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16905 Commits

Author SHA1 Message Date
Axel Kohlmeyer cb5c3f900e
add minimal.cmake and most.cmake presets 2019-04-02 12:41:12 -04:00
Axel Kohlmeyer 74ce164457
restore lost edit to all_on.cmake and all_off.cmake that syncs the list of packages 2019-04-02 12:06:51 -04:00
Axel Kohlmeyer 3eab343821
give access to LAMMPS object and wrap in macros for optional exception handling 2019-04-02 11:49:08 -04:00
Axel Kohlmeyer fd7c680654
the lammps_gather_atom*() and lammps_scatter_atom() library functions are not compatible with -DLAMMPS_BIGBIG. divert to dummy functions resulting in error exists. 2019-04-02 11:39:46 -04:00
Axel Kohlmeyer 764fb2522b
abort already in cmake when including USER-INTEL with -DLAMMPS_BIGBIG 2019-04-02 11:21:25 -04:00
Axel Kohlmeyer ef184c9b1b
remove presets, that try to mimic settings from the conventional build, but make little sense with cmake 2019-04-02 09:34:03 -04:00
Axel Kohlmeyer 0ab65c0343
update docs for building LAMMPS for windows 2019-04-02 07:12:55 -04:00
Axel Kohlmeyer 800f3a81b1
update documentation for changes in USER-INTEL support in CMake 2019-04-02 06:59:19 -04:00
Axel Kohlmeyer 91f3a94851
fix typo in docs 2019-04-02 05:49:25 -04:00
Axel Kohlmeyer c044eeb482
update nolib.cmake and change it so it disables all packages requiring some external library or equivalent 2019-04-01 22:23:36 -04:00
Axel Kohlmeyer 2fc7395c14
add some comments to updated all-on / all-off presets 2019-04-01 22:22:31 -04:00
Axel Kohlmeyer 719a74a02f
must include omp.h header when using OpenMP API functions 2019-04-01 22:10:55 -04:00
Axel Kohlmeyer b1badb6555
update all-on and all-off presets for recently added and removed packages 2019-04-01 22:09:58 -04:00
Axel Kohlmeyer 200aa2d06f
missed a few packages in cross-compiler preset 2019-04-01 18:50:53 -04:00
Axel Kohlmeyer 3a0b108f91
reformat 2019-04-01 18:22:06 -04:00
Axel Kohlmeyer 76b848bb0a
include USER-INTEL, but need to disable support for LRT mode 2019-04-01 17:58:19 -04:00
Axel Kohlmeyer 35129c0881
posix_memalign() does not exist on windows, so we have to workaround using it with USER-INTEL 2019-04-01 17:51:53 -04:00
Axel Kohlmeyer 70ae5f41e3
tweaks for compiling USER-INTEL in cpu mode on Windows with GCC 2019-04-01 17:46:25 -04:00
Axel Kohlmeyer a7bb772db7
Merge branch 'refactor-user-intel-cmake' into collected-small-changes 2019-04-01 17:39:43 -04:00
Axel Kohlmeyer 8d8f0af7a6
add download flags to mingw preset 2019-04-01 17:38:53 -04:00
Axel Kohlmeyer d5aa60dbfe
skip inline function optimizations for windows when compiling with mingw 2019-04-01 17:23:27 -04:00
Axel Kohlmeyer b7aecc0d59
avoid linking with -ldl on windows, as it is not needed or supported 2019-04-01 17:22:53 -04:00
Axel Kohlmeyer 2e7316a9e3
fix another windows portability issue in USER-PTM by adding missing header include 2019-04-01 08:11:22 -04:00
Axel Kohlmeyer 7688ead60f
add pair style granular to pair style overview page in manual 2019-04-01 04:42:56 -04:00
Axel Kohlmeyer 3bf4cd9c01
major refactor of USER-INTEL support in CMake 
- decouple from USER-OMP
- decouple from OpenMP support
- make MKL and TBB optional
- support compilers other than Intel (but print warning about bad performance)
- expose Long-range thread support selection to CMake
- fix bugs and typos and add missing code, so that it actually compiles and includes all styles
 2019-03-31 17:17:07 -04:00
Axel Kohlmeyer 4d3c1785c6
add utility function to add custom integrate style 2019-03-31 17:12:11 -04:00
Axel Kohlmeyer fa407c05a1
neither KOKKOS nor USER-INTEL require OpenMP; they can be built without 2019-03-31 15:00:53 -04:00
Axel Kohlmeyer 971bce7428
address formatting issue in pair granular docs 2019-03-30 23:33:54 -04:00
Axel Kohlmeyer 5065350081
improve kim-query documentation 2019-03-30 23:19:31 -04:00
Axel Kohlmeyer 74489621c4
correct misleading indentation to follow syntax 2019-03-30 22:35:41 -04:00
Axel Kohlmeyer 585403d650
Merge pull request #1397 from ellio167/kim-api-fix-1396 
Rename FindKIM-API.cmake.in to FindKIM-API.cmake
 2019-03-30 22:00:17 -04:00
Ryan S. Elliott a28ae7c2c0 Rename FindKIM-API.cmake.in to FindKIM-API.cmake 
Fixes: #1396
 2019-03-30 13:56:02 -05:00
Axel Kohlmeyer 560ccb2719
Merge pull request #1387 from akohlmey/next-patch-release 
Step version string for next patch release
 2019-03-29 14:25:45 -04:00
Axel Kohlmeyer dd22b80a9d
Merge pull request #1393 from akohlmey/collected-small-changes 
Collected small changes
 2019-03-29 13:57:07 -04:00
Axel Kohlmeyer ff7f129a5d
remove trailing whitespace 2019-03-29 11:37:26 -04:00
Axel Kohlmeyer 17cd650622
Merge branch 'master' into collected-small-changes 2019-03-29 11:35:15 -04:00
Axel Kohlmeyer 4eafb624b7
Merge pull request #1392 from ellio167/kim-2.0.2 
Updates for kim-api-2.0.2 release
 2019-03-29 11:31:00 -04:00
Axel Kohlmeyer 677753731f
Merge pull request #1395 from vishalkenchan/fix_unset_variable 
Set Coulomb summation cutoff radii when it is explicitly specified
 2019-03-29 10:37:29 -04:00
Axel Kohlmeyer 30929d95e2
Merge pull request #1342 from dsbolin/gran_mods 
New generalized granular pair style added
 2019-03-29 10:37:07 -04:00
Axel Kohlmeyer 75382cf265
update documentation tweaks to run cleanly 2019-03-29 10:34:34 -04:00
Axel Kohlmeyer ff819be807
more 'war on tabs' 2019-03-29 10:21:44 -04:00
Axel Kohlmeyer 13255d6338
step version to 29 March 2019 2019-03-29 09:20:33 -04:00
Vishal Boddu 6a60dad2c3 Set Coulomb summation cutoff radii in the case it is explicitly specified. 2019-03-29 10:02:15 +01:00
Axel Kohlmeyer 1bf5047c7a
document new CUDA_MPS_SUPPORT option in CMake 2019-03-28 18:03:54 -04:00
Axel Kohlmeyer 747ddf2642
expose -DCUDA_PROXY define to CMake so that the GPU package can be used with nvidia MPS proxy server 2019-03-28 17:15:05 -04:00
Ryan S. Elliott 9d0e518cc5 Updates for kim-api-2.0.2 release 2019-03-28 15:35:22 -05:00
Axel Kohlmeyer 088a672196
replace (evil) tabs with (nice) spaces 2019-03-28 16:20:57 -04:00
Axel Kohlmeyer 30bca9f91e
force loading of Sphinx version 1.7.6 instead of 2.0.0 or later, so the spellchecker keeps working 2019-03-28 16:20:19 -04:00
Axel Kohlmeyer 93f531441a
Merge pull request #1388 from lammps/tiled-bug 
bug fix for tiled communication at cutoffs near box size
 2019-03-28 13:45:41 -04:00
Axel Kohlmeyer d71d12d2de
Merge pull request #1391 from akohlmey/more-small-changes 
Error out when per-atom stress is requested for USER-INTEL styles
 2019-03-28 13:45:10 -04:00