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574 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
Axel Kohlmeyer 4cee333c07
need to use C++ compiler when checking for includes 
this is the same bugfix as in PR #1504
 2019-06-11 07:12:39 -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
Ryan S. Elliott 99430767df Start devel of native support for KIM simulator models 
* CMake change to use KIM-API SimulatorModels branch
* Minimal changes to pair_kim to illustrate use of KIM API
  interface. Only c++ interface is implemented for development.
* Added example input: in.kim.simulator-model
 2019-04-30 21:48:50 -05:00
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
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
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 17cd650622
Merge branch 'master' into collected-small-changes 2019-03-29 11:35:15 -04:00
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 2ad9355140
Merge pull request #1383 from akohlmey/final-changes-for-patch 
Several small changes and tweaks for patch release
 2019-03-27 17:00:56 -04:00
Axel Kohlmeyer e63d2cee87
Merge pull request #1375 from akohlmey/install-python-for-cmake 
Refactor python module installer and add install-python target to CMake
 2019-03-27 16:47:25 -04:00
Axel Kohlmeyer 3867972ae8
make PYTHON_INSTDIR a cached variable and implement changes suggested by @junghans 2019-03-26 22:08:53 -04:00
Axel Kohlmeyer 07a6749ddc
install LAMMPS python module with either install-python or install target if prerequisites are given 2019-03-26 16:00:48 -04:00
Axel Kohlmeyer b0a07f189c
must use top-level dir to get the correct modified status 2019-03-25 21:18:17 -04:00
Axel Kohlmeyer 2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes 
Collected small changes for the next patch release
 2019-03-25 13:15:45 -04:00
Axel Kohlmeyer 5d54e888d5
Merge pull request #1371 from akohlmey/add-kim-query 
Add kim_query command to KIM package
 2019-03-25 13:15:20 -04:00
Christoph Junghans 414f9b25d1 cmake: move lmpgitversion generation to build phase 2019-03-23 08:01:41 -06:00
Axel Kohlmeyer 52f9e4a960
allow overriding the location of the molfile plugin headers with CMake 2019-03-22 14:11:02 -04:00
Axel Kohlmeyer e50c269a6b
add install-python target with suitable error message also when not building a shared library 2019-03-22 12:51:57 -04:00
Axel Kohlmeyer 04f999fdd6
add install-python target to CMake build system. decouple python module install from python package 2019-03-22 12:35:21 -04:00
Axel Kohlmeyer fed48427be
update lib/kim/Install.py to support md5 checksum. update CMake support as needed 2019-03-19 15:48:03 -04:00
Axel Kohlmeyer 4e632d1b79
implement another suggestion from @junghans 2019-03-06 17:32:08 -05:00
Axel Kohlmeyer 2918dae87e
correct variable name and path to find the local .git folder 2019-03-06 17:12:41 -05:00
Axel Kohlmeyer fe56cf04bc
simplify the detection of whether the source folder is checked out from a local git repo 2019-03-06 17:04:14 -05:00
Axel Kohlmeyer c5a3b034ce
implement various suggestions to improve the use of git information gathered 2019-03-05 17:29:34 -05:00
Axel Kohlmeyer 1e573bd557
when compiling LAMMPS in a git checkout, embed and print git branch and revision info into the executable 2019-03-05 08:35:53 -05:00
Axel Kohlmeyer 326a97624e
Merge pull request #1317 from ornladios/adios2-master 
USER-ADIOS package with ADIOS 2.x
 2019-02-27 17:24:12 -05:00
Ryan S. Elliott 54e5c76333 Bump KIM API version to 2.0.1 2019-02-27 15:50:08 -06:00
Axel Kohlmeyer e6df92e65a
Merge pull request #1011 from ellio167/kim-v2-update 
KIM v2 update
 2019-02-21 20:06:59 -05:00
Norbert Podhorszki 75fe967876 remove fluff about adios in CMakeLists.txt. 2019-02-20 09:02:24 -05:00
Norbert Podhorszki 9c52a37546 PIMPL implementation of USER-ADIOS to hide internal data from style header file 2019-02-20 09:02:24 -05:00
Norbert Podhorszki 24234d3a0b Fixed cmake build for ADIOS 2.x 2019-02-20 09:02:24 -05:00