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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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bug fix dft energy printouts #483

Closed gitpeterwind closed 4 months ago

gitpeterwind commented 4 months ago

DFT energy was not summed cleanly in the omp loop.

stigrj commented 4 months ago

Not sure what to do with the failing macos build, though

codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 68.66%. Comparing base (1e7ea8e) to head (df39ee2). Report is 2 commits behind head on master.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #483 +/- ## ======================================= Coverage 68.66% 68.66% ======================================= Files 194 194 Lines 15285 15287 +2 ======================================= + Hits 10495 10497 +2 Misses 4790 4790 ```

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stigrj commented 4 months ago

Includes temporary fix for failing macos-latest pipeline, see https://github.com/conda-incubator/setup-miniconda/issues/344