Release notes from openmmforcefields

0.15.1

2025-12-18T22:03:42Z

0.15.1 More Force Field Updates!

We added Lipid21 in PR #390 and updated the default SMIRNOFF force field to be openff-2.2.1 in PR #417
We removed the ff19ipq force field since it is not supported by Amber, see PR #419 for details.
We now support any barostat in SystemGenerator, see PR #414 for details.

More details below 👇

What's Changed

Bump actions/checkout from 4 to 5 by @dependabot[bot] in #402
Using stdlib importlib.resources instead of importlib_resources by @ijpulidos in #403
Add Lipid21 by @epretti in #390
Fix CI, update docstrings by @mattwthompson in #408
[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #407
Allow for any barostat in SystemGenerator by @hannahbaumann in #414
Bump OpenMM versions in CI to include 8.4.0 by @epretti in #418
Make default SMIRNOFF force field openff-2.2.1 by @epretti in #417
Remove ff19ipq by @epretti in #419
Bump actions/checkout from 5 to 6 by @dependabot[bot] in #420
Release 0.15.1 by @mikemhenry in #425

New Contributors

@hannahbaumann made their first contribution in #414

Full Changelog: 0.15.0...0.15.1

0.15.0 Force Field Updates and More!

2025-08-07T22:49:51Z

All template generators now take template_generator_kwargs as an optional init parameter. This removes the residue_atoms argument from the generate_residue_template method, see #391 for details. This release updates the CHARMM force field to the July 2024 release. We also updated Amber force fields with latest versions from AmberTools 24. Compatibility with esploma force fields has also been improved.

See more details below 👇

What's Changed

Remove duplicate atom type handling and re-enable GAFF tests by @epretti in #371
Update CHARMM force field to July 2024 release by @epretti in #356
[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #374
Improve molecule filtering in tests by @mattwthompson in #370
set weights_only=False to ensure compatibility with torch>2.6 by @NiklasTR in #375
Update Amber force fields with latest versions from AmberTools 24 by @epretti in #368
Pin numpy <2.3 to fix issue with numpy.compat missing by @mikemhenry in #385
Fixes and improvements for CHARMM force fields by @epretti in #386
[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #388
Update README to reflect default SMIRNOFF force field by @mattwthompson in #389
adjust ci matrix by @mikemhenry in #394
run espaloma tests by @mikemhenry in #392
Fix espaloma model download race conditions by @epretti in #398
Remove DummySystemGenerator by @epretti in #397
Fixes for issues and assorted cleanups to generators by @epretti in #391
Import DGL to avoid race condition writing configuration file by @epretti in #400
Release 0.15.0 by @mikemhenry in #401

New Contributors

@epretti made their first contribution in #371
@NiklasTR made their first contribution in #375

Full Changelog: 0.14.2...0.15.0

0.14.2 Compatibility Release

2025-03-05T23:01:17Z

What's new?

This release enables compatibility with Interchange version 0.4.2 by better processing CMMotionRemover if present in one of the Systems that is used internally to generate residue templates. The behavior of the removeCMMotion argument to OpenMM's ForceField.createSystem if containing these residue templates is unchanged.

See this pull request and issue for more technical details:
#367
#365

Breaking API Changes?

None!

List of Pull Requests in Release

run latest version of openmm in CI by @mikemhenry in #345
[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #349
Bump mamba-org/setup-micromamba from 1 to 2 by @dependabot in #348
Bump codecov/codecov-action from 4 to 5 by @dependabot in #353
Downpin away from openff-interchange 0.4.2 in CI by @j-wags in #366
Test new ambertools 24 build by @mikemhenry in #361
Remove CMMRemover (if present) in SMIRNOFFTemplateGenerator by @j-wags in #367

Full Changelog: 0.14.1...0.14.2

0.14.1 Bring back GAFFTemplateGenerator for OpenMM >=7.6.0

2024-07-24T22:21:20Z

0.14.1 Bring back GAFFTemplateGenerator for OpenMM >=7.6.0

This release brings back GAFF force feild support for all versions of OpenMM previously supported.
Additionally, we now use the output of parmchk2 for all GAFF parameters.
Previously we used gaff.dat + parmchk2 output to generate forcefield parameters.
Functionally this doesn't change the end user experience but means we do not need to create new forcefield XML files for newer GAFF versions and now support whatever GAFF versions that parmchk2 supports for the installed AmberTools version.

Deprecation Notice

The XML files in openmmforcefields/ffxml/amber/gaff/ffxml may be removed in a future release.

0.14.0 Enable GAFF support with OpenMM 8.1.2

2024-07-19T17:49:42Z

GAFF now works with OpenMM 8.1.2

A release will follow soon that enables GAFF support on older OpenMM releases.

What's Changed

[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #340
re-enable gaff by @mikemhenry in #334

New Contributors

@pre-commit-ci made their first contribution in #340

Full Changelog: 0.13.0...0.14.0

0.13.0 Temporarily remove GAFFTemplateGenerator

2024-05-03T20:51:20Z

0.13.0 Temporarily remove GAFFTemplateGenerator

This release temporarily removes GAFFTemplateGenerator because of packaging incompatibilities with
AmberTools 23. This functionality is planned to be re-introduced in 0.14.0.

This release is expected to work with Python 3.10-3.12.

Other changes include

The default force field of SystemGenerator was updated from openff-1.0.0 (code name Parsley) to
openff-2.0.0 (code name Sage).

What's Changed

Merge dependabot changes by @mattwthompson in #307
Update SMIRNOFF/OpenFF docs/examples by @mattwthompson in #305
fix badges + readme updates by @mikemhenry in #309
feat: Improve handling of NB 1-4 scaling factors by @LilDojd in #318
Update partial charge assignment docs by @mattwthompson in #313
Specify major version of checkout action by @mattwthompson in #314
Do not generate conformers that will not be used by @mattwthompson in #315
Temporarily remove GAFF because of parmchk2 issues by @mattwthompson in #329
Add correct cutoffs to SMIRNOFF example by @mattwthompson in #324
Bump codecov/codecov-action from 3 to 4 by @dependabot in #322
Add uniform, automated linting by @mattwthompson in #319
Remove code paths that use old OpenFF Toolkit API by @mattwthompson in #323
linted all files by @mikemhenry in #332
make a new excpetion for dropping gaff support by @mikemhenry in #333

New Contributors

@LilDojd made their first contribution in #318

Full Changelog: 0.12.0...0.13.0

0.12.0 Release

2023-10-12T22:22:49Z

What's Changed

Improvements

Convert all amber ions (see openmm/openmm#3663 for more detail) one-to-one using Amber ion frcmod files (from AmberTools 22) into OpenMM xml files with the same names and the same contents. by @mattwthompson & @aizvorski in #242 & #239
SystemGenerator should only add barostat if system is periodic. Solves #252 by @jchodera in #253
Fix OPC3 bond length. In the Amber implementation of the OPC3 water model at ffxml/amber/opc3.xml, the H-O bond length was too large by a factor of 10. by @mattwthompson in #273
raise ForceException if a custom force is found. by @mattwthompson in #292
Allow an offxml string to be used as a small molecule force field for the SystemGenerator and SMIRNOFFTemplateGenerator for example:

"Try and load a OFFXML string into a system generator object"
from openmmforcefields.generators import SystemGenerator
from openff.toolkit.typing.engines.smirnoff import ForceField
from openff.toolkit.topology import Molecule
import openmm

# load the ff
ff = ForceField("openff-2.0.0.offxml")
# create a system generator
system_gen = SystemGenerator(
    forcefields=['amber/ff14SB.xml', 'amber/tip3p_standard.xml'],
    small_molecule_forcefield=ff.to_string()
)
mol = Molecule.from_smiles("CC")
system = system_gen.create_system(topology=mol.to_topology().to_openmm(), molecules=mol)
with open("system.xml", "w") as output:
    output.write(openmm.XmlSerializer.serialize(system))

by @jthorton in #288

Support system and template generator for Espaloma 0.3.* (espaloma 0.2.* is no longer supported) by @ijpulidos in #293

CI

Bump codecov/codecov-action from 3.1.0 to 3.1.1 by @dependabot in #238
Switch to setup-micromamba by @mattwthompson in #274
Scattered fixes to get CI running by @mattwthompson in #290

Docs

Update docstrings, run in CI by @mattwthompson in #240

New Contributors

@jthorton made their first contribution in #288

Full Changelog: 0.11.2...0.12.0

0.11.2 Bugfix Release (fix new openff toolkit support)

2022-09-22T19:35:13Z

Quick Look

@mikemhenry bungled the support of the new OpenFF Toolkit. This release fixes that.

What's Changed

add back in openeye toolkit by @mikemhenry in #226
Tweak CI: Switch to Micromamba, pin to supported OpenFF Toolkit versions by @mattwthompson in #232
Bump codecov/codecov-action from 2.1.0 to 3.1.0 by @dependabot in #197
Bump actions/checkout from 2 to 3.0.2 by @dependabot in #196
Fix toolkit tests by @mikemhenry in #227
make sure we don't install the newest toolkit by mistake by @mikemhenry in #237

Full Changelog: 0.11.1...0.11.2

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

2022-08-08T16:11:43Z

Quick Look

This bug fix release mostly fixes regressions when introduced during development of 0.11.1, hence many of these bugs never made it into a release.
The main highlight is we now support the new openff-toolkit 0.11 and have backwards compatible support for older versions.
See changelog below for more details.

What's Changed

Remove espaloma debug line by @mikemhenry in #201
Remove debug prints. by @ijpulidos in #198
Fix CI by @mikemhenry in #202
Fix accidental elimination of torsions after 0.11.0 release by @jchodera in #208
Fix #210: gaff atom type name is now correctly passed by @jchodera in #212
Fix #211 : Use basename instead of full path for cache database table names by @jchodera in #213
Update for upcoming OpenFF Toolkit API breaks by @mattwthompson in #191
Remove oe license check by @mikemhenry in #220
Fix #214: Leave temp dir before raising exceptions by @rosemary-cresset in #218
Fix #216: Remove % sign from parmchk2 command by @rosemary-cresset in #217
Fix #215: Copy gaff dat file to temp dir by @rosemary-cresset in #219

New Contributors

@ijpulidos made their first contribution in #198
@mattwthompson made their first contribution in #191
@rosemary-cresset made their first contribution in #218

Full Changelog: 0.11.0...0.11.1

0.11.0 Experimental support for espaloma for small molecule parameter generation

2022-04-11T01:09:53Z

This release adds experimental support for generating small molecule parameters with the graph convolutional model espaloma, which must be installed separately to use this capability. This feature is documented in the README.

Bugfixes:

Some fixes to GLYCAM support (#180)