mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
117 stars 75 forks source link

add python 3.12 and macOS-13 to test matrix #571

Closed chrisjonesBSU closed 2 weeks ago

chrisjonesBSU commented 3 weeks ago

PR Summary:

mBuild and GMSO have started testing with python 3.12 and both versions of MacOS, we should do that here as well.

PR Checklist


chrisjonesBSU commented 3 weeks ago

The 3.12 tests won't pass until we change the gmso feedstock to pull 3.12

chrisjonesBSU commented 3 weeks ago

The failing test is caused because mdtraj is not reading or adding the bonds from the ethane_customtype.pdb we are using in test_from_mbuild_customtype.

The behavior is different between mdtraj 1.9.9 and mdtraj 1.10, but I don't think it's a general bug related to reading bonds from pdb files. If I use the ch3.pdb we have in mbuild's library, both versions of mdtraj read the bonds as expected.

Using mdtraj 1.9.9:

>>> import mdtraj as md
>>> ethane = md.load("ethane_customtype.pdb")
>>> ethane.top.n_bonds
7
>>>

Using mdtraj 1.10.0:

>>> import mdtraj as md
>>> ethane = md.load("ethane_customtype.pdb")
>>> ethane.top.n_bonds
0
>>>
chrisjonesBSU commented 3 weeks ago

Some tests are failing if they use the latest gmso, which has a bug where hoomd needs to be imported for anything using gmso.external

Fix is here: https://github.com/mosdef-hub/gmso/pull/828

daico007 commented 3 weeks ago

I feel the amount of CI tests are running out of hand. I gonna reduce the tests matrix down a bit (only do python versions tests on linux and platforms tests on the latest python version).

chrisjonesBSU commented 3 weeks ago

I feel the amount of CI tests are running out of hand. I gonna reduce the tests matrix down a bit (only do python versions tests on linux and platforms tests on the latest python version).

That's a good idea!

chrisjonesBSU commented 2 weeks ago

I feel the amount of CI tests are running out of hand. I gonna reduce the tests matrix down a bit (only do python versions tests on linux and platforms tests on the latest python version).

This should be implemented now.