Tags from openmmforcefields

0.15.1

2025-12-18T22:03:42Z

0.15.0 Force Field Updates and More!

2025-08-07T22:49:51Z

Release 0.15.0 (#401)

* Release 0.15.0

* add note about API change

0.14.2 Compatibility Release

2025-03-05T23:01:17Z

Maintenance updates (#355)

* [pre-commit.ci] pre-commit autoupdate

updates:
- [github.com/astral-sh/ruff-pre-commit: v0.6.9 → v0.8.6](astral-sh/ruff-pre-commit@v0.6.9...v0.8.6)

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* Exclude messier/auto-generated code, update

* Update pyproject.toml

Co-authored-by: Evan Pretti <[email protected]>

* Run tests in serial

* Re-enable parallel tests

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Matthew W. Thompson <[email protected]>
Co-authored-by: Evan Pretti <[email protected]>

0.14.1 Bring back GAFFTemplateGenerator for OpenMM >=7.6.0

2024-07-24T22:21:20Z

Remove shipping gaff/ffxml and read parms from parmchk2 (#344)

* re-enable gaff

* run espaloma and gaff tests

* gaff has two fs michael

* Use 8.1.2rc1

* Update linters

* Remove Espaloma tests

* Apply suggestions from code review

Co-authored-by: Iván Pulido <[email protected]>

* working on parmchk output

* fix pytest warnings

* Migrate from pkg_resources to importlib_resources

* Remove shipping gaff/ffxml and read everything from parmchk2

* make sure we use older openmm version for testing

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* test on ci now

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* decided to keep shipping the xmls

* cleaned things up, gave a better name to the set we track gaff atom types

* Update openmmforcefields/generators/template_generators.py

* updated change log

* Added note about how we might remove openmmforcefields/ffxml/amber/gaff/ffxml in a future release

---------

Co-authored-by: Matthew W. Thompson <[email protected]>
Co-authored-by: Iván Pulido <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

0.14.0 Enable GAFF support with OpenMM 8.1.2

2024-07-19T17:49:42Z

re-enable gaff (#334)

* re-enable gaff

* run espaloma and gaff tests

* gaff has two fs michael

* Use 8.1.2rc1

* Update linters

* Remove Espaloma tests

* Apply suggestions from code review

Co-authored-by: Iván Pulido <[email protected]>

* Use Intel macOS runners

* check if older macos works

* test all the macos versions

* see if rdkit is the issue

* Drop macOS 13

* Typo/fix

* Update dependencies

---------

Co-authored-by: Matthew W. Thompson <[email protected]>
Co-authored-by: Iván Pulido <[email protected]>

0.13.0 Temporarily remove GAFFTemplateGenerator

2024-05-03T20:51:20Z

make a new excpetion for dropping gaff support (#333)

* make a new excpetion for dropping gaff support

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* make sure we catch GAFFNotSupportedError if needed

* raise the error if the user wants gaff

* lol whats syntax??

* Update openmmforcefields/generators/system_generators.py

Co-authored-by: Matt Thompson <[email protected]>

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Matt Thompson <[email protected]>

0.12.0 Release

2023-10-12T22:22:49Z

0.11.2 Bugfix Release (fix new openff toolkit support)

2022-09-22T19:35:13Z

make sure we don't install the newest toolkit by mistake (#237)

* make sure we don't install the newest toolkit by mistake

* make sure we don't pull in a really old version of the toolkit

* forgot to add a verb there

* Start to make internals compatible with both unit packages

* Try different logic

* Improve logic in test

* Fix some tests

* Fix

* Better units logic in tests

* Remove temporary code

* That's too semantic a variable name

Co-authored-by: Matthew W. Thompson <[email protected]>

0.11.1 Bugfix Release - Add support for new openff-toolkit 0.11

2022-08-08T16:11:43Z

Merge pull request #223 from openmm/feat/add_openff-toolkit-testing-t…

…o-matrix

fix syntax issues

0.11.0 Experimental support for espaloma for small molecule parameter generation

2022-04-11T01:09:53Z

Merge pull request #195 from openmm/espaloma-readme

Fix references to espaloma-0.2.2 in README