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b4fc86e467
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Fix issues in ReaxFF QEq and ACKS2
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2022-04-04 10:24:54 -06:00 |
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de4a9f268e
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rename reverse communication calls
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2022-02-21 21:18:28 -05:00 |
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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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3bc91386a0
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apply include statement updates suggested by running IWYU
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2022-02-13 19:39:15 -05:00 |
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9c8431bf87
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correct calls to memset()
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2022-01-21 06:55:06 -05:00 |
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71a24580b8
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remove parser_error exception class ambiguity completely
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2021-10-23 04:24:54 -04:00 |
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47eab736bb
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use anonymous namespace to manage visibility of multiple copies of parse_error class
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2021-10-22 16:14:06 -04:00 |
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98cdfa1016
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fix bug detected by coverity scan
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2021-10-15 09:29:47 -04:00 |
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ef04f6ca69
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Merge pull request #2993 from akohlmey/collected_small_changes
Collected small changes and fixes
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2021-10-14 15:32:42 -04:00 |
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267bc7ae2d
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avoid (unlikely) integer overflows with very large systems
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2021-10-14 08:07:43 -04:00 |
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3ad75c40ec
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catch up on previous clang-tidy refactor for files that were skipped before
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2021-10-13 23:59:43 -04:00 |
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4faca6531a
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fix typo
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2021-10-11 16:35:54 -04:00 |
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6d2b32f0b2
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move chi field calculation to fix qeq/reaxff
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2021-10-11 14:35:23 -04:00 |
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f2755a8085
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simplify
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2021-09-30 00:40:30 -04:00 |
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f6cb693d6b
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whitespace
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2021-09-30 00:40:15 -04:00 |
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1adbd5f667
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Fix remaining issues
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2021-09-15 14:32:00 -06:00 |
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c858703156
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Remove unused variables
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2021-09-14 20:20:09 -06:00 |
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86578554bb
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apply latest formatting conventions (w/o clang format on the .cpp file)
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2021-09-14 15:34:28 -04:00 |
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15c7792c33
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Fix issues with Kokkos package when ranks have zero atoms
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2021-09-14 10:02:29 -06:00 |
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165efcdb07
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homepage
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2021-09-08 15:50:53 -06:00 |
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ede892c83f
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whitespace
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2021-09-08 15:45:54 -06:00 |
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8b9dd6b0c1
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Add ACKS2 charge equilibration method to REAXFF and support for electric fields in QEq
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2021-09-08 15:06:23 -06:00 |
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