cmelab / planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.
GNU General Public License v3.0
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Added a function in Pack to stack compounds and build a single layer #92

Closed chemicalfiend closed 2 years ago

chemicalfiend commented 2 years ago

This stack function helps initialize a system where a bunch of chains are stacked in a single layer, one on top of the other at a given separation.

codecov[bot] commented 2 years ago

Codecov Report

Merging #92 (6f32629) into master (d3cb512) will decrease coverage by 0.36%. The diff coverage is 93.33%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #92      +/-   ##
==========================================
- Coverage   98.44%   98.07%   -0.37%     
==========================================
  Files           6        6              
  Lines         193      208      +15     
==========================================
+ Hits          190      204      +14     
- Misses          3        4       +1     
Impacted Files Coverage Δ
planckton/init.py 98.83% <93.33%> (-1.17%) :arrow_down:
chemicalfiend commented 2 years ago

Made the changs requested.

jennyfothergill commented 2 years ago

@chrisjonesBSU pre-commit will make the changes if you have it installed

https://pre-commit.com/#install