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85bc9911b8
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use proper integer type for atom IDs
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2021-09-24 16:57:06 -04:00 |
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b3a8a7bf6f
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in floating point math a*b may be zero even if both a>0 and b>0
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2021-09-24 16:43:07 -04:00 |
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2df1107561
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fix string formatting bugs in fix npt/cauchy
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2021-09-24 15:52:01 -04:00 |
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973cf017a9
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do not call memset on a null pointer
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2021-09-24 15:32:59 -04:00 |
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93cc1ae3bb
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Removed comments in fene_nm
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2021-09-24 14:04:54 -04:00 |
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5229a4e765
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Removed comments in fene_nm
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2021-09-24 13:41:18 -04:00 |
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0f2bebdb9b
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Adding bpm/spring pairstyle, misc small edits
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2021-09-24 10:45:46 -06:00 |
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42dca75225
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add check and suitable error message when fp64 is required but not available
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2021-09-24 12:17:58 -04:00 |
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be17d775e0
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more debugging
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2021-09-23 15:12:07 -06:00 |
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c855c6f0ab
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rename 2 version to regular version
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2021-09-23 12:55:28 -06:00 |
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8b69b232a8
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rename old version to old in filename
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2021-09-23 12:48:43 -06:00 |
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dcfdddf83f
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more bug fixes for new MDI classs
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2021-09-23 12:39:11 -06:00 |
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5b02f704cc
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Finally added pair_nm_cut_split fene_nm_cut_split
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2021-09-23 13:23:29 -04:00 |
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f641b1c659
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final chunk of changes to apply utils::logical()
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2021-09-23 07:30:40 -04:00 |
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5142300b2e
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undo "risky" C++20 related changes
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2021-09-22 12:22:52 -04:00 |
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ce05ed15c1
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adjust for compatibility with C++20 compilers
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2021-09-21 23:52:30 -04:00 |
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f2aacca803
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modernize and fix some memory leaks
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2021-09-21 22:03:38 -04:00 |
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914f035475
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a few more converted commands and updates for unit tests
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2021-09-21 17:23:41 -04:00 |
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c3d34e8656
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only accept lower case to be consistent with the rest of the input
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2021-09-21 14:18:23 -04:00 |
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6227396afd
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for consistency with utils::logical()
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2021-09-21 14:15:23 -04:00 |
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1ba77e1629
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apply utils::logical() in more places
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2021-09-21 14:15:02 -04:00 |
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41a3eccd1c
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apply utils::logical() to more commands
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2021-09-21 07:48:50 -04:00 |
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6adac6b637
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Merge branch 'master' into parse-logical-keyword
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2021-09-20 20:41:48 -04:00 |
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8d8c710982
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Merge pull request #2942 from akohlmey/next_patch_release
Step version strings for the next patch release
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2021-09-20 20:35:23 -04:00 |
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18f0d2e1b5
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Adding spring bondstyle
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2021-09-20 18:06:10 -06:00 |
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f340e15587
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update version strings
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2021-09-20 16:26:47 -04:00 |
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100da95e3a
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convert yes/no on/off flags in the package command(s)
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2021-09-20 16:15:24 -04:00 |
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b73c9280c9
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improve error message
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2021-09-20 13:58:48 -04:00 |
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f80259dfae
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some applications of the new function
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2021-09-19 19:05:40 -04:00 |
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860a93aa8b
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fix spelling issues
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2021-09-19 18:32:45 -04:00 |
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61c71c6605
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return int instead of bool to minimize code changes
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2021-09-19 18:07:56 -04:00 |
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f80df9ae41
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a few more (final?) IWYU updates
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2021-09-19 09:41:23 -04:00 |
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3cab58bffe
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small correction
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2021-09-18 21:34:30 -04:00 |
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12406b90a1
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more iwyu header updates
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2021-09-18 21:24:01 -04:00 |
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f7bd07b3e6
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whitespace
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2021-09-18 17:03:03 -04:00 |
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2b3a09ac88
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a few remaining updates to include statements
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2021-09-18 16:36:44 -04:00 |
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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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db76edbade
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implement utils::current_date() convenience function to reduce replicated code
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2021-09-18 09:05:35 -04:00 |
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8769c0ae98
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reformat strings
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2021-09-17 22:58:17 -04:00 |
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5a6c1abeed
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dead code removal
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2021-09-17 22:53:59 -04:00 |
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a46b8688ea
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apply fix from balance command to fix balance
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2021-09-17 22:52:58 -04:00 |
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cb2de211b2
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small corrections
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2021-09-17 22:52:13 -04:00 |
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a71b77c06e
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simplify. use utils::strdup() more.
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2021-09-17 22:51:59 -04:00 |
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385220fd4b
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format changes
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2021-09-17 22:50:15 -04:00 |
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029fd56c2a
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Improve style in response to Axel's suggestions
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2021-09-17 20:17:45 -05:00 |
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eb3e8e19c6
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use clang-format on kim_init.cpp
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2021-09-17 20:14:37 -05:00 |
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2709e06d25
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Add log file printing of KIM search directories in 'kim init'
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2021-09-17 19:43:54 -05:00 |
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ffeeb2f977
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simplify
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2021-09-17 19:54:55 -04:00 |
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e6fb0e3bd8
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small tweaks
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2021-09-17 16:51:37 -04:00 |
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dc49917412
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remove unused variable
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2021-09-16 22:58:42 -04:00 |
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