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initial dihedrals

Open cadeduckworth opened this issue 1 year ago • 1 comments

  • obtain initial dihedral values (starting point) for all solvents for all dihedral atom groups
  • add initial values to final figures

cadeduckworth avatar Aug 19 '23 07:08 cadeduckworth

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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codecov[bot] avatar Aug 19 '23 07:08 codecov[bot]

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.

orbeckst avatar Oct 14 '24 20:10 orbeckst