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1107 Commits

Author SHA1 Message Date
Axel Kohlmeyer ec6d3586ce
require at least python 3.5 for building docs and import CMake improvements from progguide branch 2020-06-13 01:20:24 -04:00
Richard Berger cf5fa3959c
Add first version of whitespace utility 2020-06-12 21:52:51 -04:00
Axel Kohlmeyer b246c96056
remove duplicate package name 2020-06-12 06:36:44 -04:00
Axel Kohlmeyer d61d8899ff
Merge branch 'fetch-potentials' into feature-cnt 2020-06-12 05:54:45 -04:00
Axel Kohlmeyer cf5c748fb4
Merge branch 'master' into feature-cnt 2020-06-12 05:53:17 -04:00
Axel Kohlmeyer b9303378ac
move pair style mesocnt from USER-MISC to (upcoming) USER-MESONT package 
the remaining documentation and README files will be updated once USER-MESONT is integrated
 2020-06-11 17:41:19 -04:00
Axel Kohlmeyer 1a1cc99144
use correct expression for source folder. small output tweak. 2020-06-10 12:41:20 -04:00
Axel Kohlmeyer 6891fa2610
update a few URLs to use https: instead of http: 2020-06-10 12:34:09 -04:00
Axel Kohlmeyer f36a84bdd3
add CMake support for fetching external potential files 2020-06-10 12:29:48 -04:00
Richard Berger e47d48eed8
Change output message and use list(APPEND) 2020-06-09 12:10:35 -04:00
Richard Berger 954f728225
Always set CMAKE_LIBRARY_PATH if environment variable LIBRARY_PATH is set 
This resolves issues such as CUDA_CUDA_LIBRARY NOTFOUND if LIBRARY_PATH is
set to the CUDA stubs folder, but ignored by CMake.
 2020-06-09 11:30:54 -04:00
Axel Kohlmeyer 78f030a07a
test for *cubin.h files in lib/gpu that conflict with cmake compilation 2020-06-09 07:32:49 -04:00
Axel Kohlmeyer 2a4bd9ef53
small tweaks and documentation update to coverage cleaning targets 2020-05-29 08:33:34 -04:00
Axel Kohlmeyer 30020594df
add custom target to remove/reset collected coverage data 2020-05-29 08:23:25 -04:00
Richard Berger 0c503ab122
Move coverage html into folder 2020-05-29 08:23:08 -04:00
Christoph Junghans 042cfc521b cmake: allow to overwrite GTest URL for offline machines 2020-05-24 19:38:19 -06:00
iafoss 4868f5fdfc update 2020-05-20 22:04:00 -04:00
Axel Kohlmeyer 8691579def
Merge pull request #2098 from lammps/unittest 
Add first part of an integrated unit test framework
 2020-05-20 15:44:52 -04:00
Axel Kohlmeyer 58ca1dcf8e
Merge pull request #2094 from akohlmey/collected-small-changes 
Collected small changes and bug fixes for the next patch release
 2020-05-20 14:33:34 -04:00
iafoss 35f7aa810d update 2020-05-20 00:33:36 -04:00
iafoss bddd6d5e84 update 2020-05-19 23:19:49 -04:00
Axel Kohlmeyer c04a71a239
add unit test framework for pair, bond, angle styles from progguide branch 2020-05-19 22:24:31 -04:00
Axel Kohlmeyer 48a9e0d732
consolidate setting CMake policy CMP0074 into main cmake file 2020-05-19 15:20:41 -04:00
Axel Kohlmeyer 16db223d03
update test for whether to set CMake policy CMP0074 is needed. 2020-05-19 11:53:47 -04:00
iafoss ed43c1e22b Merge branch 'master' into feature-cnt 2020-05-18 18:23:16 -04:00
Axel Kohlmeyer 93fe33553a
need to set CMake policy CMP0074 to NEW behavior also for finding TBB Malloc 2020-05-18 17:50:28 -04:00
iafoss e26be18b1e update 2020-05-18 17:28:48 -04:00
Christoph Junghans 6f0a56c176 cmake: fftw is now a private dep 2020-05-15 13:42:51 -06:00
Axel Kohlmeyer e36d2ce3e6
Do not use -ffast-math by default. Too large a chance of miscompiled code. 2020-05-14 20:48:43 -04:00
Richard Berger cbd4ce5130
Use absolute path to LAMMPS_DIR for collecting git info 2020-05-08 16:04:55 -04:00
Axel Kohlmeyer 3b77546eb9
Merge pull request #2069 from junghans/latte_v1.2.2 
latte: bump to v1.2.2
 2020-05-07 14:27:19 -04:00
Axel Kohlmeyer 5fa7e138ea
Merge pull request #2070 from junghans/kokkos_v3.1.01 
cmake: bump kokkos to v3.1.01
 2020-05-07 14:16:56 -04:00
Christoph Junghans 66994562e6 cmake: bump kokkos to v3.1.01 2020-05-05 11:46:09 -06:00
Christoph Junghans fe62e1dbc9 latte: bump to v1.2.2 2020-05-05 10:51:11 -06:00
Axel Kohlmeyer fc7b1dc4fd
Merge branch 'cmake_enable_chain.x' of github.com:junghans/lammps into cmake_enable_chain.x 2020-05-05 11:27:40 -04:00
Axel Kohlmeyer b933538dfa
tweak tbbmalloc search path for intel 19.1 compiler 2020-05-05 11:27:19 -04:00
Christoph Junghans 8a114fca97 cmake: include where it is used 2020-05-05 08:53:49 -06:00
Axel Kohlmeyer 9708b58939
check for fortran instead of directly enabling it 2020-05-05 10:41:18 -04:00
Axel Kohlmeyer bcd50646b4
don't enable fortran if the generator does not support it. 2020-05-05 10:23:04 -04:00
Christoph Junghans b5af7da2c6 cmake: enable Fortran before checking for the compiler 2020-05-05 07:10:42 -06:00
Axel Kohlmeyer 71ab9dc02b
Merge pull request #2049 from rbberger/singularity_container_update 
Singularity container update
 2020-05-04 17:27:54 -04:00
Axel Kohlmeyer 61284891ee
add a few more packages to the "most" preset 2020-05-03 05:04:07 -04:00
Axel Kohlmeyer f1e1644fe1
fix typo that resulted in LAPACK not being properly linked with USER-ATC 2020-05-03 04:55:25 -04:00
Axel Kohlmeyer d811fd0da7
skip building chain.x, if no Fortran compiler is available 2020-05-03 04:23:52 -04:00
Axel Kohlmeyer fdb4ba51da
add patch to VORONOI package external build so it will compile with BSD make 2020-05-03 04:04:02 -04:00
Axel Kohlmeyer f5be3ccab4
add the check for MPI in USER-ATC at the correct location 2020-05-03 03:06:41 -04:00
Axel Kohlmeyer 863b50501c
port MPI stubs workaround to USER-ATC 2020-05-03 02:49:52 -04:00
Axel Kohlmeyer 696308a760
set cmake policy to honor HDF5_ROOT and NETCDF_ROOT. search for parallel NetCDF only with parallel builds 2020-04-29 22:39:33 -04:00
Christoph Junghans 1adda03202 cmake: only install shared lib and friends 2020-04-29 18:06:33 -06:00
Christoph Junghans 600d357155 cmake: disable installing of static libs 2020-04-29 16:26:56 -06:00
Christoph Junghans ef3e071067 GPU.cmake: localize hackery 2020-04-28 07:43:31 -06:00
Christoph Junghans 24fe5bc187 cmake: reenable CMAKE_TUNE_FLAGS check 2020-04-28 06:03:34 -06:00
Axel Kohlmeyer 6be36196da
explicitly include STUBS MPI headers for serial compile since we seem to pick up the OpenMP ones otherwise 2020-04-28 01:36:21 -04:00
Axel Kohlmeyer 705c10ef47
restore original command 2020-04-28 01:12:49 -04:00
Axel Kohlmeyer d931365e4e
fix typos 2020-04-28 01:11:54 -04:00
Axel Kohlmeyer d3017744a9
updates for building with hip 2020-04-28 00:39:11 -04:00
Axel Kohlmeyer b362a06ca3
(temporarily) disable CMAKE_TUNE_FLAGS verification script code 2020-04-27 23:17:43 -04:00
Axel Kohlmeyer dd5ebb0a81
add preset to compile with hcc 2020-04-27 22:30:17 -04:00
Axel Kohlmeyer 29d667721a
tweak GPU.cmake so that hip_get_devices compiles and links 2020-04-27 22:29:41 -04:00
Axel Kohlmeyer 5006c2c329
Merge branch 'latte_super_build' of github.com:junghans/lammps into collected-small-changes 2020-04-27 21:19:45 -04:00
Axel Kohlmeyer 74e8505a1f
Merge branch 'master' into collected-small-changes 2020-04-27 16:57:47 -04:00
Axel Kohlmeyer 0f28e0eb0f
Merge pull request #2030 from lammps/revert-2018-cmake_kim-api_find 
Revert "cmake: move kim-api detection to cmake config"
 2020-04-27 16:16:55 -04:00
Axel Kohlmeyer 0a9bed0ca6
Merge branch 'cmake_clean_up_plumed' of github.com:junghans/lammps into collected-small-changes 2020-04-27 16:07:52 -04:00
Christoph Junghans 281c105a34 KIM.cmake: add workaround for <cmake-3.12 2020-04-26 12:02:18 -06:00
Christoph Junghans d092b24c2e
Revert "cmake: move kim-api detection to cmake config" 2020-04-26 11:56:48 -06:00
Axel Kohlmeyer 9a5b7141af
move MPI compilation variable definitions workaround to MPI4WIN.cmake 2020-04-26 00:14:27 -04:00
Axel Kohlmeyer e5360bb68a
Merge remote-tracking branch 'github/cmake_latte_link_fix' into collected-small-changes 2020-04-25 23:07:58 -04:00
Axel Kohlmeyer 758a27c1e7
update MPI detection and handling of MPI to not automatically assume that a windows target means cross-compiling 2020-04-25 22:06:36 -04:00
Christoph Junghans 7fd50045fe USER-PLUMED: remove unused defines 2020-04-25 10:16:58 -06:00
Christoph Junghans 5308b00c7b
Update LATTE.cmake 2020-04-25 07:28:16 -06:00
Christoph Junghans bac681b9dc cmake: fix linkage against external latte 2020-04-24 20:51:58 -06:00
Axel Kohlmeyer 72ff0dd87d
Merge pull request #2004 from stanmoore1/kk_3.1 
Update Kokkos library in LAMMPS to v3.1
 2020-04-24 18:35:53 -04:00
Axel Kohlmeyer 4890c328d9
add comment to trigger jenkins rerun 2020-04-24 13:21:38 -04:00
Christoph Junghans 68dd6d0f19 cmake: move kim-api detection to cmake config 2020-04-23 09:20:38 -06:00
Christoph Junghans 623f03e322 cmake: add support for latte super-build 2020-04-22 14:21:34 -06:00
Axel Kohlmeyer 0f9d8efe69
state in external Kokkos error message the version 3.1 or later is required 2020-04-21 12:50:27 -04:00
Axel Kohlmeyer 8c54507371
forward Kokkos library variables from CMake configuration for LAMMPS to the downloaded Kokkos library build 2020-04-16 16:46:27 -04:00
Axel Kohlmeyer 850bee2331
update KOKKOS.cmake for Kokkos 3.1. no more patch needed. 2020-04-16 15:39:53 -04:00
Axel Kohlmeyer bc3fe80b28
Merge pull request #1997 from giacomofiorin/lepton-windows-defines 
Defines to build and link the Lepton library with MSVC
 2020-04-15 15:56:48 -04:00
Axel Kohlmeyer f5733ccd75
Merge pull request #1978 from evoyiatzis/class2_cs 
core-shell version of pair_style lj/class2/coul/long
 2020-04-14 22:59:46 -04:00
Axel Kohlmeyer 567147cf78
rename DEFAULT_PACKAGES to STANDARD_PACKAGES and ACCEL_PACKAGES to SUFFIX_PACKAGES for clarity 2020-04-14 22:37:39 -04:00
Axel Kohlmeyer e5842e9236
must handle CORESHELL as ACCEL_PACKAGE because of the dependency tracking 2020-04-14 22:34:07 -04:00
Axel Kohlmeyer 8daf0c56d2
Merge pull request #1996 from lammps/junghans_more_cmake_cleanup 
cmake: improve exported target
 2020-04-14 21:25:12 -04:00
Richard Berger 0afa9e60f9 Fix installation of lammps.py with CMake 
In CMake 3.10 the PythonInterp module defined PYTHON_EXECUTABLE.  Since CMake
3.12 the Python module defines Python_EXECUTABLE.

Since the rest of the code was using PYTHON_EXECUTABLE and expecting it to be
defined, no matter which version, in newer versions of CMake this would lead to
lammps.py not being installed at all.

This commit changes the LAMMPS CMake files to use the newer variable name and
sets Python_EXECUTABLE in older versions if needed.
 2020-04-14 17:45:49 -04:00
Giacomo Fiorin 250e3892f8 Add defines to build Lepton with MSVC and CMake 2020-04-14 17:40:50 -04:00
Christoph Junghans f5eb1c5b9d cmake: OpenMP dep is not public 2020-04-14 15:15:16 -06:00
Christoph Junghans dcbf9f7d17 cmake: improve exported target 2020-04-14 12:16:28 -06:00
Axel Kohlmeyer 7d71d5bfb3
Merge pull request #1981 from akohlmey/simplify_build_choices 
Simplify choices for building LAMMPS and add some howtos for CMake and getting stack traces
 2020-04-14 10:57:54 -04:00
Axel Kohlmeyer 4ded155cf2
simplify directory creation and copying of static content 2020-04-14 00:31:45 -04:00
Axel Kohlmeyer 872f15f2be
remove no longer needed include 2020-04-14 00:30:53 -04:00
Axel Kohlmeyer a3c5751faf
BUILD_LIB variable has been removed from CMake 2020-04-13 23:40:36 -04:00
Axel Kohlmeyer e09349bc91
update CMake documentation build for recent changes to the html doc build procedure 2020-04-13 22:41:49 -04:00
Axel Kohlmeyer c6fe20d93b
remove obsoleted file 2020-04-13 20:35:06 -04:00
Axel Kohlmeyer 74143a3d89
Merge branch 'master' into simplify_build_choices 2020-04-13 11:02:35 -04:00
Axel Kohlmeyer 4abff7b4d3
Merge pull request #1986 from akohlmey/correct-kokkos-docs 
Update docs and CMake scripts for Kokkos 3.0+
 2020-04-13 11:01:26 -04:00
Axel Kohlmeyer 8b1c6cb279
Merge branch 'omp4-compat' into correct-kokkos-docs 2020-04-12 01:44:47 -04:00
Axel Kohlmeyer 5542ad31dc
Merge branch 'master' into simplify_build_choices 
# Conflicts:
#	cmake/Modules/Packages/GPU.cmake
 2020-04-11 21:31:07 -04:00
Axel Kohlmeyer 3fa7265ff8
modernize CMake script code and add version tests for Clang and Intel to switch to OpenMP4 semantics 2020-04-11 18:35:37 -04:00
Axel Kohlmeyer b83840c2f8
Merge remote-tracking branch 'github/junghans-CMake-typo' into correct-kokkos-docs 2020-04-10 22:29:19 -04:00
Axel Kohlmeyer 9bf31a66fd
select compute capability 5.0 as default for Kokkos+CUDA preset. 2020-04-10 22:28:21 -04:00
Axel Kohlmeyer 340a2e719d
be verbose about automatically enabling Kokkos_ENABLE_CUDA_LAMBDA 2020-04-10 22:27:42 -04:00
Richard Berger d2c4ade697 Add HIP_USE_DEVICE_SORT CMake option 2020-04-10 18:22:43 -04:00
Richard Berger 4f8a1583b9 Restore --arch line removed during debugging 2020-04-10 14:25:46 -04:00
Richard Berger 195e453d17 Add HIP configuration output 2020-04-10 14:24:26 -04:00
Richard Berger b7a2b375c6 Add includes and linked libs for HIP_PLATFORM=nvcc 
Do not set CMAKE_CXX_COMPILER=hipcc in the NVCC case since it causes
all sorts of problems. Instead we use the regular host compiler and
set the necessary include and link paths.
 2020-04-10 12:45:39 -04:00
Axel Kohlmeyer df2ddcc98a
provide 3 presets for KOKKOS compilation: serial, openmp, cuda 2020-04-10 12:16:56 -04:00
Axel Kohlmeyer 28379e145f
set using C++11 w/o extensions globally. move KOKKOS only checks to KOKKOS.cmake 2020-04-10 12:16:24 -04:00
Axel Kohlmeyer 469a4f15b7
some tweaks to simplify building the KOKKOS package and to enforce consistent behavior 2020-04-09 22:51:52 -04:00
Axel Kohlmeyer e39faf4f48
handle change in capitalization of Kokkos variables after upgrade to v3.0 2020-04-09 22:30:48 -04:00
Axel Kohlmeyer 2becc27aa4
remove a few more BUILD_LIB uses 2020-04-09 21:24:00 -04:00
Axel Kohlmeyer 16fa45fef3
Merge remote-tracking branch 'github/junghans-CMake-typo' into simplify_build_choices 2020-04-09 17:59:53 -04:00
Christoph Junghans 3c0dae3bc5 cmake: fix install error for shared libs 2020-04-09 14:05:48 -06:00
Axel Kohlmeyer bd7a906838
Merge remote-tracking branch 'github/junghans-CMake-typo' into simplify_build_choices 2020-04-09 15:27:30 -04:00
Christoph Junghans 874ef6afc1 cmake: add error when trying to install downloaded libs 2020-04-09 12:36:57 -06:00
Richard Berger 6381940b9a Attempt to get ROCm CUDA working with CMake 2020-04-09 13:53:41 -04:00
Axel Kohlmeyer 07d31f4643
remove LAMMPS_LIB_SUFFIX variable and use LAMMPS_MACHINE instead. 
we are now always building the executable and the library and thus they should have a consistent suffix or none.
 2020-04-09 10:42:11 -04:00
Axel Kohlmeyer 69a38115ce
Merge remote-tracking branch 'github/junghans-CMake-typo' into simplify_build_choices 2020-04-09 09:44:12 -04:00
Christoph Junghans 8dfc6cdef4 Testing.cmake: some clean up 2020-04-09 07:40:17 -06:00
Christoph Junghans d6aede2549 LAMMPSConfig.cmake: fixed for disabled PKG_SPACE 2020-04-09 07:27:27 -06:00
Axel Kohlmeyer 32eeffe84d
Merge remote-tracking branch 'github/junghans-CMake-typo' into simplify_build_choices 2020-04-09 08:57:42 -04:00
Christoph Junghans ed0971d663
cmake: fix a typo 2020-04-09 05:44:57 -06:00
Michael Lamparski 0fa6472c51
Merge branch 'master' into omp4-compat 2020-04-08 23:13:05 -04:00
Axel Kohlmeyer f3a280a9f4
fix typo 2020-04-08 18:49:16 -04:00
Axel Kohlmeyer e5b521e011
remove BUILD_EXE and BUILD_LIB options from CMake files. we always build both. 2020-04-08 18:31:46 -04:00
Richard Berger 1c94415d1f Remove whitespace 2020-04-08 13:57:12 -04:00
Richard Berger 438ee4d75b Merge remote-tracking branch 'origin/master' into gpu_hip 2020-04-08 13:49:41 -04:00
Axel Kohlmeyer 459c1bbf63
Merge branch 'master' into cmake_clean_up 2020-04-07 16:17:33 -04:00
Christoph Junghans 4b6dcb3452 LAMMPSConfig.cmake.in: add support for some more packages 2020-04-06 14:51:44 -06:00
Christoph Junghans 5da96f4574 LAMMPSConfig.cmake: add support for PKG_USER-SCAFACOS and PKG_PYTHON 2020-04-06 12:10:39 -06:00
Christoph Junghans 6c8161b2a3 cmake: remove wrongly added warning about downloading 2020-04-06 12:10:00 -06:00
Christoph Junghans 73aeb74c2a LAMMPSConfig: more fixes for static liblammps 2020-04-05 20:51:02 -06:00
Christoph Junghans 2d92d8f8c6 LAMMPSConfig.cmake: fix linking against FFTW3 2020-04-05 20:06:56 -06:00
Christoph Junghans f0817321f9 LAMMPSConfig.cmake.in: improve static lib case 2020-04-05 19:52:28 -06:00
Christoph Junghans d8402b6249 KIM.cmake: doesn't require MPI 2020-04-05 19:24:12 -06:00
Christoph Junghans b9c747b680 KIM.cmake: indentation 2020-04-05 19:01:17 -06:00
Christoph Junghans d568fea7c3 cmake: derive LAMMPS_API_DEFINES from lammps target properties 2020-04-05 18:58:16 -06:00
Christoph Junghans 1b87ce04ee cmake: fix a typo 2020-04-05 15:40:15 -06:00
Christoph Junghans ac393ca38d GPU.cmake: use OpenCL imported target 2020-04-05 15:37:17 -06:00
Christoph Junghans a77166379b cmake: remove old comment 2020-04-05 15:23:23 -06:00
Christoph Junghans 6b199f502c cmake: add error for downloading with <=cmake-3.11 2020-04-05 15:14:30 -06:00
Christoph Junghans 9003553384 cmake: move OpenCL handling under Windows in GPU.cmake 2020-04-05 15:12:40 -06:00
Christoph Junghans e18439f387 cmake: make more include files consistent 2020-04-05 15:03:25 -06:00
Christoph Junghans 1988a2a725 cmake: make USER-H5MD.cmake consistent 2020-04-05 14:58:54 -06:00
Christoph Junghans 9aa6d04997 cmake: move if(PKG_) out of cmake file 2020-04-05 14:57:06 -06:00
Christoph Junghans 5411ae698f KSPACE.cmake: use MKL imported target 2020-04-05 14:39:13 -06:00
Christoph Junghans e8317b2f6b cmake: don't use PythonInterp on new cmake 2020-04-05 11:53:43 -06:00
Christoph Junghans 909b2dcff8 PYTHON.cmake: don't use PythonLibs on new cmake 2020-04-05 11:43:54 -06:00
Christoph Junghans 6f5fcd66ac cmake: check flags in CMAKE_TUNE_FLAGS 2020-04-05 08:58:34 -06:00
Axel Kohlmeyer 4e0eb0c501
no more need to set compiler flags for intel compiler in preset 2020-04-03 21:24:45 -04:00
Christoph Junghans 5c0e8a6b0d cmake: add options to summary 2020-04-03 15:24:11 -06:00
Christoph Junghans c54bb316b8 USER-INTEL.cmake: remove duplicated injection of GNU flags 2020-04-03 14:25:43 -06:00
Christoph Junghans 1daa4ce374 USER-INTEL.cmake: add_compile_options -> target_compile_options 2020-04-03 14:24:27 -06:00
Christoph Junghans 9df26bca55 cmake: export lmp executable as well 2020-04-03 13:39:28 -06:00
Christoph Junghans cab260f3ab cmake: fix mpi default on Windows 2020-04-03 09:57:14 -06:00
Christoph Junghans b83c98db14 USER-INTEL.cmake: clean up, create imported targets 2020-04-03 09:50:28 -06:00
Christoph Junghans a2353dfc50 cmake: removed unused FindTBB.cmake 2020-04-03 09:25:09 -06:00
Christoph Junghans bdc83020f0 cmake:LAMMPS::MPI -> MPI::MPI_CXX 2020-04-03 09:24:47 -06:00
Axel Kohlmeyer 8bcdc86d0f
properly pass --enable-stdcall-fixup when linking on windows with mingw cross-compiler 2020-04-03 10:16:20 -04:00
Christoph Junghans 2df524d782 USER-INTEL.cmake: fix TBB_MALLOC warning 2020-04-03 07:23:03 -06:00
Richard Berger 1e224611ca Add preliminary CMake support to GPU HIP port 2020-04-02 17:59:45 -04:00
Richard Berger 1ec91bc214 Add CMake function GenerateBinaryHeader to replace xxd steps 2020-04-02 14:22:04 -04:00
Christoph Junghans 9e563da3eb USER-PLUMED.cmake: use imported targets 2020-04-02 11:38:18 -06:00
Christoph Junghans a4a4562b03 KIM.cmake: remove _KIM_LIBDIR workaround 2020-04-01 11:56:34 -06:00
Christoph Junghans 0358e9c4c9 KIM.cmake: switch to imported targets 2020-04-01 11:46:01 -06:00
Christoph Junghans e5c5645520 MSCG.cmake: create imported target for downloaded mscg 2020-04-01 10:36:07 -06:00
Christoph Junghans 7059996356 USER-SCAFACOS.cmake: use imported target for downloaded scafacos 2020-04-01 09:02:51 -06:00
Christoph Junghans 9574a18a73 USER-SMD.cmake: use imported target for downloaded eigen3 2020-04-01 08:09:56 -06:00
Christoph Junghans 22b90413d5 LATTE.cmake: create and use imported target 2020-04-01 07:27:58 -06:00
Christoph Junghans 4202b4649b KOKKOS.cmake: create imported target for internal kokkos 2020-03-31 20:36:26 -06:00
Christoph Junghans 2f4571e31d VORONOI.cmake: create imported target for internal voro 2020-03-31 20:00:17 -06:00
Christoph Junghans b645800537 cmake: mark MPI::MPI_CXX global 2020-03-31 19:59:33 -06:00
Christoph Junghans 099880e91b cmake: add missing size defines 2020-03-31 16:35:28 -06:00
Christoph Junghans 53ce24fac1 cmake: remove LAMMPS_USE_MPI4WIN hacks 2020-03-31 16:12:16 -06:00
Christoph Junghans 041941ed81 MPI4WIN.cmake: remove duplicated -D 2020-03-31 15:37:39 -06:00
Christoph Junghans 05ecda3748 cmake: try to fix MPI4WIN build 2020-03-31 15:06:40 -06:00
Christoph Junghans ef0df90b48 Merge branch 'master' into cmake_clean_up 2020-03-31 14:42:28 -06:00
Christoph Junghans 119ba61c09 cmake: fix MPI linkage 2020-03-31 08:23:59 -06:00
Christoph Junghans cfd8ea1e36
KOKKOS.cmake: added missing default. 2020-03-30 13:53:26 -06:00
Christoph Junghans 1ceb335059
KOKKOS.cmake: make doc more clear 2020-03-30 12:29:19 -06:00
Christoph Junghans 802909386b
KOKKOS.cmake: fix a typo 2020-03-30 12:28:24 -06:00
Christoph Junghans dd7cb2b770 cmake: fix up kokkos-3.0 update 2020-03-30 11:51:30 -06:00
Axel Kohlmeyer 3806222e04
make configuations summary more consistent, recover defines 2020-03-30 10:25:04 -04:00
Christoph Junghans fa2df0df0f cmake: clean up header install 2020-03-28 15:42:51 -06:00
Christoph Junghans b331b2db10 cmake: make incl. dir work under windows as well 2020-03-28 09:30:02 -06:00
Christoph Junghans 4aadb554a3 cmake: replace incl. dir hack by even better hack 2020-03-28 08:43:13 -06:00
Christoph Junghans fb9f31580c cmake: install mpi.h in mpi/ subdir 2020-03-28 08:08:26 -06:00
Christoph Junghans 635cca1e8d cmake: add info.h to install 2020-03-28 07:39:30 -06:00
Axel Kohlmeyer c4440be392
there are no more fortran sources in "simple" package libraries 2020-03-27 22:12:40 -04:00
Christoph Junghans 89eb5fc65a cmake: fix build for shared libs 2020-03-27 15:35:05 -06:00
Christoph Junghans 055764c20a cmake: install exceptions.h as well 2020-03-27 15:20:10 -06:00
Christoph Junghans 16ac65e8cf cmake: make mpi public again 2020-03-27 15:01:51 -06:00
Christoph Junghans e88e8bdabe cmake: improve install of support libs 2020-03-26 15:00:46 -06:00
Christoph Junghans 897f5b19be cmake: improve exported target a bit 2020-03-26 08:41:05 -06:00
Christoph Junghans 73b8c5ec6b USER-PLUMED.cmake: fix fftw3 linkage 2020-03-25 19:46:10 -06:00
Christoph Junghans a08cf6d609 cmake: mpi_stubs needs to be public 2020-03-25 19:41:34 -06:00
Christoph Junghans b60acaa657 MESSAGE.cmake: fix up 2020-03-25 19:19:00 -06:00
Christoph Junghans 01a51d655c cmake: move kokkos to external project (part I) 2020-03-25 19:11:49 -06:00
Christoph Junghans af6849f783 cmake: fix up MESSAGE.cmake 2020-03-25 18:10:52 -06:00
Christoph Junghans 761de9b13c cmake: add more libs to export target 2020-03-25 18:05:36 -06:00
Christoph Junghans cad6332065 cmake: add gpu to export target 2020-03-25 18:01:01 -06:00
Christoph Junghans ad731869d7 cmake: fix atc compile 2020-03-25 16:18:19 -06:00
Christoph Junghans 568aaeca22 cmake: needs mpi 2020-03-25 15:04:20 -06:00
Christoph Junghans 1e59101606 cmake: fix exported target 2020-03-25 14:52:27 -06:00
Christoph Junghans ad37c0a806 USER-SMD.cmake: fix a typo 2020-03-25 14:42:23 -06:00
Christoph Junghans 2571b6058e LATTE.cmake: create and use imported target 2020-03-25 11:26:19 -06:00
Christoph Junghans 58c9c4c64b USER-H5MD.cmake: make hdf5 incldir public 2020-03-25 10:14:42 -06:00
Christoph Junghans b9131fcd18 Merge remote-tracking branch 'origin/master' into cmake_clean_up 2020-03-25 09:36:36 -06:00
Christoph Junghans ee3249676e cmake: use OpenMP imported target 2020-03-25 09:09:59 -06:00
Christoph Junghans 0e9f65e021 cmake: add exported target 2020-03-25 08:43:57 -06:00
Christoph Junghans b8464da71f cmake: remove FindLAMMPS.cmake 2020-03-25 07:45:21 -06:00
Christoph Junghans 0da108f06f cmake: remove last include_directories() call 2020-03-24 14:50:38 -06:00
Christoph Junghans 5eb77f2e9a FindNetCDF.cmake: fix target 2020-03-24 14:29:14 -06:00
Christoph Junghans 99d4a226b5 USER-NETCDF.cmake: create and use imported targets 2020-03-24 12:33:36 -06:00
Christoph Junghans f5279a291e USER-QUIP.cmake: create and use imported target 2020-03-24 12:23:39 -06:00
Christoph Junghans d19f112c75 MSCG.cmake: fix up imported target 2020-03-24 12:18:10 -06:00
Christoph Junghans 72c94f0fbf USER-SCAFACOS.cmake: use imported pkg-config target 2020-03-24 11:49:24 -06:00
Christoph Junghans d8b6d10f3b MSCG.cmake: create an use imported target 2020-03-24 11:42:36 -06:00
Christoph Junghans 33a57ed215 cmake: some more include_directories() -> target_include_directories() 2020-03-24 11:36:21 -06:00
Christoph Junghans 4736402dd9 cmake: atc needs mpi itself 2020-03-24 11:07:45 -06:00
Christoph Junghans 51eb865d63 VORONOI.cmake: use VORO imported target 2020-03-24 11:05:25 -06:00
Christoph Junghans 9b244b14a6 atc: needs lammps.h 2020-03-24 10:56:49 -06:00
Christoph Junghans 31930139c6 USER-SMD.cmake: use Eigen3 imported target 2020-03-24 10:49:13 -06:00
Christoph Junghans f2ab654662 cmake: some include_directories() -> target_include_directories() 2020-03-24 10:41:19 -06:00
Christoph Junghans 572502b33d cmake: add_definitions() -> target_compile_definitions() 2020-03-24 09:35:57 -06:00
Christoph Junghans e76afb33ed cmake: update to new target_link_libraries() signature 2020-03-23 12:06:58 -06:00
Christoph Junghans d92b9ba8d0 cmake: mpi needs to be public due to DSO 2020-03-23 08:51:29 -06:00
Christoph Junghans 9b8266173f cmake: JPEG imported target is >=cmake-3.12 only 2020-03-23 08:23:16 -06:00
Christoph Junghans 6ee25db32a cmake: fftw needs to be public due to DSO 2020-03-23 08:00:51 -06:00
Christoph Junghans a42f7163d2 cmake: move include up 2020-03-22 21:29:15 -06:00
Axel Kohlmeyer 98bfbbd576
fix typo in CMake module 2020-03-22 22:21:12 -04:00
Christoph Junghans 591212af3a cmake: add back include path for now 2020-03-22 19:57:48 -06:00
Christoph Junghans 3076e26707 cmake: create imported target for FFTW 2020-03-22 19:20:00 -06:00
Christoph Junghans 0e3f4f3de2 cmake: remove LAMMPS_DEPS 2020-03-22 19:07:23 -06:00
Christoph Junghans 5828815b3e cmake: remove LAMMPS_LINK_LIBS 2020-03-22 18:55:53 -06:00
Christoph Junghans cd89a7c4b7 cmake: fix renamed target for exe 2020-03-22 18:03:07 -06:00
Christoph Junghans 62cb760ee2 cmake: remove LIB_SOURCES and LMP_SOURCES 2020-03-22 14:42:29 -06:00
Axel Kohlmeyer 79b84c0847
more thorough checking if BUILD_OMP may be enabled by default. we need the OpenMP runtime, too. 2020-03-22 15:44:28 -04:00
Michael Lamparski 6563331d6e rename to LAMMPS_OMP_COMPAT, improve docs 2020-03-20 13:21:21 -04:00
Michael Lamparski 9a1b4a8edb Add infrastructure for openmp4 compat 2020-03-20 12:46:24 -04:00
Axel Kohlmeyer 9cfa5506fd
flags may be empty, compiler never, if used 2020-03-19 16:46:46 -04:00
Axel Kohlmeyer 9397a763e2
tweak MinGW preset settings to reduce linker warnings 2020-03-19 16:45:22 -04:00
Christoph Junghans a541434e0a cmake: remove hard-coded liblinalg 2020-03-19 13:49:13 -06:00
Axel Kohlmeyer 61ebf897e4
expand comment about MinGW cross-compiler hack 2020-03-19 13:31:23 -04:00
Axel Kohlmeyer 38edf20d08
add CMake support for building LAMMPS for windows with MPI 
- Handle the MPI support as an External project.
- Also we can enable a few more packages now, that depend on MPI
- Improved dependency tracking for parallel builds
- cross compiler build can now also work with ninja
 2020-03-19 10:46:42 -04:00
Axel Kohlmeyer b1af0a5bd8
add workaround in CMake support for building with MinGW cross-compilers 2020-03-19 09:00:36 -04:00
Axel Kohlmeyer 3bd529342e
cross-compilation improvements 2020-03-19 09:00:36 -04:00
Axel Kohlmeyer 5fbb1fa331
small tweak to MinGW preset and correct corresponding entry in documentation 2020-03-19 09:00:36 -04:00
Axel Kohlmeyer 130113927b add new preset "intel" to enable Intel compilers. Tweak Clang settings 2020-03-19 00:22:41 -04:00
Axel Kohlmeyer 2714fad178
Merge branch 'master' into collected-small-changes 
# Conflicts:
#	doc/src/Build_development.rst
 2020-03-18 20:59:16 -04:00
Axel Kohlmeyer d1388b4ea8
Merge pull request #1941 from e-kwsm/typo 
Fix typos in comments and output.
 2020-03-18 20:24:06 -04:00