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504 Commits

Author SHA1 Message Date
Axel Kohlmeyer 4d3c1785c6
add utility function to add custom integrate style 2019-03-31 17:12:11 -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
Ryan S. Elliott a28ae7c2c0 Rename FindKIM-API.cmake.in to FindKIM-API.cmake 
Fixes: #1396
 2019-03-30 13:56:02 -05:00
Axel Kohlmeyer 17cd650622
Merge branch 'master' into collected-small-changes 2019-03-29 11:35:15 -04:00
Axel Kohlmeyer 1bf5047c7a
document new CUDA_MPS_SUPPORT option in CMake 2019-03-28 18:03:54 -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 2ad9355140
Merge pull request #1383 from akohlmey/final-changes-for-patch 
Several small changes and tweaks for patch release
 2019-03-27 17:00:56 -04:00
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 b0a07f189c
must use top-level dir to get the correct modified status 2019-03-25 21:18:17 -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
Axel Kohlmeyer e6df92e65a
Merge pull request #1011 from ellio167/kim-v2-update 
KIM v2 update
 2019-02-21 20:06:59 -05:00
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
Richard Berger f25b06fab0 Fixes part of issue #1278 
Moving a style header or touching it will now trigger a reconfiguration before
building, which triggers style files to be regenerated.
 2019-02-17 20:53:21 -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 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
Axel Kohlmeyer e0955f6434 Merge branch 'master' into sdpd to resolve merge conflicts 
# Conflicts:
#	cmake/CMakeLists.txt
#	src/Makefile
 2018-11-08 16:32:02 -05:00
Axel Kohlmeyer a6e9b99295
Merge pull request #1180 from gtribello/master 
Add natively supported PLUMED interface to LAMMPS
 2018-11-08 16:16:50 -05:00
Axel Kohlmeyer 80ee08482c
Merge pull request #1182 from junghans/pkgconfig_doc 
liblammps.pc: add some more documentation
 2018-11-08 16:10:15 -05:00
Ryan S. Elliott 81e79ec884 Have KIM use LAMMPS specified compilers 2018-11-05 15:39:10 -06:00
Ryan S. Elliott 4a4147e0e4 Remove hard-coded compiler versions for KIM in CMake 2018-11-05 11:15:07 -06:00
Ryan S. Elliott dd61ded311 Update cmake build to work with cmake-based KIM 2018-11-05 09:31:21 -06:00
Christoph Junghans ce7f76de1d cmake: switch plumed to full static mode 2018-11-05 07:39:23 -07:00
Christoph Junghans 58d2f0cc57 cmake: fix linking again plumed 2018-11-05 05:55:31 -07:00
Ryan S. Elliott b0938b70d5 Merge branch 'master' into kim-v2-update 2018-11-01 19:41:13 -05:00
Axel Kohlmeyer 7514838700 put LAMMPS sources folder first in list of include directories 2018-10-31 04:18:08 -04:00
Ryan S. Elliott 1b98c0e40d Merge remote-tracking branch 'lammps/master' into kim-v2-update 2018-10-30 18:40:55 -05:00
Morteza Jalalvand e70a9b0f26 updated CMakeLists to handle the optional dependency of USER-SDPD 2018-10-30 19:35:22 +03:30
Morteza Jalalvand ba6f6f73f1 first commit: added SDPD 2018-10-30 17:40:00 +03:30
Christoph Junghans 1bae30c295 liblammps.pc: add some more documentation 2018-10-29 06:57:46 -06:00
Christoph Junghans 044507640f include Plumed.h with full path 2018-10-29 06:52:19 -06:00
Christoph Junghans bcc7a4c32f cmake: add PLUMED include dir 2018-10-29 06:36:47 -06:00
Christoph Junghans 3cc9384488 cmake: add support USER-PLUMED 2018-10-28 16:23:29 -06:00