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Add transform= keyword to cbasis integrals (#178) #179

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merged 4 commits into from
May 2, 2024

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msricher
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@msricher msricher commented Apr 30, 2024

Fixes #178: Add transform argument to all integral methods; make sure to keep arguments in the same order as original code.

I don't see where transform= keyword is tested in the main Gbasis Python code... @leila-pujal are there tests for this?

Once I add tests, it can be merged. I made sure it still runs and passes, at least. I just want to make sure I can replicate any existing tests.

Checklist

  • Write a good description of what the PR does.
  • Add tests for each unit of code added (e.g. function, class)
  • Update documentation
  • Squash commits that can be grouped together
  • Rebase onto master

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🐛 Bug fix
✨ New feature
🔨 Refactoring
📜 Docs

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@leila-pujal
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@msricher, yes it is not obvious to find where the transformation is applied. So the transform is used in base_one.py, base_two_symm.py and base_four_symm.py. Basically it is used when construct_array_lincomb method is called for a specific type of base integral (1, 2 or 4 contractions). I think the functionality is tested for both, higher API functions (for example passing a transfrom to overlap_integral) and for the construct_array_lincomb() methods defined in the different base_*.py modules. Let me know if you still have doubts about this and thanks a lot for working on this.

@msricher msricher marked this pull request as ready for review May 2, 2024 18:28
@leila-pujal leila-pujal self-requested a review May 2, 2024 21:07
@leila-pujal leila-pujal merged commit 7798000 into theochem:master May 2, 2024
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[REQUEST] Make lincint wrapper more flexible
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