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Use numpy 2 in CI testing. Drop python 3.9, add python 3.13 to testing, remove openbabel from enviroment-dev.yml - #1252

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chrisjonesBSU merged 11 commits into
mosdef-hub:mainfrom
chrisjonesBSU:numpy2
Jun 30, 2025
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Use numpy 2 in CI testing. Drop python 3.9, add python 3.13 to testing, remove openbabel from enviroment-dev.yml#1252
chrisjonesBSU merged 11 commits into
mosdef-hub:mainfrom
chrisjonesBSU:numpy2

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@chrisjonesBSU

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PR Summary:

This pins the numpy version used in the environment.yml files to >=2.0 and <2.3.
There are breaking changes in some upstream packages in 2.3 (ParmEd/ParmEd#1406)

There were a couple syntax changes needed in some unit tests. Tests with numpy 2 are passing in gmso as well, so I'll start a PR there. I'll check in foyer and ffutils next.

PR Checklist


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

@CalCraven

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I don't think the RDKIT pin would be necessary, but something to keep an eye on. 'rdkit<2025.3.3'.
Seems like maybe a pypi issue.

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codecov Bot commented Jun 26, 2025

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 85.96%. Comparing base (6758a4f) to head (ea7a20d).
⚠️ Report is 54 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1252      +/-   ##
==========================================
- Coverage   85.98%   85.96%   -0.03%     
==========================================
  Files          53       53              
  Lines        4860     4860              
==========================================
- Hits         4179     4178       -1     
- Misses        681      682       +1     

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@chrisjonesBSU chrisjonesBSU changed the title Use numpy 2 in CI testing Use numpy 2 in CI testing. Drop python 3.9, add python 3.13 to testing, remove openbabel from enviroment-dev.yml Jun 26, 2025
@chrisjonesBSU

chrisjonesBSU commented Jun 26, 2025

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Openbabel's progress to supporting 3.13 seems to be stalled at the moment, so I think we can remove it from the environment-dev.yml file, as it is the only barrier to supporting python 3.13. openbabel isn't a dependency of mBuild's conda-forge package anyway. I added a task to the CI that installs openbabel for python versions != 3.13, so the relevant methods are still getting tested here. GMSO and foyer don't use openbabel.

Comment thread mbuild/utils/io.py
@chrisjonesBSU
chrisjonesBSU merged commit a564c66 into mosdef-hub:main Jun 30, 2025
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chrisjonesBSU deleted the numpy2 branch June 30, 2025 15:56
@chrisjonesBSU chrisjonesBSU mentioned this pull request Jul 25, 2025
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