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Add custom force module and otf helper functions; remove xyz logs #152

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merged 22 commits into from
Feb 27, 2020

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@jonpvandermause jonpvandermause commented Feb 26, 2020

Closes #151 by giving users the option to give the OTF trainer a custom force module.

Closes #153 by adding velocity initialization helper functions to md.py and supercell construction helper functions to util.py.

Because of the various issues with the .xyz logs described in #127, these output files have been removed for now.

@jonpvandermause jonpvandermause changed the title Feature/jon/custom force module Add custom force module and otf helper functions; remove xyz logs Feb 26, 2020
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Codecov Report

❗ No coverage uploaded for pull request base (master@f396026). Click here to learn what that means.
The diff coverage is 42.1%.

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@@            Coverage Diff            @@
##             master     #152   +/-   ##
=========================================
  Coverage          ?   58.36%           
=========================================
  Files             ?       31           
  Lines             ?     4813           
  Branches          ?        0           
=========================================
  Hits              ?     2809           
  Misses            ?     2004           
  Partials          ?        0
Impacted Files Coverage Δ
flare/output.py 86.72% <100%> (ø)
flare/md.py 100% <100%> (ø)
flare/otf.py 93.79% <66.66%> (ø)
flare/util.py 65.21% <8.51%> (ø)

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@jonpvandermause jonpvandermause merged commit 68ee297 into master Feb 27, 2020
@stevetorr stevetorr deleted the feature/jon/custom-force-module branch February 27, 2020 00:35
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