibay in #165
• re-enable docs & update API docs by @IAlibay in #166
• Prerelease v0.3.0 by @IAlibay in #167

Full Changelog: v0.2.0...v0.3.0

Pontibus v0.2.0

Major Changes

The experimental RFE Protocol now uses OpenMM as a solvation backend.

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #138
• Stop using openfe@main for now by @IAlibay in #139
• [WIP] Update openmm-solvation with omm solvation settings, and other things by @IAlibay in #145
• Fix split combine parameter overlap test by @IAlibay in #141
• Ensure PEP-639 Support by @mikemhenry in #147
• Openmm solvation by @j-wags in #146
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #152
• Update authors for v0.2 by @IAlibay in #156
• Update default solvation settings for RFE Protocol by @IAlibay in #157
• v0.2.0 pre release by @IAlibay in #158

New Contributors

• @mikemhenry made their first contribution in #147
• @j-wags made their first contribution in #146

Full Changelog: v0.1.0...v0.2.0

Pontibus v0.1.0

Pontibus v0.1.0

Major changes:

• Fixes to equilibration in ASFEProtocol
• New HybridTopProtocol for experimental validation of the protein force field
• Support for Python 3.13 (dropped Python 3.10)

What's Changed

• Fix things for upstream changes by @IAlibay in #57
• Fix CI by @IAlibay in #69
• Add pre-commit and ruff files by @IAlibay in #71
• Remove deregistration of "ToolkitAM1BCC" parameter handler by @Yoshanuikabundi in #70
• Update env and use vendored models by @IAlibay in #107
• Clean up CI files and re-enable slow tests by @IAlibay in #108
• Migrate settings and add tests by @IAlibay in #109
• Add pathways for neutralizing systems when solvating with water. by @IAlibay in #112
• Saltcap enable by @IAlibay in #113
• Fixes missing barostat issue by @IAlibay in #115
• Experimental HybridTopProtocol (no-protein) by @IAlibay in #110
• Update environment.yml by @mattwthompson in #119
• Bump up CI to include python3.13 by @IAlibay in #121
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #122
• HybridTopProtocolUnit protein support by @IAlibay in #118
• Write full hybrid system PDB. by @IAlibay in #126
• Speed up tests a bit by @IAlibay in #130
• Add tests for box shape by @mattwthompson in #125
• Skip minimization in dry runs by @IAlibay in #133
• [WIP] Add ff14sb shim in system creation calls by @IAlibay in #132
• Prep for v0.1 release by @IAlibay in #134

New Contributors

• @Yoshanuikabundi made their first contribution in #70
• @mattwthompson made their first contribution in #119
• @pre-commit-ci[bot] made their first contribution in #122

Full Changelog: v0.0.2...v0.1.0

Pontibus v0.0.2

What's Changed

• Compatibility with gufe 1.3
• Compatibility with openfe 1.3.1
• Compatibility with interchange 0.4.2
• Support for setuptools-scm

Pontibus v0.0.1

Initial release of pontibus. Adds an arbistrary solvent ASFE Protocol.

Full Changelog: https://github.com/OpenFreeEnergy/pontibus/commits/v0.0.1