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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Various fixes #70

Closed xiaoruiDong closed 9 months ago

xiaoruiDong commented 9 months ago

This PR includes a few fixes to different aspects:

  1. Use mambabuild when building packages with GitHub Action Workflows
  2. Create a Make file for short commands
  3. Fix a few things related to xyz2mol implementation in RDMC. Unit tests are also added and updated
  4. Find GetAtoms is way slower than iterate throw atom indexes. Add a temporary replacement of GetAtoms
  5. Add a few unit tests to ones that are not previously covered
  6. Fixes gaussian input writer