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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
20 stars 14 forks source link

Fixes freezing interfragment coordinates and fixes test #65

Closed AlexHeide closed 3 years ago

AlexHeide commented 3 years ago
codecov[bot] commented 3 years ago

Codecov Report

Merging #65 (8c5aaa5) into master (67cf47d) will decrease coverage by 0.03%. The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #65      +/-   ##
==========================================
- Coverage   84.03%   84.00%   -0.04%     
==========================================
  Files          34       34              
  Lines        6284     6283       -1     
==========================================
- Hits         5281     5278       -3     
- Misses       1003     1005       +2
Impacted Files Coverage Δ
optking/dimerfrag.py 87.58% <0.00%> (-0.02%) :arrow_down:
optking/IRCfollowing.py 95.48% <0.00%> (-1.13%) :arrow_down:

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