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choderalab / protons

OpenMM testbed for constant-pH methodologies.
http://protons.readthedocs.io/
MIT License
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Clean and expand calibration system set up #125

Closed bas-rustenburg closed 6 years ago

bas-rustenburg commented 6 years ago

These are some minor changes to the functions to set up calibration systems. It adds tests for the function that previously was not being tested. It also adds a feature for setting the box size, which previously was hard-coded. This should make it easier to study the effect of the box size.

codecov-io commented 6 years ago

Codecov Report

Merging #125 into master will decrease coverage by 0.24%. The diff coverage is 23.52%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #125      +/-   ##
==========================================
- Coverage   59.83%   59.58%   -0.25%     
==========================================
  Files          36       36              
  Lines        5086     5134      +48     
==========================================
+ Hits         3043     3059      +16     
- Misses       2043     2075      +32
Impacted Files Coverage Δ
protons/app/ligands.py 1.75% <0%> (-0.02%) :arrow_down:
protons/tests/test_ligands.py 43.9% <40%> (-3.02%) :arrow_down:

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