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

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merged 13 commits into from
Jun 26, 2024

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chrisjonesBSU
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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


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

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

@chrisjonesBSU
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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
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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: mosdef-hub/gmso#828

@daico007
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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
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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
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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.

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LGTM! We can probably propagate this to mbuild and gmso too

@daico007 daico007 merged commit fdd7dcf into mosdef-hub:main Jun 26, 2024
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@chrisjonesBSU chrisjonesBSU deleted the update-testing branch June 26, 2024 17:03
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2 participants