jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
25,573 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

1107 Commits

Author SHA1 Message Date
Axel Kohlmeyer 3f685c346f
add doxygen integration with conventional and cmake doc build 2020-08-24 17:58:37 -04:00
Axel Kohlmeyer 3c7d59401c
Merge pull request #2107 from junghans/offline_gtest 
cmake: allow to overwrite GTest URL for offline machines
 2020-08-21 10:57:08 -04:00
Axel Kohlmeyer 8e74d5ad02
Eigen3 is now hosted at GitLab. The bitbucket repo is gone. Update URLs and MD5s 2020-08-18 21:29:43 -04:00
Axel Kohlmeyer 265b7cf11c
use new dependency resolver in pip for the documentation build virtual environment 2020-08-11 14:11:44 -04:00
Axel Kohlmeyer d09d40af9d
make check for alternate linke more restrictive: also check for linker binary. 2020-08-03 11:36:02 -04:00
Axel Kohlmeyer d0b6ce8284
displace target link options (if supported by CMake version) 2020-07-29 17:46:24 -04:00
Axel Kohlmeyer 1f1767f5af
convert linker choice to (advanced) choice. only for Clang and GNU at the moment 2020-07-29 17:36:34 -04:00
Axel Kohlmeyer 4d9781f9b6
fix typo an reorder 2020-07-29 11:10:14 -04:00
Axel Kohlmeyer 1677b76b6c
try using faster alternatives to GNU ld when building (many) test executables 2020-07-28 20:56:32 -04:00
Axel Kohlmeyer 39cefc4eb3
Merge pull request #2241 from yafshar/cmake 
Update the deprecated property and fix the empty value on macOS
 2020-07-20 12:23:20 -04:00
Yaser Afshar 05c0b5d5ce Update the deprecated property and fix the empty value on macOS 
The `IMPORTED_LINK_INTERFACE_LIBRARIES` is deprecated and is
updated to `INTERFACE_LINK_LIBRARIES` instead.
On macOS `CMAKE_THREAD_LIBS_INIT` is empty since empty the thread
functions are provided by the system libraries. To avoid getting
`set_target_properties called with incorrect number of arguments` error
message, we put it inside double quotes.
 2020-07-18 15:12:31 -05:00
Axel Kohlmeyer c5698ac994
Merge branch 'collected-small-fixes' of github.com:rbberger/lammps into collected-small-changes 2020-07-17 14:03:17 -04:00
Axel Kohlmeyer 73a076daf3
don't set CMAKE_TUNE_FLAGS to anything by default 2020-07-15 16:19:48 -04:00
Axel Kohlmeyer aa82608142
print warning for unknown/unsupported CUDA versions 2020-07-15 11:28:33 -04:00
Axel Kohlmeyer a082895b90
update CMake script for GPU package to include handling of Arch 8.0 and CUDA 11 2020-07-15 11:08:06 -04:00
Richard Berger fadfb1b482
Allow changing CMAKE_CXX_EXTENSIONS option to resolve #2079 2020-07-03 12:41:49 -04:00
Axel Kohlmeyer 8929ba42cd
enable exceptions by default when testing is enabled, so we can test for failures 2020-07-02 09:50:15 -04:00
Axel Kohlmeyer 66271448ae
Merge pull request #2167 from Vsevak/master 
Update GPU CMake and Makefile scripts for ROCm v3.5
 2020-06-26 13:43:32 -04:00
Axel Kohlmeyer cd6de39319
whitespace 2020-06-25 15:35:25 -04:00
Axel Kohlmeyer a7d2b792a8
Merge branch 'master' into test-updates 2020-06-24 17:25:55 -04:00
Axel Kohlmeyer 3525d1f104
simplify suppression handling by creating a custom local file 2020-06-24 13:35:36 -04:00
Axel Kohlmeyer 57538fb91c
add leak sanitizer option 2020-06-24 13:34:47 -04:00
Axel Kohlmeyer 5ea9b1b38d
simplify detection and application of valgrind suppressions 2020-06-24 09:33:19 -04:00
Richard Berger 8cec13a038
Add memory checker support in CMake 
If ENABLE_TESTING is ON, you can now use memory checking tools to run the test
suite and check for memory leaks. By default CMake will try to find valgrind in
your path and set some default options.

To customize this behavior use the MEMORYCHECK_COMMAND and
MEMORYCHECK_COMMAND_OPTIONS variables. To run tests with the memory checker,
use the MemCheck action in ctest:

Run entire test suite:

ctest -T MemCheck

Run single test:

ctest -T MemCheck -R TESTNAME

Run test in verbose mode:

ctest -V -T MemCheck -R TESTNAME
 2020-06-23 13:35:59 -04:00
Axel Kohlmeyer 2e48ea8680
include MLIAP package in cross-compiler builds 2020-06-23 07:11:30 -04:00
Axel Kohlmeyer ac48f2dd67
add a hard dependency of MLIAP on SNAP 2020-06-22 13:30:43 -04:00
Axel Kohlmeyer 233b56105a
Merge branch 'master' into mliap 2020-06-22 11:24:49 -04:00
Axel Kohlmeyer 75114afc0e
integrate MLIAP package into CMake procedure 2020-06-22 11:24:44 -04:00
Vsevak 723b9e6760 Try to keep compatibility with deprecated ROCm hcc compiler 2020-06-20 15:17:54 +03:00
Axel Kohlmeyer 8f4e18ba3a
change logic of selecting and allowing sanitizer options to be compatible with unsupported compilers 2020-06-19 11:30:38 -04:00
Axel Kohlmeyer e934f7bac3
try to work around linker issues with older CMake versions and using coverage or sanitizers 2020-06-19 00:20:20 -04:00
Vsevak 2ea5d9956a find_package is unnecessary for rocprim 2020-06-19 00:01:03 +03:00
Axel Kohlmeyer b866ea68f6
make sanitizers an explicit cmake option (again) so we can set the flags properly 2020-06-18 11:46:42 -04:00
Axel Kohlmeyer d6ca98cb44
don't validate compiler flags provided with CMAKE_TUNE_FLAGS anymore 
closes #2084
 2020-06-17 23:47:55 -04:00
Vsevak d3baa414d2 Fix cmake for GPU ROCm 3.5 backend 2020-06-17 23:33:16 +03:00
Axel Kohlmeyer 2d52a09d08
patch the source code to the ScaFaCoS lib with a proper fix instead of working around it with compiler flags 2020-06-17 13:01:29 -04:00
Axel Kohlmeyer 34e46cc336
add workaround to USER-SCAFACOS package CMake script for linker error in FMM with GNU gcc 10.0 2020-06-17 07:41:00 -04:00
Axel Kohlmeyer fd8cfed86d
fix typo 2020-06-15 17:33:50 -04:00
Axel Kohlmeyer 14c22a004a
Merge branch 'master' into use-clang-format-demo 
# Conflicts:
#	unittest/force-styles/pair_style.cpp
#	unittest/utils/test_utils.cpp
 2020-06-15 16:14:13 -04:00
Axel Kohlmeyer 4a3d9afb54
Merge pull request #2154 from rbberger/coding_standard 
Add utilities for checking code
 2020-06-15 15:32:35 -04:00
Axel Kohlmeyer 0ca7270668
re-enable USER-MESONT package for MinGW cross compilation 2020-06-15 13:47:16 -04:00
Axel Kohlmeyer 0199e369fa
work around race condition and minimizing download attemps for transparently downloaded potential files 2020-06-15 13:46:54 -04:00
Axel Kohlmeyer 9aee8d41bd
Merge branch 'master' into collected-small-changes 2020-06-15 12:12:45 -04:00
Richard Berger e840fa23f1
Add format-tests target 2020-06-15 11:21:43 -04:00
Axel Kohlmeyer 57eab1f785
USER-MESONT fails to download with Win64 for some strange reason. disabling from mingw preset for now 2020-06-15 11:12:55 -04:00
Axel Kohlmeyer b5ee87697a
workaround for GNU Fortran 10 and later when compiling downloaded ScaFaCoS lib 2020-06-15 10:59:32 -04:00
Axel Kohlmeyer b3a99f3165
add and document new "download" preset 2020-06-14 19:50:14 -04:00
Axel Kohlmeyer 9b0213f1ab
small CMake tweaks from progguide branch 2020-06-13 12:03:50 -04:00
Richard Berger 49982e22bf
Add check for permissions 2020-06-13 09:54:12 -04:00
Richard Berger fcd3e9a3f9
Make quiet Python 3 check 2020-06-13 08:40:27 -04:00
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