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886 Commits

Author SHA1 Message Date
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
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
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
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