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892 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 4a5125f450
make behavior of CMAKE_TUNE_FLAGS more consistent and allow to turn it off 2020-03-17 19:16:02 -04:00
Axel Kohlmeyer f893f4f8c7
set host specific optimizations in CMAKE_TUNE_FLAGS, so they can be conveniently overridden 2020-03-17 14:48:20 -04:00
Axel Kohlmeyer b692da3b01
include building tools in "most" preset 2020-03-17 00:57:30 -04:00
Christoph Junghans 0b293080c9
MSCG.cmake: fix build (hopefully) 2020-03-15 19:51:04 -06:00
Axel Kohlmeyer c0b39e654f
make MSCG library build compatible with using ninja 2020-03-15 19:07:26 -04:00
Axel Kohlmeyer a4335904b6
need to recheck for MPI after enabling fortran to have MPI_Fortran_LIBRARIES set 2020-03-15 18:37:39 -04:00
Axel Kohlmeyer d25b73f76d
also report fortran MPI libs, if configured 2020-03-15 18:36:57 -04:00
Axel Kohlmeyer 0b6ab1d15a
need to forward some (more) cmake settings to external projects. simplify KIM handling of fortran support. 2020-03-15 17:47:30 -04:00
Christoph Junghans f536451968 cmake: add generator to summary 2020-03-15 13:46:11 -06:00
Christoph Junghans 266a755938 CheckIfNinjaSupportsFortran.cmake -> CheckGeneratorSupport.cmake 2020-03-15 13:45:47 -06:00
Christoph Junghans 241f30fd53 added missing CheckIfNinjaSupportsFortran.cmake 2020-03-15 13:34:38 -06:00
Christoph Junghans 9cf1d37556 cmake: move fortran check for ninja in an include 2020-03-14 07:21:06 -06:00
Christoph Junghans d60901e777 Merge remote-tracking branch 'origin/cmake_remove_ninja_warning' into fix_external_project_ninja 2020-03-14 07:05:29 -06:00
Christoph Junghans d941130e6a USER-SCAFACOS.cmake: fix build with ninja 2020-03-14 07:04:58 -06:00
Christoph Junghans ad9415d260 USER-PLUMED.cmake: fix build with ninja 2020-03-14 06:59:04 -06:00
Christoph Junghans 9d3ca87953 MSCG.cmake: fix build with ninja 2020-03-14 06:52:06 -06:00
Christoph Junghans f9e2a2d120 LATTE.cmake: fix build with ninja 2020-03-14 06:51:00 -06:00
Christoph Junghans d0ec427293 KIM.cmake: fix build with ninja 2020-03-14 06:49:57 -06:00
Eisuke Kawashima 649a8cc01a
Fix typo 2020-03-14 13:57:48 +09:00
Christoph Junghans 6cc7ac65a5 VORONOI.cmake: fix ninja build 2020-03-13 20:46:14 -06:00
Christoph Junghans 9f537f7f40 cmake: ninja-1.10 supports Fortran now 2020-03-12 14:34:46 -06:00
Axel Kohlmeyer fa7085be07
Merge pull request #1930 from giacomofiorin/remove-lepton-cxx11-check 
Remove now unneeded check for C++11 in Lepton CMake build
 2020-03-12 13:09:44 -04:00
Giacomo Fiorin de6d1efe7a Remove now unneeded check for C++ standard in Lepton CMake build 2020-03-12 10:33:48 -04:00
Eisuke Kawashima 8af9d40392
Update DOI resolver 
https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
 2020-03-12 16:53:24 +09:00
Axel Kohlmeyer d2986b7495
update CMake presets 2020-03-09 11:04:26 -04:00
Axel Kohlmeyer a0fb7c812c
Merge branch 'master' into collected_small_fixes 2020-03-09 10:53:42 -04:00
Axel Kohlmeyer a6086c279b
rename USER-MESO package to USER-MESODPD and update related files and folders 2020-03-09 09:48:49 -04:00
Axel Kohlmeyer 45902772b7
Merge branch 'minimizer' of github.com:yafshar/lammps into collected_small_fixes 2020-03-09 09:15:40 -04:00
Axel Kohlmeyer 980ef8095a
include USER-REACTION in "most" preset 2020-03-05 22:57:17 -05:00
Jacob Gissinger 21f2ec3a25
Merge branch 'master' into bond/react-new-examples-and-package 2020-03-05 20:08:19 -07:00
Axel Kohlmeyer 1fb54c307c
Merge pull request #1918 from akohlmey/collected-small-fixes 
Collected small fixes for the next patch
 2020-03-05 15:16:50 -05:00
Axel Kohlmeyer 0fba0b1bc1
handle empty build type 2020-03-05 14:39:40 -05:00
Axel Kohlmeyer b0c6641f1b
tweak compiler flags for Intel and GNU 2020-03-05 10:16:38 -05:00
Axel Kohlmeyer 1642bf5afc
always skip deprecated C++ MPI interface 2020-03-05 10:16:21 -05:00
Axel Kohlmeyer ec87a51a61
put C++11 compliance check into CMake 2020-03-04 14:52:38 -05:00
Axel Kohlmeyer a972850b39
require CMake version 3.10. remove tests for older versions. 2020-03-04 14:28:33 -05:00
Axel Kohlmeyer 5a8eaed13b
Update handling of USER-QMMM package in CMake scripts. minor cosmetic changes 2020-02-20 14:39:53 +01:00
jrgissing ec887b37da Merge branch 'master' of https://github.com/lammps/lammps into bond/react-new-examples-and-package 2020-02-17 21:34:20 -07:00
Axel Kohlmeyer 4cacc4701d
update plumed support to include version 2.6.0. Fix bug in API check 2020-02-13 16:03:58 +01:00
Axel Kohlmeyer 795f2fd894
properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code 2020-01-27 11:00:57 -05:00
Axel Kohlmeyer f14b200b6a
correct KOKKOS FFT output for CMake summary one more time 2020-01-23 00:27:00 -05:00
Axel Kohlmeyer c126df4f79
update KOKKOS FFT status message in CMake summary 2020-01-22 17:08:58 -05:00
Axel Kohlmeyer 53554fdb84
add -DFFT_CUFFT for KOKKOS only when KISSFFT is not selected 2020-01-22 16:56:12 -05:00
Axel Kohlmeyer 9a27aa4e9e
Merge branch 'master' into fft 
# Conflicts:
#	src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
 2020-01-22 15:21:08 -05:00
Christoph Junghans 392b32ef6f
cmake: fix warning about chain.x 2020-01-14 14:26:28 -07:00
Axel Kohlmeyer 15603e0ff7
add documentation for including cufft with KOKKOS+CUDA (for conventional build, CMake is automatic) 2020-01-12 21:46:02 -05:00
Axel Kohlmeyer 3784df23f0
use FFT_FFTW_THREADS consistently, add CUFFT to CMake, minor improvements 2020-01-12 21:32:07 -05:00
Axel Kohlmeyer 7cb36d1705
Merge branch 'master' into fft 2020-01-12 20:22:15 -05:00
jrgissing 683d6ce9b3 'install' USER-REACTION package 2020-01-09 21:11:30 -07:00
jotelha 46584d4520
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2020-01-07 13:26:01 +01:00
jotelha 24ef36dd4d
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2020-01-07 13:25:54 +01:00
jotelha 3f24144abd
Update cmake/Modules/FindPNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:25:24 +01:00
jotelha 0c7d6a01e8
Update cmake/Modules/FindNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:25:08 +01:00
jotelha 4e7bcee8e3
Update cmake/Modules/FindNetCDF.cmake 
Co-Authored-By: Christoph Junghans <christoph.junghans@gmail.com>
 2019-12-22 13:24:34 +01:00
Johannes Hörmann c8a53d560a Find parallel NetCDF with cmake for USER-NETCDF 
Conflicts:
	cmake/presets/forhlr2-gnu.cmake
 2019-12-20 17:59:05 +01:00
Stan Moore c169e88268 Update from master 2019-12-13 16:42:05 -07:00
Richard Berger 1f9f85e798 Mark LMP_NO_SSL_CHECK and LMP_DEBUG_CURL as advanced options 2019-12-12 14:17:32 -05:00
Yaser Afshar b0d0037f50 Certificate Verification 
if SSL report an error ("certificate verify failed") during the
handshake and thus refuses further communication with that server,
you can specify your own CA cert path by setting the environment
variable CURL_CA_BUNDLE to the path of your choice.
 2019-12-12 12:57:34 -06:00
Richard Berger 19b265f845 Update CMake-based doc build 2019-11-16 23:57:12 -05:00
Axel Kohlmeyer 22288e06b7
Merge branch 'master' into fix-compiler-warnings 2019-10-25 14:07:50 -04:00
Axel Kohlmeyer 6767fa5604
update supported plumed library to version 2.5.3 2019-10-20 16:27:32 -04:00
Axel Kohlmeyer f4fcd2a911
flag that MESSAGE package is not compatible with -DLAMMPS_BIGBIG 2019-10-19 09:50:07 -04:00
Axel Kohlmeyer 7358a3ce06
mirror changes to conventional build to forcibly enable c++11 for intel compilers 2019-10-18 18:34:39 -04:00
Axel Kohlmeyer 108b9a0a36
USER-MOLFILE cannot be configured with CMake 2.8.12, requiring 3.10. 2019-10-17 06:33:13 -04:00
Axel Kohlmeyer 9a4f208e4e
need to enable C compilation to detect BLAS/LAPACK on CMake 2.8.12 2019-10-17 06:32:35 -04:00
Axel Kohlmeyer 68adc56e93
Merge branch 'master' into fix-compiler-warnings 2019-10-17 06:03:59 -04:00
Axel Kohlmeyer e4c77f047f
document COLVARS_LEPTON flag to CMake configuration 2019-10-16 16:19:12 -04:00
Axel Kohlmeyer 437c0e59f2
Merge pull request #1724 from lammps/lepton-cxx11-handling 
Upgrade Lepton library, handle its C++11 requirement
 2019-10-16 21:11:00 +02:00
Giacomo Fiorin 2c9ae7ab4b Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT 2019-10-16 08:35:37 -04:00
Axel Kohlmeyer 4aa47386ea
make handling of (temporary) C++11 check disabling define behave consistent across CMake versions 2019-10-15 18:42:59 -04:00
Axel Kohlmeyer 9a3824bfc1
add SNAP to "most" preset, since it seems to be used more frequently these days 2019-10-15 16:55:10 +02:00
Giacomo Fiorin b6a6638f49 Add CMake recipe for USER-COLVARS, test C++11 before including Lepton 2019-10-14 16:05:45 -04:00
Axel Kohlmeyer 28c9255f99
don't include USER-PLUMED in "most" preset 2019-10-14 08:02:59 -04:00
Axel Kohlmeyer 766b8c58d8
Merge branch 'master' into fft 2019-10-08 16:51:11 +02:00
Axel Kohlmeyer 178ca78dd9 add TODO comment for experimental and thus currently undocumented CMake option 2019-10-07 18:57:28 +02:00
Axel Kohlmeyer c37a64fd4f
Merge branch 'master' into fft 2019-09-25 15:56:49 -04:00
Christoph Junghans 3f0d1cb270 cmake: LMP_KOKKOS define is always needed 2019-09-24 13:15:48 -06:00
Christoph Junghans d7a8792916 cmake: allow to build against an external libkokkos 2019-09-19 14:26:07 -06:00
Axel Kohlmeyer 2ea11b3195
implement test for C++11 and document it 2019-09-18 15:50:26 -04:00
Axel Kohlmeyer d62ef0df82
add omitted cmake entries for recent KOKKOS package changes 2019-09-13 12:26:07 -04:00
Axel Kohlmeyer 11cb542211
add omitted cmake entries for recent KOKKOS package changes 2019-09-12 15:59:37 -04:00
Axel Kohlmeyer cd57708e85
Merge branch 'master' into fft 2019-09-12 15:51:02 -04:00
Axel Kohlmeyer 92c77a2b37
Merge pull request #1634 from junghans/kim-api-version 
cmake: add version check for kim-api
 2019-09-05 13:59:46 -04:00
Richard Berger 364ccf6361 Fix typo 2019-09-04 16:26:03 -04:00
Richard Berger 09937c9941 Add missing npair style for KOKKOS when using CMake 2019-08-22 18:36:36 -04:00
Ryan S. Elliott 5cee51204c Adjust warnings for default kim download behavior settings 2019-08-17 12:04:00 -05:00
Ryan S. Elliott 3a4e6c0dfd Revert "Update FindKIM-API.cmake" 
This reverts commit 2f531d0dab.
 2019-08-17 11:40:13 -05:00
Christoph Junghans 2f531d0dab
Update FindKIM-API.cmake 2019-08-16 12:05:20 -06:00
Christoph Junghans 379fa22147 FindKIM-API.cmake: address Ryan's comments 2019-08-16 10:30:09 -06:00
Ryan S. Elliott 42711245a2 bump kim-api to 2.1.3 2019-08-16 10:08:23 -06:00
Christoph Junghans cd77f71e99 cmake: add version check for kim-api 2019-08-15 12:56:15 -06:00
Christoph Junghans edbd525bcb cmake: install chain.x as well 2019-08-14 17:16:43 -06:00
Axel Kohlmeyer 3ef93d6e1b
cannot forced enable FFMpeg and gzip on windows yet. 2019-08-05 16:59:18 -04:00
Axel Kohlmeyer 16bf916dd0
Merge pull request #1616 from akohlmey/fixes-for-stable 
Collected small fixes for stable release
 2019-08-05 16:48:50 -04:00
Richard Berger f2757eaf41 Mention LAMMPS_LIB_SUFFIX in docs 2019-08-05 14:00:56 -04:00
Axel Kohlmeyer 096c225594
Merge pull request #1613 from rbberger/cmake_docs_update 
Update CMake documentation
 2019-08-04 18:32:11 -04:00
Axel Kohlmeyer 58d27403f1
CMake tweaks to improve building LAMMPS for windows with mingw on Linux 2019-08-04 18:28:26 -04:00
Axel Kohlmeyer 5b3423c60e
tweaks for Linux to Windows cross-compilation 2019-08-03 11:16:14 -04:00
Richard Berger eb7fa1b6cb Update CMake documentation 2019-08-02 17:04:59 -04:00
Axel Kohlmeyer 5c25355b9b
update comments 2019-08-02 12:18:10 -04:00
Axel Kohlmeyer 6a65deeb65
make support for threaded FFTW3 consistent and incorporate it into CMake 
This now also includes threaded FFTW3 for regular FFTs, not only KOKKOS.
 2019-08-02 12:14:32 -04:00
Axel Kohlmeyer 8b134cb0c9
refactor FFT handling in CMake module for KSPACE. 
This also improves the FFT info output in the PPPM styles

# Conflicts:
#	cmake/Modules/Packages/KSPACE.cmake
 2019-08-02 12:14:27 -04:00
Axel Kohlmeyer 5b4b418289
use check_language() instead of enable_language() to get fortran compiler name 2019-08-01 18:24:14 -04:00
Axel Kohlmeyer 8df7f51470
Merge branch 'master' into timeout-for-replica 2019-08-01 16:56:49 -04:00
Axel Kohlmeyer f9e34825f0
workaround for xcode oddity with compiling voro++ 2019-08-01 16:42:52 -04:00
Axel Kohlmeyer bc79412203
list(TRANSFORM ...) is not portable to older versions of cmake. work around it. 2019-07-30 22:54:02 -04:00
Axel Kohlmeyer 528ec75f88
special case for MacOSX not needed 2019-07-30 16:38:40 -04:00
Axel Kohlmeyer f5bf86b32d
more improvements to CMake build for USER-PLUMED on MacOSX 
default to shared linkage on MacOSX to avoid linker issues from
configure/cmake library detection differences

link/depend on GSL and LAPACK explicitly only for static linkage
 2019-07-30 16:27:00 -04:00
Axel Kohlmeyer 2d93a713e2
Merge branch 'master' into collected-small-changes 2019-07-30 14:14:11 -04:00
Stan Moore 9a43a6824c Fix issues 2019-07-30 09:25:24 -06:00
Axel Kohlmeyer 7ab7691c51
update PLUMED support to version 2.5.2 2019-07-30 05:57:57 -04:00
Ryan S. Elliott c9f3f99ee8 Update to kim-api-2.1.2 2019-07-29 21:48:12 -05:00
Axel Kohlmeyer 6833d6def6
Merge branch 'master' into kim-simulator-models 
# Resolved Conflicts:
#	src/KIM/kim_query.cpp
#	src/KIM/pair_kim.cpp
 2019-07-29 20:43:10 -04:00
Stan Moore 4874fcc32a
Merge branch 'master' into fft 2019-07-29 14:05:46 -06:00
Axel Kohlmeyer 96e0b03ede
.frc files only need to be installed if msi2lmp is built 2019-07-29 13:38:38 -04:00
Axel Kohlmeyer 5307558727
need to install some base C++ headers for C++ library use 2019-07-29 13:34:04 -04:00
Ryan S. Elliott 010cb0edf3 Add warning to cmake if PKG_KIM=ON but DOWNLOAD_KIM not set & KIM is not found 
This can be a scenario where the user has KIM installed but does not have the
environment setup correctly to be found.  The config. step should provide some
warning of this.  Otherwise, it is easy to miss the fact that KIM is being
downloaded and built.
 2019-07-26 11:10:54 -05:00
Axel Kohlmeyer 0bb9df76c2
correct shell profile variables to point to the installation directory 2019-07-26 09:58:18 -04:00
Axel Kohlmeyer e8d891c0dd
simplify installation of data folders and make it consistent 
fixes #1586
 2019-07-26 06:06:03 -04:00
Ryan S. Elliott ca291f1015 Update to kim-api-2.1.1 2019-07-25 11:47:56 -05:00
Axel Kohlmeyer 6ee38d4887
use ${CMAKE_SHARED_LIBRARY_SUFFIX) for better portability 2019-07-24 16:02:36 -04:00
Axel Kohlmeyer 24d9c537c0
only search for LAPACK when building in static mode and when it is not needed for something else 2019-07-24 16:01:46 -04:00
Ryan S. Elliott 03d26f6f6f Merge branch 'master' into kim-simulator-models 2019-07-21 13:59:48 -05:00
Axel Kohlmeyer bcf600d781
let CMake configuration default to Release with debug settings 
this way we can more easily get detailed stack traces from people compiling with CMake
 2019-07-17 15:47:28 -04:00
Axel Kohlmeyer 06275b03c0
refactor FFT handling in CMake module for KSPACE. 
This also improves the FFT info output in the PPPM styles
 2019-07-17 15:46:39 -04:00
Ryan S. Elliott 354f4d19fd Update to kim-api-2.1.0 release 2019-07-16 22:11:23 -05:00
Stan Moore 94cb1a8a6a Add CUFFT to KSPACE.cmake 2019-07-02 11:40:23 -06:00
Axel Kohlmeyer 41e8cf3d69
Merge branch 'master' into kim-simulator-models 
# Conflicts:
#	src/input.cpp
 2019-07-02 01:15:29 -04:00
Ellad Tadmor 483353a017 Merge remote-tracking branch 'lammps/master' into kim-simulator-models 2019-06-24 15:35:06 -05:00
Axel Kohlmeyer f8f8e441b9
add missing cmake package module 2019-06-19 07:06:54 -04:00
Axel Kohlmeyer 995b6b31a2
flag a couple more packages that contain sub-builds of downloaded code 2019-06-17 16:05:54 -04:00
Axel Kohlmeyer f4f4a7c850
adapt for Ninja build tool, which cannot handle sub-builds and fortran 
so builds of downloaded libraries are not supported right now
 2019-06-17 14:24:51 -04:00
Axel Kohlmeyer 5fc3081a55
make building tools (msi2lmp, chain.x) an option, which is off by default 2019-06-17 14:23:30 -04:00
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