MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Linear response with solvent #470

Closed robertodr closed 9 months ago

robertodr commented 9 months ago

Rehash of #456

codecov[bot] commented 9 months ago

Codecov Report

Attention: 29 lines in your changes are missing coverage. Please review.

Comparison is base (f0d0560) 69.25% compared to head (fb70005) 69.11%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #470 +/- ## ========================================== - Coverage 69.25% 69.11% -0.14% ========================================== Files 179 184 +5 Lines 14975 15025 +50 ========================================== + Hits 10371 10385 +14 - Misses 4604 4640 +36 ``` | [Files](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | Coverage Δ | | |---|---|---| | [src/environment/Cavity.cpp](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2Vudmlyb25tZW50L0Nhdml0eS5jcHA=) | `86.36% <100.00%> (+9.80%)` | :arrow_up: | | [src/environment/Cavity.h](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2Vudmlyb25tZW50L0Nhdml0eS5o) | `100.00% <100.00%> (ø)` | | | [src/environment/Permittivity.cpp](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2Vudmlyb25tZW50L1Blcm1pdHRpdml0eS5jcHA=) | `100.00% <100.00%> (ø)` | | | [src/environment/Permittivity.h](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL2Vudmlyb25tZW50L1Blcm1pdHRpdml0eS5o) | `100.00% <100.00%> (ø)` | | | [src/qmoperators/two\_electron/FockBuilder.cpp](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9Gb2NrQnVpbGRlci5jcHA=) | `96.93% <100.00%> (-0.04%)` | :arrow_down: | | [src/qmoperators/two\_electron/ReactionPotential.cpp](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9SZWFjdGlvblBvdGVudGlhbC5jcHA=) | `100.00% <100.00%> (ø)` | | | [src/qmoperators/two\_electron/ReactionPotential.h](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9SZWFjdGlvblBvdGVudGlhbC5o) | `66.66% <100.00%> (ø)` | | | [...c/qmoperators/two\_electron/ReactionPotentialD1.cpp](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9SZWFjdGlvblBvdGVudGlhbEQxLmNwcA==) | `100.00% <100.00%> (ø)` | | | [src/qmoperators/two\_electron/ReactionPotentialD1.h](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-c3JjL3Ftb3BlcmF0b3JzL3R3b19lbGVjdHJvbi9SZWFjdGlvblBvdGVudGlhbEQxLmg=) | `100.00% <100.00%> (ø)` | | | [tests/solventeffect/reaction\_operator.cpp](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft#diff-dGVzdHMvc29sdmVudGVmZmVjdC9yZWFjdGlvbl9vcGVyYXRvci5jcHA=) | `100.00% <100.00%> (ø)` | | | ... and [6 more](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft) | | ... and [1 file with indirect coverage changes](https://app.codecov.io/gh/MRChemSoft/mrchem/pull/470/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft)

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