codecov[bot]
commented
1 year ago Codecov Report
Merging #87 (4af96c9) into master (897218d) will increase coverage by
0.04%. The diff coverage is100.00%.
@@ Coverage Diff @@
## master #87 +/- ##
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+ Coverage 99.37% 99.42% +0.04%
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Files 11 11
Lines 160 173 +13
Branches 19 21 +2
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+ Hits 159 172 +13
Misses 1 1 | Flag | Coverage Δ | |
|---|---|---|
| unittests | 99.42% <100.00%> (+0.04%) |
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| Impacted Files | Coverage Δ | |
|---|---|---|
| src/alchemtest/amber/__init__.py | 100.00% <100.00%> (ø) |
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| src/alchemtest/amber/access.py | 100.00% <100.00%> (ø) |
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| src/alchemtest/gmx/__init__.py | 100.00% <100.00%> (ø) |
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| src/alchemtest/gmx/access.py | 100.00% <100.00%> (ø) |
Added an Amber gaussian quadrature testset with simulations on TYK2 system and a gromacs testset of ethanol dehydration energy @orbeckst @xiki-tempula The gaussian quadrature method is commonly used with Amber simulations and I didn't have much experience using it with multi-lambda in gromacs, please kindly check the lambda points for the gmx/ethanol/ is okay. Thanks!