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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

Add basic getter get_totqm() in Tre class #297

Closed LaurianeJD closed 1 year ago

LaurianeJD commented 1 year ago

Description

The function get_totqm() was added in the Tre class to get the total QM energy from the tre trajectories.

codecov[bot] commented 1 year ago

Codecov Report

Merging #297 (d9bb0bf) into main (a21ab63) will decrease coverage by 0.00%. The diff coverage is 33.33%.

@@            Coverage Diff             @@
##             main     #297      +/-   ##
==========================================
- Coverage   54.38%   54.38%   -0.01%     
==========================================
  Files          93       93              
  Lines       14355    14358       +3     
==========================================
+ Hits         7807     7808       +1     
- Misses       6548     6550       +2
Flag Coverage Δ
unittests 54.38% <33.33%> (-0.01%) :arrow_down:

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Impacted Files Coverage Δ
pygromos/files/trajectory/tre.py 47.61% <33.33%> (-0.30%) :arrow_down:

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pultar commented 1 year ago

there was a problem with pre-commit, new PR at: #298