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488 Commits

Author SHA1 Message Date
Axel Kohlmeyer a6086c279b
rename USER-MESO package to USER-MESODPD and update related files and folders 2020-03-09 09:48:49 -04:00
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 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 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
jrgissing 683d6ce9b3 'install' USER-REACTION package 2020-01-09 21:11:30 -07:00
Stan Moore c169e88268 Update from master 2019-12-13 16:42:05 -07:00
Axel Kohlmeyer 22288e06b7
Merge branch 'master' into fix-compiler-warnings 2019-10-25 14:07:50 -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 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 4aa47386ea
make handling of (temporary) C++11 check disabling define behave consistent across CMake versions 2019-10-15 18:42:59 -04:00
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 c37a64fd4f
Merge branch 'master' into fft 2019-09-25 15:56:49 -04:00
Axel Kohlmeyer 2ea11b3195
implement test for C++11 and document it 2019-09-18 15:50:26 -04:00
Axel Kohlmeyer cd57708e85
Merge branch 'master' into fft 2019-09-12 15:51:02 -04:00
Christoph Junghans edbd525bcb cmake: install chain.x as well 2019-08-14 17:16:43 -06:00
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
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 bc79412203
list(TRANSFORM ...) is not portable to older versions of cmake. work around it. 2019-07-30 22:54:02 -04:00
Axel Kohlmeyer 2d93a713e2
Merge branch 'master' into collected-small-changes 2019-07-30 14:14:11 -04:00
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
Axel Kohlmeyer e8d891c0dd
simplify installation of data folders and make it consistent 
fixes #1586
 2019-07-26 06:06:03 -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
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
Axel Kohlmeyer f8f8e441b9
add missing cmake package module 2019-06-19 07:06:54 -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
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