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eb91c6feb6
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correct data file output format for ZBL style. update reference output.
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2020-08-01 14:43:14 -04:00 |
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cc87557fa7
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tweak parameters for lj/expand to stabilize test run
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2020-08-01 14:24:50 -04:00 |
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6827eb80a8
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fix missing initialization bug in lj/cut/coul/wolf and update reference data
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2020-08-01 14:18:40 -04:00 |
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a4db52c30f
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tweak potential parameters for better stability of test run
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2020-08-01 14:05:27 -04:00 |
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4c3dc9566c
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need to explicitly clamp the forces and energy in single function to zero at (implicit) pairwise cutoff
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2020-08-01 14:05:04 -04:00 |
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891be9313a
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fix parameters initialization bug in pair style lj/cubic
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2020-08-01 13:37:07 -04:00 |
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d15db7b5a7
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fix the atomic numbers in ZBL test
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2020-08-01 07:49:06 -04:00 |
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86c53cb211
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unit tests for few LJ derivatives and ZBL
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2020-08-01 07:39:33 -04:00 |
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75dcd9ae29
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Merge pull request #2266 from Vsevak/fix_opencl
Fix handling of CL_DEVICE_TYPE flags
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2020-07-31 21:50:33 -04:00 |
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59b5c7c154
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Merge pull request #2264 from akohlmey/fix_ttm_parser_update
Refactor parsing of input files in fix ttm and fix ttm/mod
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2020-07-31 18:14:54 -04:00 |
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b6b5d369b4
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Merge pull request #2265 from abhiShandy/easy-pairs
Unit tests for born, buck, lj96 and mie cut
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2020-07-31 15:45:14 -04:00 |
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db47eeb2a9
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Fix handling of CL_DEVICE_TYPE flags
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2020-07-31 19:21:32 +03:00 |
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067540fef1
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diversify exponents in mie/cut test
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2020-07-31 12:11:24 -04:00 |
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1017b76c71
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reformat pair_coeff section in buck test for better readability
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2020-07-31 12:08:00 -04:00 |
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12924346ac
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unit tests for born, buck, lj96 and mie cut
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2020-07-31 11:46:51 -04:00 |
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adde2439a6
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Merge pull request #2263 from junghans/gitattributes
Add .gitattributes
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2020-07-31 00:18:02 -04:00 |
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1cf7a12a5f
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trim whitespace before parsing numbers
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2020-07-30 23:40:34 -04:00 |
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c3db11a807
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fix argument index bug carried over from syncing with fix ttm
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2020-07-30 23:40:09 -04:00 |
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4b91ab0d23
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add utils::trim() function to remove leading and trailing whitespace from string
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2020-07-30 23:39:37 -04:00 |
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3370d2f8de
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Add .gitattributes
This will help to strip out some developer-only files from the
GitHub generated tarballs.
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2020-07-30 10:51:21 -06:00 |
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4a28a708b9
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T_initial_set array is only required during reading of the mesh
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2020-07-30 10:36:03 -04:00 |
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6a90a2affe
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consistently check for presence of all input mesh data
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2020-07-29 23:43:45 -04:00 |
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7d46aa6185
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Merge pull request #2256 from akohlmey/cmake-use-alternate-linker
Use alternate/faster linker if available
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2020-07-29 21:40:17 -04:00 |
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c355348ff9
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remove local copy of "me"
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2020-07-29 21:31:51 -04:00 |
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df3d04662d
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Merge pull request #2259 from lammps/rcb-tiled-tri
enable comm_style tiled and load-balancing to work for triclinic boxes
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2020-07-29 21:23:20 -04:00 |
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dd001e80d2
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Merge branch 'master' into rcb-tiled-tri
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2020-07-29 20:37:28 -04:00 |
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b00bfc82c8
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Merge pull request #1426 from Adrian-Diaz/comm_tiled_sendself_fix
Add bugfix for comm_tiled_sendself
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2020-07-29 20:35:33 -04:00 |
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b402b00882
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Merge branch 'master' into comm_tiled_sendself_fix
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2020-07-29 18:23:51 -04:00 |
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2fa642d95e
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document custom linker choice
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2020-07-29 18:01:17 -04:00 |
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d0b6ce8284
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displace target link options (if supported by CMake version)
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2020-07-29 17:46:24 -04:00 |
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1f1767f5af
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convert linker choice to (advanced) choice. only for Clang and GNU at the moment
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2020-07-29 17:36:34 -04:00 |
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2923dcbbd6
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Merge pull request #2258 from akohlmey/phana-update
Update phana tool for USER-PHONON from GitHub repo
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2020-07-29 16:52:47 -04:00 |
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59ff6b7abc
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Add comment explaining the change
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2020-07-29 16:33:54 -04:00 |
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cb98fa00da
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enable CommStyle tiled and load-balancing to work for triclinic
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2020-07-29 14:30:49 -06:00 |
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4d9781f9b6
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fix typo an reorder
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2020-07-29 11:10:14 -04:00 |
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7df8a63045
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update phana tool for USER-PHONON from github
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2020-07-29 10:48:04 -04:00 |
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1677b76b6c
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try using faster alternatives to GNU ld when building (many) test executables
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2020-07-28 20:56:32 -04:00 |
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29c50671da
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Merge pull request #2254 from Vsevak/fix_opencl
Fix corrupted character in GPU package
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2020-07-27 20:08:18 -04:00 |
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ae329acd3b
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Merge pull request #2255 from akohlmey/charset-cleanup
Charset cleanup in (most) source files
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2020-07-27 19:41:36 -04:00 |
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477b97f257
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remove some more extended ASCII characters
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2020-07-27 17:33:35 -04:00 |
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2bb5c53a47
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remove/replace extended ASCII characters from comments
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2020-07-27 17:15:29 -04:00 |
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634f274a04
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whitespace cleanup: replace tabs and remove trailing whitespace
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2020-07-27 17:14:53 -04:00 |
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41535d8de3
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Merge pull request #2253 from stanmoore1/kk_snap_bug
Fix issue in pair_snap_kokkos
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2020-07-27 14:09:43 -04:00 |
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93f14e9bba
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Fix broken ASCII symbol in GPU package
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2020-07-27 20:16:55 +03:00 |
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6dc52dff73
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Fix bug in pair_snap_kokkos
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2020-07-27 10:30:04 -06:00 |
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884355b335
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Merge pull request #2252 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2020-07-27 12:01:18 -04:00 |
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780fb5b376
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add test function to validate updated topology data after reset_atom_ids
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2020-07-27 10:43:37 -04:00 |
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1fb1a5f461
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fix incorrect ubuf decoding bug in reset_atom_ids
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2020-07-27 09:48:13 -04:00 |
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94c9cdbc05
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print messages about reading potential files only on MPI rank 0
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2020-07-27 06:19:35 -04:00 |
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5452f72bd9
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convert fix ttm and fix ttm/mod to use tokenizer class for parsing files
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2020-07-25 18:03:18 -04:00 |
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