Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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Periodic Angle Padding #242

Closed cadeduckworth closed 1 year ago

cadeduckworth commented 1 year ago

close #241

Refs:

codecov[bot] commented 1 year ago

Codecov Report

Merging #242 (adede9a) into develop (ecab235) will not change coverage. The diff coverage is 100.00%.

@@           Coverage Diff            @@
##           develop     #242   +/-   ##
========================================
  Coverage    79.96%   79.96%           
========================================
  Files           13       13           
  Lines         1847     1847           
  Branches       282      282           
========================================
  Hits          1477     1477           
  Misses         280      280           
  Partials        90       90           
Impacted Files Coverage Δ
mdpow/workflows/dihedrals.py 93.22% <100.00%> (ø)

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cadeduckworth commented 1 year ago

We were getting the same results with the older method, so I do not think any tests or testing values need to be changed.

cadeduckworth commented 1 year ago

Below is the gist/notebook showing the implementation of the .copy() method used in individual steps with examples and quick tests:

https://gist.github.com/cadeduckworth/58e687f93a3612cf680c660f3181f13e

EDIT: @orbeckst

cadeduckworth commented 1 year ago

@orbeckst requested changes addressed