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404 Commits

Author SHA1 Message Date
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 764fb2522b
abort already in cmake when including USER-INTEL with -DLAMMPS_BIGBIG 2019-04-02 11:21:25 -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 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 fa407c05a1
neither KOKKOS nor USER-INTEL require OpenMP; they can be built without 2019-03-31 15:00:53 -04:00
Axel Kohlmeyer 17cd650622
Merge branch 'master' into collected-small-changes 2019-03-29 11:35:15 -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 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 2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes 
Collected small changes for the next patch release
 2019-03-25 13:15:45 -04:00
Axel Kohlmeyer 5d54e888d5
Merge pull request #1371 from akohlmey/add-kim-query 
Add kim_query command to KIM package
 2019-03-25 13:15:20 -04:00
Christoph Junghans 414f9b25d1 cmake: move lmpgitversion generation to build phase 2019-03-23 08:01:41 -06:00
Axel Kohlmeyer 52f9e4a960
allow overriding the location of the molfile plugin headers with CMake 2019-03-22 14:11:02 -04:00
Axel Kohlmeyer e50c269a6b
add install-python target with suitable error message also when not building a shared library 2019-03-22 12:51:57 -04:00
Axel Kohlmeyer 04f999fdd6
add install-python target to CMake build system. decouple python module install from python package 2019-03-22 12:35:21 -04:00
Axel Kohlmeyer fed48427be
update lib/kim/Install.py to support md5 checksum. update CMake support as needed 2019-03-19 15:48:03 -04:00
Axel Kohlmeyer 4e632d1b79
implement another suggestion from @junghans 2019-03-06 17:32:08 -05:00
Axel Kohlmeyer 2918dae87e
correct variable name and path to find the local .git folder 2019-03-06 17:12:41 -05:00
Axel Kohlmeyer fe56cf04bc
simplify the detection of whether the source folder is checked out from a local git repo 2019-03-06 17:04:14 -05:00
Axel Kohlmeyer c5a3b034ce
implement various suggestions to improve the use of git information gathered 2019-03-05 17:29:34 -05:00
Axel Kohlmeyer 1e573bd557
when compiling LAMMPS in a git checkout, embed and print git branch and revision info into the executable 2019-03-05 08:35:53 -05:00
Axel Kohlmeyer 326a97624e
Merge pull request #1317 from ornladios/adios2-master 
USER-ADIOS package with ADIOS 2.x
 2019-02-27 17:24:12 -05:00
Ryan S. Elliott 54e5c76333 Bump KIM API version to 2.0.1 2019-02-27 15:50:08 -06:00
Norbert Podhorszki 75fe967876 remove fluff about adios in CMakeLists.txt. 2019-02-20 09:02:24 -05:00
Norbert Podhorszki 9c52a37546 PIMPL implementation of USER-ADIOS to hide internal data from style header file 2019-02-20 09:02:24 -05:00
Norbert Podhorszki 24234d3a0b Fixed cmake build for ADIOS 2.x 2019-02-20 09:02:24 -05:00
Norbert Podhorszki 8db88b1c02 Added initial untested ADIOS 2.x code with cmake building problems 2019-02-20 09:02:24 -05:00
Axel Kohlmeyer c2725f5a49
forward build type setting to compiling downloaded KIM API 2019-02-15 03:53:09 -05:00
Axel Kohlmeyer afa50ab61a
update pathspec when linking KIM API from downloaded archive 2019-02-15 02:21:07 -05:00
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
Christoph Junghans 92e1cbe788 cmake: find install location of FindLAMMPS.cmake 2018-12-28 17:57:13 -07:00
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