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Nlk36701 patch 1 - #28
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Updated the installation step to include test dependencies.
Not required to run ConcordantModes package, but it is required to run the symmetry tests. The test suite really needs to be updated to reflect this and skip tests when packages aren't detected.
The paths for reference data need to be included.
Updated MANIFEST.in to include additional files and directories for packaging.
Updated checkout action version and adjusted working directory for tests.
There is some change how transf_disp is generating the data. It no longer matches the reference.
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Pull request overview
This PR adds a GitHub Actions CI workflow to automate testing across Python 3.9-3.13 and makes necessary packaging modifications in preparation for conda-forge distribution. The changes include setting up build infrastructure (pyproject.toml), updating packaging configurations, and adding a new test file.
- Introduces automated CI testing with GitHub Actions across multiple Python versions
- Updates packaging configuration to properly include test data and dependencies
- Fixes versioneer configuration path formatting in setup.cfg
Reviewed changes
Copilot reviewed 5 out of 7 changed files in this pull request and generated 4 comments.
Show a summary per file
| File | Description |
|---|---|
| .github/workflows/workflow.yml | Adds CI workflow with pytest execution across Python 3.9-3.13 |
| pyproject.toml | Creates build system configuration with setuptools backend |
| setup.py | Adds package_data configuration to include test files and reference data |
| setup.cfg | Removes spaces from versionfile paths for versioneer compatibility |
| MANIFEST.in | Comprehensive rewrite to explicitly include source, tests, and exclude temporary files |
| concordantmodes/tests/_test_transf_disp.py | Adds new test for transformation displacement functionality |
| concordantmodes/tests/init.py | Initializes tests package (empty file) |
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Needless pain and suffering
Added a symlink for ref_data and updated pytest command.
AlexHeide
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AlexHeide
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Glad to see tests coming in - these look generally good. A few integration tests (does everything work together) would be helpful I think - for instance the methanol, h2o examples just in test form.
| strategy: | ||
| matrix: | ||
| cfg: | ||
| - conda-env: base |
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Don't bother with 3.9 and 3.10. conda-forge build system has already dropped 3.9 support iirc.
I would add 3.14.
3.14 has some fairly significant changes (GIL). Psi4 and MolSSI are working on getting everything working with 3.14 rn.
Confirm this test fails for numpy 2.1x and above
Added a CI GH workflow and made the necessary modifications. One step closer getting this ready for conda-forge.