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17401 Commits

Author SHA1 Message Date
Axel Kohlmeyer bb0240d8eb
Merge pull request #1501 from uihsnv/vim_files 
Simplify and update vim syntax highlighting files
 2019-06-11 14:06:58 -04:00
Axel Kohlmeyer fd55d7d367
update list of known LAMMPS keywords 2019-06-11 11:15:04 -04:00
Axel Kohlmeyer 3d5db63381
minor cleanup 2019-06-11 10:36:04 -04:00
Axel Kohlmeyer 42b0cb5e3e
Merge pull request #1502 from rbberger/cmake_cleanup 
Refactor CMake configuration
 2019-06-11 10:19:07 -04:00
Axel Kohlmeyer 4cee333c07
need to use C++ compiler when checking for includes 
this is the same bugfix as in PR #1504
 2019-06-11 07:12:39 -04:00
Axel Kohlmeyer fe29572737
Merge pull request #1496 from akkamesh/enh-ext-reaxc 
reaxc/qeq optimization - using kokkos hierarchical parallelism
 2019-06-10 21:37:12 -04:00
Axel Kohlmeyer 9421466f57
Merge branch 'master' into enh-ext-reaxc 
Resolved Merge Conflict in src/KOKKOS/kokkos.cpp
 2019-06-10 20:14:40 -04:00
Axel Kohlmeyer 8d985e53f4
Merge pull request #1494 from mkanski/extep_hybrid 
Fix for extep when NULL or only some elements from potential file are used.
 2019-06-10 20:04:24 -04:00
Axel Kohlmeyer e72ac92a7f
Merge pull request #1422 from stanmoore1/team_opt 
Optimize KOKKOS package for small systems
 2019-06-10 20:03:53 -04:00
Stan Moore fa76472135 Add Kamesh as contributing author to fix_qeq_reax_kokkos 2019-06-10 15:48:53 -06:00
Richard Berger b368b11d60 Move ShowHelp test into Testing.cmake 2019-06-09 22:31:56 -04:00
Richard Berger 591e6836fd Move CMake configuration for USER-H5MD into its own file 2019-06-09 22:24:59 -04:00
Richard Berger 4ac100fe69 Define additional LAMMPS_*_DIRS to remove relative paths later 2019-06-09 22:05:53 -04:00
Richard Berger 4ecd81f81b Move CMake configuration of PYTHON package into its own file 2019-06-09 21:48:05 -04:00
Richard Berger 203c6d122b Move KSPACE CMake configuration into its own file 2019-06-09 21:37:34 -04:00
Richard Berger e788d32678 Move autogen check into utility function 2019-06-09 04:02:08 -04:00
Richard Berger ae59ffe83e Move more CMake configurations to own files 2019-06-09 03:54:52 -04:00
Richard Berger 99a8d3c2ed Create CMake files for several packages 
This remove the CMake configuration of several larger packages and places
it into their own files in the Modules/Packages folder.
 - COMPRESS
 - KIM
 - LATTE
 - MESSAGE
 - MSCG
 - USER-MOLFILE
 - USER-NETCDF
 - USER-PLUMED
 - USER-QMMM
 - USER-QUIP
 - USER-SCAFACOS
 - USER-SMD
 - USER-VTK
 2019-06-09 03:35:25 -04:00
Richard Berger ca1445788e Move CMake configuration of VORONOI package into its own file 2019-06-09 03:23:23 -04:00
Richard Berger 0908bd7aaf Move code coverage and testing into their own files 2019-06-09 03:18:20 -04:00
Vishnu V. Krishnan 239dfe163c
Simplify vim-files 
Resolves #1500
 2019-06-08 17:11:20 +05:30
Stan Moore 31dc5dbb51 Fix variable type 2019-06-07 17:00:43 -06:00
Stan Moore 9e3dc26599 Fix name in pair_exp6_rx_kokkos 2019-06-07 16:41:41 -06:00
Stan Moore 8da75c2040 Merge branch 'master' of github.com:lammps/lammps into enh-ext-reaxc 2019-06-07 16:33:44 -06:00
Stan Moore 85999fc4a7 Restore original compute_h in fix_qeq_reax_kokkos 2019-06-07 16:31:31 -06:00
Stan Moore 73fa8d4055 Rename Kokkos variables 2019-06-07 16:30:02 -06:00
Stan Moore bd237a05b8 Tweak scalar view allocation 2019-06-07 15:46:04 -06:00
Stan Moore 4941f11ad4 Remove unused tag 2019-06-07 15:37:49 -06:00
Richard Berger afab5ef303 Move CMake part on coverage into its own file 2019-06-07 12:24:35 -04:00
Richard Berger a7c02e699e Move CMake utilities into LAMMPSUtils.cmake 2019-06-07 12:18:49 -04:00
Richard Berger 8fed39d726 Move CMake documentation build section into its own file 2019-06-07 12:16:01 -04:00
Axel Kohlmeyer b9e10d55e2
Merge pull request #1492 from akohlmey/collected-small-changes 
Collected small changes for the next patch
 2019-06-07 11:07:10 -04:00
Axel Kohlmeyer 1f1a0f95b2
Merge pull request #1497 from junghans/check_for_immintrin 
cmake: check for immintrin.h
 2019-06-07 10:57:56 -04:00
Axel Kohlmeyer 61e9dc4c8d
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp() 2019-06-07 07:14:57 -04:00
Axel Kohlmeyer b53df3dd63
disable optimization on functions building factories for many entries 
this will speed up compilation and also avoid spurious warnings with gcc 4.4 and later
 2019-06-06 20:37:17 -04:00
Axel Kohlmeyer 56e3b1d1f4
remove dead code 2019-06-06 20:22:08 -04:00
Axel Kohlmeyer fde7e2de3c
switch to use alternate flag 2019-06-06 15:08:26 -04:00
Axel Kohlmeyer e2391edce6
turn off only variable tracking and make people wait again 2019-06-06 14:44:28 -04:00
Stan Moore f7026491f1 Code reformat 2019-06-06 09:59:41 -06:00
Axel Kohlmeyer 40a2f275c2
Fix a few more issues resulting from "nelements != atom->types" 
this also detects in a more safely fashion, whether there is data in the second part of the input file, that is still formatted for he first part.
 2019-06-05 17:11:53 -04:00
Axel Kohlmeyer e549f911f7
turn off variable tracking through turning off optimization for GCC 4.4 and later 
This will avoid a difficult to interpret warning and in
addition speed up compilation of this one file by avoiding
to try to optimize something, that needs no optimization.
 2019-06-05 14:36:08 -04:00
Axel Kohlmeyer 34dca6dc79
advance warning message about collecting styles and packages info to an earlier slot in the process 2019-06-05 14:32:02 -04:00
Christoph Junghans 2ebc40deb3 cmake: check for immintrin.h 2019-06-05 11:13:48 -06:00
mkanski e9b4ab7363 Fixed potential file parsing when NULL or only some elements are used. 2019-06-05 16:12:24 +02:00
Axel Kohlmeyer 8e43a45925
Detect and error out on invalid kspace mesh settings. make coulomb and dispersion settings consistent 2019-06-05 01:10:44 -04:00
Axel Kohlmeyer 92f078cfff
nicer typesetting of "none, zero, hybrid" potential styles in commands lists 2019-06-04 22:29:25 -04:00
Kamesh AK 708052dc81 reaxc/qeq optimization - using kokkos hierarchical parallelism 2019-06-04 14:22:43 -07:00
Axel Kohlmeyer 0849e03d1b
Merge pull request #1490 from akohlmey/next_version 
Step version number for stable release
 2019-06-04 15:23:13 -04:00
Axel Kohlmeyer 045c312c49
Merge pull request #1489 from akohlmey/cmake-2.8-compatibility 
Change test for OpenMP default setting to be compatible with CMake 2.8.x
 2019-06-04 11:03:22 -04:00
Axel Kohlmeyer 47c6cd86f2
Merge pull request #1477 from jrgissing/bond/react-reaction_topology_overflow 
Implement fix bond/react reaction topology overflow checks
 2019-06-04 11:02:57 -04:00