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421 Commits

Author SHA1 Message Date
Axel Kohlmeyer afa50ab61a
update pathspec when linking KIM API from downloaded archive 2019-02-15 02:21:07 -05:00
Ryan S. Elliott e95cf4e917 Some various doc updates for kim-api support 2019-02-14 13:38:28 -06:00
Ryan S. Elliott 333154633b Merge branch 'master' into kim-v2-update 2019-02-14 13:29:50 -06:00
Axel Kohlmeyer 9ac908f05f
switch download server for voro++ from LBL to download.lammps.org, which seems much more reliable 2019-02-13 09:53:20 -05:00
Ryan S. Elliott 927dc262b2 Update CMake & Install.py for KIM API v2 2019-02-06 23:41:45 -06:00
Ryan S. Elliott d677335b23 Merge remote-tracking branch 'lammps/master' into kim-v2-update 2019-02-03 12:45:44 -06:00
Axel Kohlmeyer f2a977884c
Merge pull request #1290 from akohlmey/python-script-portability 
Use argparse module in for Install.py scripts in lib and further portability and consistency enhancements. Some lint removal as well.
 2019-02-01 01:18:40 +01:00
Axel Kohlmeyer ef5c327f74 Merge branch 'master' into collected-small-changes 2019-01-31 11:45:15 +01:00
Axel Kohlmeyer 53f600ea35 use enable all available plumed modules when using download/compile mode 2019-01-26 09:55:48 -05:00
Axel Kohlmeyer 9caf0ce3e1 add USER-YAFF package to build system 2019-01-22 12:17:04 -05:00
Ryan S. Elliott 23ce00f366 Merge remote-tracking branch 'lammps/master' into kim-v2-update 2019-01-16 21:49:14 -06:00
Axel Kohlmeyer d01c28002f update plumed support to use newer version of the library 2019-01-14 17:47:36 -05:00
Axel Kohlmeyer b20be581c1 update Eigen3 download to version 3.3.7 for CMake as well 2019-01-14 15:02:09 -05:00
Axel Kohlmeyer 6fbd0c08cc if we want to check for C++ includes, we should now check for cmath not math.h 2019-01-10 16:50:00 -05:00
Axel Kohlmeyer 444dcca433
Merge pull request #1254 from akohlmey/remove-reax-meam 
Remove REAX and MEAM packages
 2018-12-29 13:06:07 -05:00
Axel Kohlmeyer dd028e9071
Merge pull request #1266 from junghans/cmake_doc 
doc: add CMAKE_VERBOSE_MAKEFILE and CXX_COMPILER_LAUNCHER
 2018-12-29 12:09:06 -05:00
Christoph Junghans 92e1cbe788 cmake: find install location of FindLAMMPS.cmake 2018-12-28 17:57:13 -07:00
Christoph Junghans f8a5a78c2c doc: add CMAKE_VERBOSE_MAKEFILE and CXX_COMPILER_LAUNCHER 2018-12-20 09:17:34 -07:00
Ryan S. Elliott 6c0b100a53 Merge branch 'master' into kim-v2-update 2018-12-16 15:56:33 -06:00
Ryan S. Elliott 540026ca00 Update CMakeLists.txt to avoid merge conflicts 2018-12-16 15:53:51 -06:00
Ryan S. Elliott b068690e13 Update for kim-api beta.3 release 2018-12-12 16:21:54 -06:00
Axel Kohlmeyer d15e4b1546
Merge branch 'master' into remove-reax-meam 2018-12-11 23:31:48 -05:00
Axel Kohlmeyer 8422bf64fa prevent configuring -D PKG_USER-ATC=yes with -D LAMMPS_SIZES=bigbig in CMake 2018-12-10 17:42:38 -05:00
Axel Kohlmeyer 3f49eb8515 remove meam and reax from build system 2018-12-10 12:14:03 -05:00
Christoph Junghans a30e1b2670 cmake: USER-PLUMED does not LAPACK anymore 2018-12-07 06:10:29 -07:00
Axel Kohlmeyer ebacd5ca6b anti-nitpick hack 2018-11-27 14:36:59 -05:00
Axel Kohlmeyer 79fafcb12c passing build type specific compiler flags to building the voro++ library 2018-11-27 09:57:21 -05:00
Axel Kohlmeyer dbc798e286 correct passing flags to local voro++ build 2018-11-27 05:47:19 -05:00
Axel Kohlmeyer d43f229162 do not warn about deprecated GPU target archs 2018-11-26 22:48:23 -05:00
Axel Kohlmeyer 00b138f542 verbose CUDA assembly processing is more distracting than helping 2018-11-26 22:45:54 -05:00
Axel Kohlmeyer 1fdfc89d25 make $HOME/.local the default LAMMPS installation destination 2018-11-26 22:27:21 -05:00
Axel Kohlmeyer d6ea31e143 implement changes suggested by @junghans for GPU/CUDA compilation 2018-11-26 22:06:10 -05:00
Axel Kohlmeyer 91b96fa0c9 build MESSAGE package client/server library always as static library 2018-11-26 21:37:23 -05:00
Axel Kohlmeyer c980dd0a56 remove stray endif() 2018-11-26 20:56:13 -05:00
Axel Kohlmeyer 3ad74985eb replace more inline expansions with explicit code. some general overhaul and better propagation of consistent compiler settings and flags for library builds 2018-11-26 20:53:23 -05:00
Axel Kohlmeyer aa0b9684dc remove inline expansion from two more cases (of external library builds) 2018-11-26 20:19:28 -05:00
Axel Kohlmeyer b3975f4b14 reword a few options for clarity 2018-11-26 17:03:32 -05:00
Axel Kohlmeyer c61da28f0a allow building "fat" GPU binaries in CUDA mode, resulting in executables compatible with all GPUs supported by the used CUDA toolkit 2018-11-26 17:03:09 -05:00
Axel Kohlmeyer 421f97e444
Merge pull request #1214 from akohlmey/collected-small-changes 
Collected small changes and many spelling fixes for next release candidate
 2018-11-20 10:34:58 -05:00
Axel Kohlmeyer fd4262805d for enabling MPIIO we also need to set -DLMP_MPIIO 2018-11-16 15:48:35 -05:00
Pierre de Buyl 2c979e878f fix cmake build for USER-H5MD 
The hdf5 includes were needed as well for building the dump.
 2018-11-16 15:18:58 +01:00
Axel Kohlmeyer e4dee3de17
Merge pull request #1206 from akohlmey/collected-small-changes 
Collected small changes for next release
 2018-11-15 17:29:26 -05:00
Axel Kohlmeyer eae9d27f6d OpenMP support from the compiler is not a requirement for USER-OMP. Without OpenMP, it is like the OPT package but for many more styles, so it is still useful and should be supported. 2018-11-15 16:50:56 -05:00
Axel Kohlmeyer 090778c42b
Merge pull request #1204 from lammps/doc-plumed 
Linkage mode improvements and documentation updates for USER-PLUMED package
 2018-11-15 13:48:58 -05:00
Axel Kohlmeyer db935dba5e
Merge pull request #1201 from junghans/cmake_doc 
cmake: update internal doc about how cmake finds executables
 2018-11-15 13:48:17 -05:00
Christoph Junghans d5f222464b
Update README.md 2018-11-15 09:48:46 -07:00
Axel Kohlmeyer a557644939 support all three plumed linkage modes with CMake as well. For downloaded and previously installed plumed lib 2018-11-14 22:13:18 -05:00
Ryan S. Elliott 03b1129abd Update pair_kim to check for ModelRoutine requirements 
Also fixup cmake settings for PKG_KIM
 2018-11-14 13:11:47 -05:00
Christoph Junghans 86d1304176 cmake: update doc aobut executables 2018-11-10 18:58:53 -07:00
Axel Kohlmeyer 62b1159673 update presets for USER-PLUMED package. fix typo. 2018-11-09 01:08:57 -05:00