tbereau / auto_martini

Automatic MARTINI parametrization of small organic molecules
GNU General Public License v2.0
59 stars 22 forks source link

v0.2.0 #33

Closed anabiman closed 1 year ago

anabiman commented 2 years ago

Main changes in this release:

See CHANGELOG for complete list of changes.

codecov-commenter commented 2 years ago

Codecov Report

Merging #33 (9e95316) into main (3a1ac8f) will decrease coverage by 76.61%. The diff coverage is 0.00%.

@@            Coverage Diff             @@
##             main     #33       +/-   ##
==========================================
- Coverage   76.61%   0.00%   -76.62%     
==========================================
  Files           9       9               
  Lines        1082    1066       -16     
  Branches        0     296      +296     
==========================================
- Hits          829       0      -829     
- Misses        253    1066      +813     
Flag Coverage Δ
unittests 0.00% <0.00%> (-76.62%) :arrow_down:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
auto_martini/__init__.py 0.00% <0.00%> (ø)
auto_martini/__main__.py 0.00% <0.00%> (ø)
auto_martini/_version.py 0.00% <0.00%> (ø)
auto_martini/common.py 0.00% <0.00%> (ø)
auto_martini/optimization.py 0.00% <0.00%> (ø)
auto_martini/output.py 0.00% <0.00%> (ø)
auto_martini/sanifix4.py 0.00% <0.00%> (ø)
auto_martini/solver.py 0.00% <0.00%> (ø)
auto_martini/topology.py 0.00% <0.00%> (ø)
... and 6 more

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