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6c5d928358
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small bug fix for gather()
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2020-07-15 11:45:23 +02:00 |
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2580ca78f4
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guard better against 32-bit overflows for reax/c lists
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2020-07-15 00:13:33 -04:00 |
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e3818f031b
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don't use error class if pointer variable has not been initialized
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2020-07-15 00:12:31 -04:00 |
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2fb0f95324
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check against BODY package for body styles
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2020-07-14 18:41:52 -04:00 |
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ad818717cc
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complete tester module for atom style body/nparticle
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2020-07-14 18:36:50 -04:00 |
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a7a63ee3fb
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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 16:48:01 -04:00 |
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d37bb0fd6f
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update intel compiler requirements and document alignment issues
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2020-07-14 16:24:17 -04:00 |
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449d7be8f8
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updated rules for rounded body particles
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2020-07-14 13:25:17 -06:00 |
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1ddd8aa97c
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Merge branch 'master' into collected-small-fixes
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2020-07-14 14:00:24 -04:00 |
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d3392dba45
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update tester some more
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2020-07-14 13:59:55 -04:00 |
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fd2b5b1cd8
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switch completed section from EXPECT to ASSERT
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2020-07-14 12:45:54 -04:00 |
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bc3860b462
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must advance buffer while package bonus items, but only when a buffer is given
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2020-07-14 12:45:22 -04:00 |
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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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