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Add custom force module and otf helper functions; remove xyz logs #152
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jonpvandermause
changed the title
Feature/jon/custom force module
Add custom force module and otf helper functions; remove xyz logs
Feb 26, 2020
dmclark17
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Feb 26, 2020
dmclark17
reviewed
Feb 26, 2020
stevetorr
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Feb 26, 2020
stevetorr
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Feb 26, 2020
…mir-group/flare into feature/jon/custom-force-module
stevetorr
reviewed
Feb 26, 2020
Codecov Report
@@ Coverage Diff @@
## master #152 +/- ##
=========================================
Coverage ? 58.36%
=========================================
Files ? 31
Lines ? 4813
Branches ? 0
=========================================
Hits ? 2809
Misses ? 2004
Partials ? 0
Continue to review full report at Codecov.
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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.