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504 Commits

Author SHA1 Message Date
Axel Kohlmeyer 9d51ee17b0
change the default for gcc 9.x and beyond to not enable OpenMP by default even if it is found to be supported 
this is so that using CMake by default will compile LAMMPS, since gcc 9.x
expects different sharing semantics for constants than previous versions.
 2019-05-30 22:23:50 -04:00
Axel Kohlmeyer daac3f7102
Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style 
Improved error messages when a style is not found
 2019-05-30 06:34:56 -04:00
Axel Kohlmeyer 4dc90b367e
Merge pull request #1458 from wmbrownIntel/user-intel-bigbig 
USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload.
 2019-05-14 15:09:06 -04:00
Axel Kohlmeyer a26dc1b356
allow using -DLAMMPS_BIGBIG also with CMake 2019-05-14 14:35:41 -04:00
Axel Kohlmeyer 66f7f2a5ef
pass more cmake settings to LATTE downloaded library build 2019-05-04 15:11:53 -04:00
Axel Kohlmeyer d7da1db745
teach CMake that verlet/lrt/intel depends on KSPACE 2019-05-01 08:20:24 -04:00
Richard Berger 7fbd409f5b Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code 2019-04-30 12:59:27 -04:00
Richard Berger 66d94572e0 Add missing includes to OpenCL CMake builds of re_squared and tersoff kernels 2019-04-30 01:37:27 -04:00
Eisuke Kawashima 2e9404acdf
Fix typo [skip ci] 2019-04-15 16:06:36 +09:00
Axel Kohlmeyer db74f14f33
Merge branch 'master' into report-uninstalled-pkg-style 
# Conflicts:
#	cmake/CMakeLists.txt
 2019-04-08 17:16:30 -04:00
Axel Kohlmeyer 69c1a7954a
correct test for leftovers from conventional builds 2019-04-08 17:14:59 -04:00
Axel Kohlmeyer dc40886d23
improve comments and formatting 2019-04-08 06:40:39 -04:00
Axel Kohlmeyer 6ee002d6cf
add cmake support for enhanced missing style error reports 2019-04-07 22:32:31 -04:00
Axel Kohlmeyer 8c4a497af4
set default to automatically download scafacos lib if not found 2019-04-07 06:10:39 -04:00
Axel Kohlmeyer e57e4a730b
more packages with default-to-download-if-lib-not-found 2019-04-07 00:45:57 -04:00
Axel Kohlmeyer 1dd21e6e0c
make downloaded LATTE library use the same BLAS/LAPACK as LAMMPS 2019-04-06 23:44:27 -04:00
Axel Kohlmeyer a6c9a782a4
add manpage for msi2lmp 2019-04-06 23:41:48 -04:00
Axel Kohlmeyer 3b43fc3ea7
install msi2lmp force field files and set environment variable, so they can be found automatically 2019-04-06 20:41:00 -04:00
Axel Kohlmeyer b25657c67b
trigger download by default if not found for LATTE package/library 2019-04-06 17:49:56 -04:00
Axel Kohlmeyer 72b69783de
add download-default-if-not-found logic to voro++ library for VORONOI package 2019-04-06 17:17:17 -04:00
Axel Kohlmeyer 59a4d42231
make default CMake setting for DOWNLOAD_KIM depend on whether the KIM API is found or not 2019-04-06 16:47:48 -04:00
Axel Kohlmeyer e8289b0024
Merge branch 'find-kim-fix' of https://github.com/ellio167/lammps into collected-small-changes 2019-04-06 16:28:48 -04:00
Ryan S. Elliott 47b7437976 Have FindKIM-API.cmake work in QUIET mode 2019-04-06 15:08:15 -05:00
Ryan S. Elliott 6643a4ec92 Fixup FindKIM-API.cmake and clean up some v2 remnants 2019-04-06 14:20:21 -05:00
Axel Kohlmeyer 9334c72c04
clang can be installed supporting OpenMP without having omp.h installed: add check 2019-04-06 08:59:06 -04:00
Axel Kohlmeyer f10534a721
add code to build msi2lmp with CMake 2019-04-05 23:56:23 -04:00
Axel Kohlmeyer d17553d8d2
add preset to make it easier to use clang with OpenMP and MPI 2019-04-05 16:52:28 -04:00
Axel Kohlmeyer c52a330a79
update USER-PLUMED support for version 2.5.1 and fix bug in Install.py script 2019-04-04 14:19:53 -04:00
Axel Kohlmeyer 7372e8fde1
must add STUBS_MPI to cslib includes when compiling without MPI 2019-04-03 00:41:03 -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 6411ff8359
transfer MPI/OpenMP selection from LAMMPS to downloaded Plumed library configuration 2019-04-02 17:25:26 -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 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 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 800f3a81b1
update documentation for changes in USER-INTEL support in CMake 2019-04-02 06:59:19 -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 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 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 b7aecc0d59
avoid linking with -ldl on windows, as it is not needed or supported 2019-04-01 17:22:53 -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