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20426 Commits

Author SHA1 Message Date
Axel Kohlmeyer 340a2e719d
be verbose about automatically enabling Kokkos_ENABLE_CUDA_LAMBDA 2020-04-10 22:27:42 -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 c83dfd2b22
update list of supported Kokkos_ARCH suffixes. convert to table. 2020-04-09 22:52:25 -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 284c67a0f6
partial update of the new kokkos docs 2020-04-09 21:20:17 -04:00
Axel Kohlmeyer b74aabf05c
Merge pull request #1956 from junghans/cmake_clean_up 
cmake: major refactor of CMake support to take advantage of CMake 3.10 and beyond.
 2020-04-08 12:52:06 -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 bb9ffe2edc simple.c: fix lammps include 2020-04-06 14:15:47 -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
Axel Kohlmeyer 01cd32ebc2
Merge pull request #1972 from akohlmey/collected-small-changes 
Collected small changes for the next patch
 2020-04-06 10:22:20 -04:00
Axel Kohlmeyer f3e1db4174
one more false positive 2020-04-06 08:45:22 -04:00
Axel Kohlmeyer 56c07cec26
handle not previously flagged false positives 2020-04-06 08:28:12 -04:00
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
Axel Kohlmeyer 592a5fac53
fix bugs in doc makefile 2020-04-05 21:56:55 -04:00
Christoph Junghans f0817321f9 LAMMPSConfig.cmake.in: improve static lib case 2020-04-05 19:52:28 -06:00
Axel Kohlmeyer 97b11ea746
enforce using sphinx version 2.4.4, install spellchecker with all other sphinx tools 2020-04-05 21:36:06 -04:00
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
Axel Kohlmeyer e53e443e21
add singularity description file for Ubuntu 20.04 LTS 2020-04-02 21:52:20 -04:00
Axel Kohlmeyer 8b61aed3cb
update/order list of require texlive packages 2020-04-02 21:51:52 -04:00
Axel Kohlmeyer c8481e620d
set C locale 2020-04-02 19:41:00 -04:00