- Oct 31, 2018
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jrgissing authored
option to update all atomic charges, even when edge atoms are defined
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Jacob Gissinger authored
rebase
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- Oct 30, 2018
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Axel Kohlmeyer authored
Reduce namespace pollution for VORONOI package
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Axel Kohlmeyer authored
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- Oct 29, 2018
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Axel Kohlmeyer authored
Bug fix for merge sort by Jeffrey Frey
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Axel Kohlmeyer authored
Updates to contributing guidelines
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- Oct 28, 2018
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Axel Kohlmeyer authored
rework some of the pull request instructions to be realigned with the recent changes in the workflow.
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Axel Kohlmeyer authored
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- Oct 25, 2018
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Axel Kohlmeyer authored
reorder operations in init() to fix a bug with compute chunk/atom del…
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Steve Plimpton authored
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- Oct 23, 2018
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Axel Kohlmeyer authored
Patch release 24 October 2018
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Axel Kohlmeyer authored
Bug fix for Kspace refactoring in USER-INTEL package
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Axel Kohlmeyer authored
More Documentation consistency improvements
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
Enable use of fix halt for minimizations
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Axel Kohlmeyer authored
Refactor kspace base class to have a settings() method
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Axel Kohlmeyer authored
Implement dummy classes for deprecated and removed styles
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Oct 22, 2018
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Axel Kohlmeyer authored
Workaround for parallel_for() compilation issue with newer GNU compilers
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- Oct 21, 2018
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
Created new compute ADF for angular distribution function
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Aidan Thompson authored
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- Oct 20, 2018
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Aidan Thompson authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
apparently, data items used inside parallel_for() constructs have rather strict requirements on const-ness, which is enforced by newer GNU compilers. As a workaround we construct explicit const copies of those class instances. This closes #1045
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Aidan Thompson authored
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Aidan Thompson authored
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Aidan Thompson authored
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Axel Kohlmeyer authored
fix triclinic rounding bug for lib interface as well
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- Oct 19, 2018
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Axel Kohlmeyer authored
Add src directory to PreventInSourceBuilds checks
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Steve Plimpton authored
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Richard Berger authored
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Axel Kohlmeyer authored
added -restart2dump command-line option
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