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49a7bb57de
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add clang-format support to plugin examples
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2021-05-05 23:51:12 -04:00 |
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5fcd0d8b79
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apply clang-format
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2021-05-05 23:48:43 -04:00 |
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9e4c618d30
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add clang-format support for fastdep tool
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2021-05-05 23:46:26 -04:00 |
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13fb03cf2c
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fix typo
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2021-05-05 23:22:05 -04:00 |
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bdbe773a08
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add documentation for offline building scripts
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2021-05-05 23:20:01 -04:00 |
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4e737b5645
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add offline folder to tools README file
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2021-05-05 23:19:32 -04:00 |
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97cd87a198
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include clang-format configuration file
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2021-05-05 22:20:54 -04:00 |
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8874f8a63b
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simplify with new error functions. replace static string buffers.
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2021-05-05 21:12:06 -04:00 |
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22e93468d6
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simplify code by appling varargs messages and warnings
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2021-05-05 18:19:12 -04:00 |
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8fd0595f1b
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update error class unit test
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2021-05-05 18:18:05 -04:00 |
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5978770ebf
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ensure that box too small and comm cutoff too small will not trigger on rounding
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2021-05-05 17:05:34 -04:00 |
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a23e034ced
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silence compiler warnings
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2021-05-05 16:56:45 -04:00 |
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92058b32ea
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must use Error::message() to print the warning about suppressed warnings
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2021-05-05 16:55:59 -04:00 |
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8a2a4c408e
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also skip warnings if per rank warning count is over. don't wait until total count is computed
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2021-05-05 16:55:35 -04:00 |
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7f034b2ef7
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replace replicated Dihedral/Improper problem warning with function in base class
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2021-05-05 16:54:40 -04:00 |
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9f4da1128b
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remove optional logflag argument from Error::message() and Error::warning()
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2021-05-05 16:02:51 -04:00 |
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ed45ef301f
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add unit test for error class
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2021-05-05 14:55:47 -04:00 |
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6145412bd8
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fix logic bugs
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2021-05-05 14:48:33 -04:00 |
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87283f7269
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apply warning limit
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2021-05-05 14:48:20 -04:00 |
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f12f9166a5
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Resolving merge conflicts, updating URLs
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2021-05-05 11:19:44 -06:00 |
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18b066c034
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seems we can use a tighter epsilon on the revised pair styles bop/polymorphic
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2021-05-05 12:11:27 -04:00 |
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f6941447f7
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remove unused functions
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2021-05-05 12:08:12 -04:00 |
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2a903f85de
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update unit test reference data
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2021-05-05 12:02:32 -04:00 |
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acc1d8aee1
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use consolidated value() function
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2021-05-05 12:02:00 -04:00 |
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183eb2a7d6
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reformat
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2021-05-05 12:01:39 -04:00 |
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e4cb6094a4
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consolidate value() functions
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2021-05-05 12:01:33 -04:00 |
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51a84a67f9
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cosmetic changes
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2021-05-04 22:52:24 -04:00 |
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cdc3e2bad9
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refactor to use TabularFunction class shared with pair style bop
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2021-05-04 22:26:56 -04:00 |
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8285e71fd9
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simplify remove unused code
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2021-05-04 22:26:02 -04:00 |
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09684b776f
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Merge pull request #2750 from akohlmey/update-bop
Updated pair style bop
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2021-05-04 20:59:26 -04:00 |
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350ec7cc07
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Updating documentation
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2021-05-04 17:22:35 -06:00 |
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fa386c0e96
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Changing how multi/cutoff works, changing collection indexing in user args
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2021-05-04 17:12:17 -06:00 |
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2b33bafbc9
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Merge pull request #2748 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
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2021-05-04 18:51:43 -04:00 |
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78202ac0ec
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cosmetic changes
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2021-05-04 14:42:17 -04:00 |
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b22b2dcba1
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refactor write_tables()
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2021-05-04 11:50:44 -04:00 |
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df0f628ad1
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eliminate TripletParameters struct
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2021-05-04 11:26:40 -04:00 |
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6a24302247
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update URLs in comment header
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2021-05-04 11:26:18 -04:00 |
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ec9fd8c724
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simplify exception handling since PotentialFileReader will catch most of them already
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2021-05-04 11:09:36 -04:00 |
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2d67a2630d
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ifdef out write_tables() method by default
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2021-05-04 11:01:41 -04:00 |
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48360bedfa
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use PotentialFileReader instead of TextFileReader
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2021-05-04 10:48:57 -04:00 |
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978d47caef
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use utils::open_potential() to simplify path expansion and unit checking
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2021-05-04 07:19:26 -04:00 |
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4f9f87c8ab
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include TabularFunction class
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2021-05-04 00:24:12 -04:00 |
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9137c579ba
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update bop unit tests
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2021-05-04 00:07:49 -04:00 |
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329cb9c400
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print message about reading the potential file name and date
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2021-05-03 23:34:05 -04:00 |
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90a57f5328
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modernize code, especially the potential file reader, and plug memory leaks
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2021-05-03 23:16:02 -04:00 |
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37f26fc5fe
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update standard element map to bop_elements and check for missing elements
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2021-05-03 20:19:21 -04:00 |
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199e750eb1
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small tweaks to pass unit tests on FreeBSD
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2021-05-03 16:33:04 -04:00 |
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69224ea682
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must skip this test if USER-OMP is installed but OpenMP not enabled
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2021-05-03 15:30:48 -04:00 |
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14f1c62adf
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must not define global members in ifdef'd block.
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2021-05-03 14:54:34 -04:00 |
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f0cc70b29a
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implement "thermo_modify warn" to control amount of warnings
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2021-05-03 14:21:16 -04:00 |
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