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Feat/rdf excludebonded #4

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merged 21 commits into from
Apr 16, 2021

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jennyfothergill
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codecov bot commented Apr 13, 2021

Codecov Report

Merging #4 (a29b54d) into master (c731a24) will not change coverage.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff            @@
##            master        #4   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files            2         3    +1     
  Lines           38        76   +38     
=========================================
+ Hits            38        76   +38     
Impacted Files Coverage Δ
cmeutils/__init__.py 100.00% <100.00%> (ø)
cmeutils/gsd_utils.py 100.00% <100.00%> (ø)
cmeutils/structure.py 100.00% <100.00%> (ø)

@chrisjonesBSU
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chrisjonesBSU commented Apr 13, 2021

TLDR, what do you think about moving rdf_from_gsd() to a structure.py file that uses the needed functions from importing gsd_utils?

So back when this PR was first made, I made an issue talking about how to organize the repo. I think that gsd_utils.py should focus strictly on gsd related functions as much as possible, like finding positions or certain atom types, or creating molecule clusters by index, etc.

Then we have a file like structure.py which contains functions used to calcualte RDFs, structure factors, etc.. Then, maybe a dynamics.py which contains functions used to calculate mean square displacements, radius of gyration, etc..

@jennyfothergill
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TLDR, what do you think about moving rdf_from_gsd() to a structure.py file that uses the needed functions from importing gsd_utils?
@chrisjonesBSU I like this idea :)

@jennyfothergill jennyfothergill merged commit 814e971 into cmelab:master Apr 16, 2021
@jennyfothergill jennyfothergill deleted the feat/rdf-excludebonded branch April 16, 2021 19:30
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2 participants