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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I don't think the RDKIT pin would be necessary, but something to keep an eye on. 'rdkit<2025.3.3'. |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1252 +/- ##
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- Coverage 85.98% 85.96% -0.03%
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Files 53 53
Lines 4860 4860
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- Hits 4179 4178 -1
- Misses 681 682 +1 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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enviroment-dev.yml
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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. |
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.
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