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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Unspaghettify CUBEparser.py #432

Closed Gabrielgerez closed 1 year ago

Gabrielgerez commented 1 year ago

Small refactoring of CUBEparser.py. Using loops instead of explicit repeated lines.

codecov[bot] commented 1 year ago

Codecov Report

Base: 68.40% // Head: 68.38% // Decreases project coverage by -0.02% :warning:

Coverage data is based on head (249ff05) compared to base (93dbfeb). Patch coverage: 0.00% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #432 +/- ## ========================================== - Coverage 68.40% 68.38% -0.03% ========================================== Files 183 183 Lines 15478 15483 +5 ========================================== Hits 10588 10588 - Misses 4890 4895 +5 ``` | [Impacted Files](https://codecov.io/gh/MRChemSoft/mrchem/pull/432?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | Coverage Δ | | |---|---|---| | [src/analyticfunctions/CUBEfunction.cpp](https://codecov.io/gh/MRChemSoft/mrchem/pull/432/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2FuYWx5dGljZnVuY3Rpb25zL0NVQkVmdW5jdGlvbi5jcHA=) | `0.00% <0.00%> (ø)` | | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft)

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robertodr commented 1 year ago

Also, you should run black (for formatting) and isort (for reordering imports) in the Python files that are modified in this PR.

Gabrielgerez commented 1 year ago

Looks good. Do we already have a test for a calculation starting from a cube guess? If not, I suggest to add it, but in a separate PR.

that was the plan :)