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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

avoid collinear ref point selection #58

Closed psi-rking closed 3 years ago

psi-rking commented 3 years ago

points. Fixes h2o dimers auto case, with otherwise has a bond angle within a torsion go to 180 degrees.

codecov[bot] commented 3 years ago

Codecov Report

Merging #58 (33a60f3) into master (759df48) will increase coverage by 0.00%. The diff coverage is 88.23%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master      #58   +/-   ##
=======================================
  Coverage   81.63%   81.64%           
=======================================
  Files          35       35           
  Lines        6405     6412    +7     
=======================================
+ Hits         5229     5235    +6     
- Misses       1176     1177    +1
Impacted Files Coverage Δ
optking/v3d.py 77.08% <81.81%> (-0.62%) :arrow_down:
optking/addIntcos.py 76.90% <100.00%> (+0.23%) :arrow_up:
optking/optparams.py 66.57% <100.00%> (+0.09%) :arrow_up:

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