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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

XYZ bug fix #234

Closed MTLehner closed 2 years ago

MTLehner commented 2 years ago

Description

XYZ format was not followed. XYZ only allows for one line of comment. This is now fixed and this PR is ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #234 (fa8b981) into release3 (f72f057) will decrease coverage by 0.00%. The diff coverage is 100.00%.

Impacted file tree graph

@@             Coverage Diff              @@
##           release3     #234      +/-   ##
============================================
- Coverage     52.14%   52.14%   -0.01%     
============================================
  Files            94       94              
  Lines         13051    13050       -1     
============================================
- Hits           6806     6805       -1     
  Misses         6245     6245
Flag Coverage Δ
unittests 52.14% <100.00%> (-0.01%) :arrow_down:

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Impacted Files Coverage Δ
pygromos/files/coord/cnf.py 45.29% <100.00%> (-0.11%) :arrow_down:

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