3e2f3a8058
avoid a case of mixing malloc()/free() with new/delete
2019-06-10 18:22:04 -04:00
72b295d7f4
add support for internal style variables to info command
2019-06-10 18:21:17 -04:00
fa76472135
Add Kamesh as contributing author to fix_qeq_reax_kokkos
2019-06-10 15:48:53 -06:00
b368b11d60
Move ShowHelp test into Testing.cmake
2019-06-09 22:31:56 -04:00
591e6836fd
Move CMake configuration for USER-H5MD into its own file
2019-06-09 22:24:59 -04:00
4ac100fe69
Define additional LAMMPS_*_DIRS to remove relative paths later
2019-06-09 22:05:53 -04:00
4ecd81f81b
Move CMake configuration of PYTHON package into its own file
2019-06-09 21:48:05 -04:00
203c6d122b
Move KSPACE CMake configuration into its own file
2019-06-09 21:37:34 -04:00
e788d32678
Move autogen check into utility function
2019-06-09 04:02:08 -04:00
ae59ffe83e
Move more CMake configurations to own files
2019-06-09 03:54:52 -04:00
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
ca1445788e
Move CMake configuration of VORONOI package into its own file
2019-06-09 03:23:23 -04:00
0908bd7aaf
Move code coverage and testing into their own files
2019-06-09 03:18:20 -04:00
239dfe163c
Simplify vim-files
...
Resolves #1500
2019-06-08 17:11:20 +05:30
cea1bd9cd9
Merging to stay up-to-date after patch 5Jun2019
2019-06-08 16:47:02 +05:30
31dc5dbb51
Fix variable type
2019-06-07 17:00:43 -06:00
9e3dc26599
Fix name in pair_exp6_rx_kokkos
2019-06-07 16:41:41 -06:00
8da75c2040
Merge branch 'master' of github.com:lammps/lammps into enh-ext-reaxc
2019-06-07 16:33:44 -06:00
85999fc4a7
Restore original compute_h in fix_qeq_reax_kokkos
2019-06-07 16:31:31 -06:00
73fa8d4055
Rename Kokkos variables
2019-06-07 16:30:02 -06:00
bd237a05b8
Tweak scalar view allocation
2019-06-07 15:46:04 -06:00
4941f11ad4
Remove unused tag
2019-06-07 15:37:49 -06:00
afab5ef303
Move CMake part on coverage into its own file
2019-06-07 12:24:35 -04:00
a7c02e699e
Move CMake utilities into LAMMPSUtils.cmake
2019-06-07 12:18:49 -04:00
8fed39d726
Move CMake documentation build section into its own file
2019-06-07 12:16:01 -04:00
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
1f1a0f95b2
Merge pull request #1497 from junghans/check_for_immintrin
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cmake: check for immintrin.h
2019-06-07 10:57:56 -04:00
61e9dc4c8d
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
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
56e3b1d1f4
remove dead code
2019-06-06 20:22:08 -04:00
fde7e2de3c
switch to use alternate flag
2019-06-06 15:08:26 -04:00
e2391edce6
turn off only variable tracking and make people wait again
2019-06-06 14:44:28 -04:00
f7026491f1
Code reformat
2019-06-06 09:59:41 -06:00
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
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
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
2ebc40deb3
cmake: check for immintrin.h
2019-06-05 11:13:48 -06:00
e9b4ab7363
Fixed potential file parsing when NULL or only some elements are used.
2019-06-05 16:12:24 +02:00
8e43a45925
Detect and error out on invalid kspace mesh settings. make coulomb and dispersion settings consistent
2019-06-05 01:10:44 -04:00
92f078cfff
nicer typesetting of "none, zero, hybrid" potential styles in commands lists
2019-06-04 22:29:25 -04:00
708052dc81
reaxc/qeq optimization - using kokkos hierarchical parallelism
2019-06-04 14:22:43 -07:00
0849e03d1b
Merge pull request #1490 from akohlmey/next_version
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Step version number for stable release
2019-06-04 15:23:13 -04:00
045c312c49
Merge pull request #1489 from akohlmey/cmake-2.8-compatibility
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Change test for OpenMP default setting to be compatible with CMake 2.8.x
2019-06-04 11:03:22 -04:00
47c6cd86f2
Merge pull request #1477 from jrgissing/bond/react-reaction_topology_overflow
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Implement fix bond/react reaction topology overflow checks
2019-06-04 11:02:57 -04:00
27cd78b96d
Merge pull request #1488 from akohlmey/doc-removed-features
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Document removed features
2019-06-03 22:58:20 -04:00
dd97a7540e
Merge pull request #1486 from sstrong99/patch-1
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Fix error in E3B documentation
2019-06-03 22:58:02 -04:00
272c536326
use 3 letters for month only
2019-06-03 22:52:40 -04:00
0b13fbe733
step version number for stable release
2019-06-03 22:47:44 -04:00
960a975e2a
Added compact arrays, removed unused openmp stuff
2019-06-03 19:50:40 -06:00
021f0c1fc6
use consistent variable evaluation in if()
2019-06-03 19:50:48 -04:00
