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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

Solv free energy #231

Closed MTLehner closed 2 years ago

MTLehner commented 2 years ago

Description

Small reworks and bug fixes of solv free energy approach

codecov[bot] commented 2 years ago

Codecov Report

Merging #231 (2503d83) into release3 (f72f057) will decrease coverage by 0.02%. The diff coverage is 45.00%.

Impacted file tree graph

@@             Coverage Diff              @@
##           release3     #231      +/-   ##
============================================
- Coverage     52.14%   52.12%   -0.03%     
============================================
  Files            94       94              
  Lines         13051    13066      +15     
============================================
+ Hits           6806     6811       +5     
- Misses         6245     6255      +10
Flag Coverage Δ
unittests 52.12% <45.00%> (-0.03%) :arrow_down:

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Impacted Files Coverage Δ
...ns/approaches/hvap_calculation/hvap_calculation.py 0.00% <0.00%> (ø)
...n_free_energy_calculation/solvation_free_energy.py 54.24% <53.33%> (-0.28%) :arrow_down:
.../simulations/hpc_queuing/submission_systems/lsf.py 43.63% <100.00%> (ø)

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