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16924 Commits

Author SHA1 Message Date
Axel Kohlmeyer f17aff6331
add some missing entries to src/USER-MISC/README 2019-04-03 00:24:36 -04:00
Axel Kohlmeyer 537704fdaa
eliminate the use of the "using" keyword in headers of the KOKKOS package 2019-04-03 00:13:52 -04:00
Axel Kohlmeyer 52a13f31b3
remove "using namespace" from header 2019-04-03 00:04:12 -04:00
Axel Kohlmeyer f02b364e6e
remove "using namespace" from header and include required header 2019-04-03 00:03:34 -04:00
Axel Kohlmeyer 40f1662c93
reduce compiler warnings 2019-04-02 23:44:00 -04:00
Axel Kohlmeyer 6cb120d691
get rid of "using" in USER-REAXC header 2019-04-02 23:20:53 -04:00
Axel Kohlmeyer a149fdb420
forgot MESSAGE package in all_on/off.cmake preset 2019-04-02 23:19:37 -04:00
Axel Kohlmeyer b1070f4703
must add USER-SCAFACOS to nolib.cmake preset, as it requires GSL 2019-04-02 23:10:59 -04:00
Axel Kohlmeyer 778537e734
update micelle example for improved reproducibility 2019-04-02 22:32:15 -04:00
Axel Kohlmeyer 921d3dadf8
Merge pull request #1400 from akohlmey/collected-small-changes 
Refactor USER-INTEL support in CMake and support Linux-2-Windows cross-compiling with CMake
 2019-04-02 17:48:21 -04:00
Axel Kohlmeyer bd923d8bd4
fix second typo in the same word. i need a break... :-( 2019-04-02 17:33:35 -04:00
Axel Kohlmeyer 6411ff8359
transfer MPI/OpenMP selection from LAMMPS to downloaded Plumed library configuration 2019-04-02 17:25:26 -04:00
Axel Kohlmeyer 4a003644fe
fix typo 2019-04-02 16:41:02 -04:00
Axel Kohlmeyer 365166fef0
print warning messages about calls to self only once 2019-04-02 16:01:42 -04:00
Axel Kohlmeyer 34b023456b
add message about -DLAMMPS_BIGBIG incompatibility of scatter/gather functions 2019-04-02 15:28:48 -04:00
Axel Kohlmeyer 978b52ee8c
add warning/status messages about skipping TBB malloc and MKL RNG 2019-04-02 15:06:56 -04:00
Axel Kohlmeyer 98bd720c68
improved formatting of cmake settings and presets related docs 2019-04-02 14:56:51 -04:00
Axel Kohlmeyer 4824992a1e
update documentation for recent changes to CMake presets 2019-04-02 14:31:13 -04:00
Axel Kohlmeyer 5a75125426
add some popular packages requiring libraries to most.cmake preset 2019-04-02 14:30:34 -04:00
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