MDPOW
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initial dihedrals
- obtain initial dihedral values (starting point) for all solvents for all dihedral atom groups
- add initial values to final figures
Codecov Report
Attention: Patch coverage is 50.00000%
with 1 line
in your changes missing coverage. Please review.
Project coverage is 81.26%. Comparing base (
6449879
) to head (7199026
). Report is 68 commits behind head on develop.
Files with missing lines | Patch % | Lines |
---|---|---|
mdpow/workflows/dihedrals.py | 50.00% | 1 Missing :warning: |
Additional details and impacted files
@@ Coverage Diff @@
## develop #268 +/- ##
===========================================
- Coverage 81.29% 81.26% -0.04%
===========================================
Files 15 15
Lines 1978 1980 +2
Branches 297 297
===========================================
+ Hits 1608 1609 +1
- Misses 278 279 +1
Partials 92 92
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There's no real code in this PR yet so I am going to close.
If you want to take it up again, please feel free to re-open.