jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
17,458 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

445 Commits

Author SHA1 Message Date
Axel Kohlmeyer dbafb92dd5
cmake minor cleanup and removal of redundant code and empty lines 2019-06-11 14:02:41 -04:00
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
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
Christoph Junghans 2ebc40deb3 cmake: check for immintrin.h 2019-06-05 11:13:48 -06:00
Axel Kohlmeyer 021f0c1fc6
use consistent variable evaluation in if() 2019-06-03 19:50:48 -04:00
Axel Kohlmeyer 5d96ecff25
fix typo 2019-06-03 19:44:40 -04:00
Axel Kohlmeyer c76b79f021
chance test for OpenMP default setting to be compatible with CMake 2.8.x 2019-06-03 19:36:28 -04:00
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 66d94572e0 Add missing includes to OpenCL CMake builds of re_squared and tersoff kernels 2019-04-30 01:37:27 -04:00
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 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 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 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 764fb2522b
abort already in cmake when including USER-INTEL with -DLAMMPS_BIGBIG 2019-04-02 11:21:25 -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 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
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 17cd650622
Merge branch 'master' into collected-small-changes 2019-03-29 11:35:15 -04:00