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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Linear response with solvent #471

Closed robertodr closed 9 months ago

robertodr commented 9 months ago

Rehash of #456

codecov[bot] commented 9 months ago

Codecov Report

Attention: 5 lines in your changes are missing coverage. Please review.

Comparison is base (887a887) 69.25% compared to head (2a828ae) 69.90%.

Files Patch % Lines
src/environment/SCRF.cpp 80.95% 4 Missing :warning:
src/environment/StepFunction.h 0.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #471 +/- ## ========================================== + Coverage 69.25% 69.90% +0.65% ========================================== Files 181 186 +5 Lines 14977 15025 +48 ========================================== + Hits 10372 10503 +131 + Misses 4605 4522 -83 ```

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robertodr commented 9 months ago

After fixing a bug with handling of default radii (I opened a separate PR with just that fix) everything, nonequilibrium solvation included, seems to run smoothly and match up with GTO results from G16. I need to add a couple of tests and then it's good to go.