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rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
https://rinikerlab.github.io/PyGromosTools/
MIT License
16 stars 14 forks source link

Update free_energy_calculation.py #304

Closed RiesBen closed 1 year ago

RiesBen commented 1 year ago

fixing broken typings in the free energy module

codecov[bot] commented 1 year ago

Codecov Report

Merging #304 (b4a575a) into main (22d7f31) will decrease coverage by 0.00%. The diff coverage is 80.00%.

@@            Coverage Diff             @@
##             main     #304      +/-   ##
==========================================
- Coverage   54.60%   54.59%   -0.01%     
==========================================
  Files          93       93              
  Lines       14372    14372              
==========================================
- Hits         7848     7847       -1     
- Misses       6524     6525       +1
Flag Coverage Δ
unittests 54.59% <80.00%> (-0.01%) :arrow_down:

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Impacted Files Coverage Δ
pygromos/analysis/free_energy_calculation.py 67.28% <80.00%> (ø)
...n_free_energy_calculation/solvation_free_energy.py 50.29% <0.00%> (-0.30%) :arrow_down:

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RiesBen commented 1 year ago

@MTLehner @pultar @greglandrum @sriniker Hi, could someone please accept this PR :) It should fix the issue of the CI on main and will stop it from sending me a mail every day. No content was added by just shifted some dependencies and types.

MTLehner commented 1 year ago

@RiesBen Nice fix. Thank you