foyer

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**This a thread where users/developers can post overall goals/features they would like to be supported in a second stable version of Foyer.** As it is currently, Foyer has been somewhat...

CalCraven

Missing atom types opls_798 <--> opls_899

1

Hi! I noticed quite a huge gap in your [OPLS-AA xml data file](https://github.com/mosdef-hub/foyer/blob/main/foyer/forcefields/xml/oplsaa.xml) : atom types from `opls_798` to `opls_899` inclusively are missing. Consequently, all other relevant info is missing...

iGulitch

Replace `pkg_resources` with `importlib` and add python 3.13 to test suite.

4

### PR Summary: I'm trying to fix some of the deprecation errors we're getting in the mosdef packages. One of them is coming from foyer with the use of `pkg_resources`....

chrisjonesBSU

Hello! The code : ``` mol = mbuild.load('.pdb') ff = foyer.Forcefield(name = 'oplsaa') mol_ff = ff.apply(mol) ``` gives : ``` Exception: Parameters have not been assigned to all bonds. Total...

iGulitch

updates: - [github.com/astral-sh/ruff-pre-commit: v0.6.8 → v0.7.1](https://github.com/astral-sh/ruff-pre-commit/compare/v0.6.8...v0.7.1) - [github.com/pre-commit/pre-commit-hooks: v4.6.0 → v5.0.0](https://github.com/pre-commit/pre-commit-hooks/compare/v4.6.0...v5.0.0)

pre-commit-ci[bot]

Hello! I noticed that the [xml file](https://github.com/mosdef-hub/foyer/blob/main/foyer/forcefields/xml/oplsaa.xml), which is [AFAIK] ported from [Gromacs](https://github.com/gromacs/gromacs/blob/main/share/top/oplsaa.ff/ffnonbonded.itp) , is significantly outdated as long as the [Gromacs](https://github.com/gromacs/gromacs/blob/main/share/top/oplsaa.ff/ffnonbonded.itp) file itself also. I noticed significant differences between...

iGulitch

**Describe the behavior you would like added to Foyer** When Foyer can't find an atom type in `*.xml` file for an atom during the FF application to a molecule, it...

iGulitch