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Nlk36701 patch 1 - #28

Merged

nlk36701 merged 32 commits into

CCQC:masterfrom

nlk36701:nlk36701-patch-1

Dec 6, 2025

Commits on Nov 25, 2025
- Add CI workflow for Python versions 3.9 to 3.13
  nlk36701
  authored
  fd02d7c
- Fix pip install command in workflow
  nlk36701
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  6ab126f
- Add build system configuration to pyproject.toml
  nlk36701
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  8d07886
- Add versioneer to build-system requirements
  nlk36701
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  24005a2
- Fix spacing in versionfile paths in setup.cfg
  nlk36701
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  c7a9caf
- Modify installation step for test dependencies
  nlk36701
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  27eaf90
- Let pytest discover test directory
  nlk36701
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  ef8545b
- Remove --no-deps from pip install command
  nlk36701
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  9ad59ef
- Add step to install MolSym in workflow
  nlk36701
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  0cc26e3
- Update setup.py
  nlk36701
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  96d9eb1
- Create __init__.py
  nlk36701
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  00fe09c
- Enhance MANIFEST.in for better package inclusion
  nlk36701
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  bc96c4f
- Update package_data to include additional test files
  nlk36701
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  655c239
- Upgrade actions/checkout to v5 and modify test path
  nlk36701
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  a6b771e
- python path
  nlk36701
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  4839888
- Add pint package installation to workflow
  nlk36701
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  ebcf9b8
- Hide _test_transf_disp.py
  nlk36701
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  56ee327
- Changed working directory in workflow.yml
  nlk36701
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  e9c0cac
- moved tests, addressed it in workflow.yml
  nlk36701
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  18b233e
- Update workflow.yml
  nlk36701
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  0402c9b
Commits on Nov 26, 2025
- Revert back
  nlk36701
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  35c72b3
- Update pytest command for test directory path
  nlk36701
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  4bda388
- Create symlink for ref_data and modify pytest command
  nlk36701
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  685d360
- Fix indentation in workflow YAML file
  nlk36701
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  f76e30f
- Fix indentation in pytest command in workflow
  nlk36701
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  0c50125
- print values in test_zmat
  nlk36701
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  89ff2a0
- Rename workflow file to CI.yml
  nlk36701
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  c95df72
- fixed zmat test for type error
  nlk36701
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  e008e73
- uncommented lines
  nlk36701
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  93e2e2d
- formatted with black
  nlk36701
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  0344e51
Commits on Dec 4, 2025
- Validate custom indices in test_zmat.py
  nlk36701
  authored
  b859987
- debug pytest failure
  nlk36701
  committed
  92876ac