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b33974cd19
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add code to check for duplicate atom IDs in Bodies section
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2020-07-14 12:44:50 -04:00 |
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be440c7125
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revert incorrect zeroing of non-existing inertia array elements
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2020-07-14 12:44:24 -04:00 |
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dcbdc7452b
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Don't need virtual keyword
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2020-07-14 09:57:04 -06:00 |
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d6e6b840e9
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update body/nparticle tester
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2020-07-14 11:06:06 -04:00 |
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548629958e
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zero all six moments of inertia if small.
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2020-07-14 11:05:44 -04:00 |
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001dcb6bb1
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Fix issue with Kokkos ReaxFF and pair hybrid
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2020-07-14 09:02:57 -06:00 |
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9068d17afc
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Merge pull request #2229 from ellio167/pair_kim_before_box
Update pair_kim.cpp so settings() may come before box is defined
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2020-07-14 10:24:05 -04:00 |
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113825f8fc
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silence compiler warning
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2020-07-14 08:12:51 -04:00 |
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20824203ab
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Merge branch 'write-bonus-data' of github.com:lammps/lammps into write-bonus-data
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2020-07-14 08:11:29 -04:00 |
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18928c6602
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start writing tester for body/nparticle
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2020-07-14 08:11:18 -04:00 |
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4b9c2ab1f1
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start writing tester for body/nparticle
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2020-07-14 07:21:25 -04:00 |
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a88237df99
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source code for fix widom
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2020-07-14 13:17:20 +02:00 |
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ea1d447703
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fix bug in tester for atom style tri
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2020-07-13 21:49:18 -04:00 |
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5a73b1de98
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fix typo, reformat paragraph
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2020-07-13 21:48:15 -04:00 |
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e5d532c2c1
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simplify and make more readable using utils:: functions
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2020-07-13 18:59:21 -04:00 |
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40e3fcd750
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tweak output format
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2020-07-13 18:58:43 -04:00 |
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46675361a6
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remove unused class members
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2020-07-13 18:58:35 -04:00 |
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315c829bd2
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tweak box output format to include decimal point
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2020-07-13 15:59:47 -04:00 |
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c589dd5894
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consistent initialization and setting of _nthreads and comm->nthreads
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2020-07-13 15:59:29 -04:00 |
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6c28adcf3b
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make sure _need_tag is initialized
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2020-07-13 15:59:05 -04:00 |
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da66516dec
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use references when creating styles
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2020-07-13 09:40:58 -04:00 |
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3847a3000c
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paranoia
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2020-07-12 21:40:30 -04:00 |
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f8ad39e7d1
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simplify fix generation for package commands
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2020-07-12 21:40:22 -04:00 |
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1c5c2d8f22
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Merge branch 'master' into reset-molecules
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2020-07-12 20:36:34 -04:00 |
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db289ba0b3
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update all force style reference results after refactoring of test codes
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2020-07-12 20:36:10 -04:00 |
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24b5cd7dec
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rename test programs to be consistent with the other programs in the unittest tree
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2020-07-12 19:22:14 -04:00 |
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9cbb2e9df5
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refactor force-style tester programs to get rid of stringstream and local buffers
this uses now fmtlib and also outputs forces sorted by atom id
similarly, for all tests it is make certain that the local tag variable is updated
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2020-07-12 19:17:51 -04:00 |
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38011f6ac4
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add test for pair style kim
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2020-07-12 17:21:35 -04:00 |
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b65f6b3b61
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Merge branch 'pair_kim_before_box' of github.com:ellio167/lammps into collected-small-fixes
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2020-07-12 16:36:00 -04:00 |
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ed1bdb8ed4
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update output formatting
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2020-07-12 16:33:47 -04:00 |
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00413ae956
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add test for atom style tri
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2020-07-12 16:32:59 -04:00 |
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8f95b4a5d9
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add tests for deleted bonds and angles to bond/angle tests suites
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2020-07-12 15:48:21 -04:00 |
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60f078a8f9
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fix buffer size and format bugs in atom_vec_tri.cpp
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2020-07-12 15:46:56 -04:00 |
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66274e7863
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Update pair_kim.cpp so settings() may come before box is defined
Addresses #2215
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2020-07-12 14:23:47 -05:00 |
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116c2a56ca
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Removed old files
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2020-07-11 21:00:41 -06:00 |
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031cae8e49
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Fixed spelling errors
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2020-07-11 20:31:38 -06:00 |
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38d9c0bedf
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tweak output formatting
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2020-07-11 21:44:31 -04:00 |
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9e1d560fda
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refactor using fmtlib and utils::
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2020-07-11 21:44:13 -04:00 |
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095c6a9850
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Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP
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2020-07-11 19:01:16 -06:00 |
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5f14d5c87f
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must not override flag for negative angles and bonds
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2020-07-11 18:36:19 -04:00 |
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25e54bd68e
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Merge branch 'master' into write-bonus-data
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2020-07-11 18:31:44 -04:00 |
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284b1618f9
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Merge pull request #2227 from akohlmey/collected-small-fixes
Collected small updates and bugfixes
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2020-07-11 18:30:27 -04:00 |
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83291fdd67
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may not use pair_style kim before box is defined
NOTE: this will not happen when the kim_init and kim_interactions commands are used.
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2020-07-11 18:07:25 -04:00 |
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f969d9ab72
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add space for terminating NULL byte in MPIIO dump styles.
closes #2225
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2020-07-11 13:19:08 -04:00 |
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f307d7f5f9
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count total number of styles including aliases, suffixes, and undocumented
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2020-07-11 13:18:44 -04:00 |
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cd0b034cab
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adjust regex for removed styles to correctly handle command styles
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2020-07-11 13:18:33 -04:00 |
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b3060bc48e
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add suppressions for googletest
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2020-07-11 13:18:14 -04:00 |
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e42342ff51
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zero out additionally allocated struct Param storage
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2020-07-11 13:18:04 -04:00 |
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8359a4384a
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more OpenMPI suppressions
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2020-07-11 13:17:51 -04:00 |
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c6dc8b5414
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fix initialition issue
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2020-07-11 13:17:39 -04:00 |
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