MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Add cube guess test #434

Closed Gabrielgerez closed 1 year ago

Gabrielgerez commented 1 year ago

also add a line which reduces clutter

codecov[bot] commented 1 year ago

Codecov Report

Base: 68.38% // Head: 69.12% // Increases project coverage by +0.74% :tada:

Coverage data is based on head (72551ae) compared to base (8ea147a). Patch has no changes to coverable lines.

:exclamation: Current head 72551ae differs from pull request most recent head 46c757c. Consider uploading reports for the commit 46c757c to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #434 +/- ## ========================================== + Coverage 68.38% 69.12% +0.74% ========================================== Files 183 183 Lines 15483 15483 ========================================== + Hits 10588 10703 +115 + Misses 4895 4780 -115 ``` | [Impacted Files](https://codecov.io/gh/MRChemSoft/mrchem/pull/434?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | Coverage Δ | | |---|---|---| | [src/driver.cpp](https://codecov.io/gh/MRChemSoft/mrchem/pull/434/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2RyaXZlci5jcHA=) | `71.22% <0.00%> (+0.28%)` | :arrow_up: | | [src/initial\_guess/cube.cpp](https://codecov.io/gh/MRChemSoft/mrchem/pull/434/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2luaXRpYWxfZ3Vlc3MvY3ViZS5jcHA=) | `96.05% <0.00%> (+96.05%)` | :arrow_up: | | [src/analyticfunctions/CUBEfunction.cpp](https://codecov.io/gh/MRChemSoft/mrchem/pull/434/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2FuYWx5dGljZnVuY3Rpb25zL0NVQkVmdW5jdGlvbi5jcHA=) | `100.00% <0.00%> (+100.00%)` | :arrow_up: | 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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Gabrielgerez commented 1 year ago

Looks good to me. But do we need to have the cube_vectors/CUBE_p_vector.json in the Git repository? Isn't it enough that the cube files are there?

Yeah it should be created when running ctest, so no need for it, let me remove it and push the changes