jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
17,553 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

526 Commits

Author SHA1 Message Date
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
Richard Berger 27a46cec8c Add src directory to PreventInSourceBuilds checks 2018-10-19 17:25:18 -04:00
Axel Kohlmeyer f542590090
Merge pull request #1136 from junghans/cmake_out_source 
cmake: prevent in-source build
 2018-10-19 17:02:05 -04:00
Ryan S. Elliott f61f43a56b Merge branch 'master' into kim-v2-update 2018-10-01 21:17:26 -05:00
Christoph Junghans 2da999d864 cmake: prevent in-source build 2018-09-27 12:18:43 -06:00
Axel Kohlmeyer 93e56c113a add USER-PTM to build system 2018-09-25 09:18:11 -04:00
Richard Berger a903e64947
Merge pull request #1114 from junghans/cmake_eigen3 
cmake: fix Eigen3 detection
 2018-09-10 10:45:20 -04:00
Richard Berger 46b87518b8 cmake: use NO_MODULE for Eigen3 2018-09-10 00:35:55 -04:00
Axel Kohlmeyer 3b073de357 make it less likely to have people get confused by Eigen3_DIR 2018-09-09 01:21:37 -04:00
Christoph Junghans 861a7acdf0 cmake: fix globbing in some more places 2018-09-07 06:40:06 -06:00
Christoph Junghans 8f8aee65d2 cmake: fix globbing of emacs files 
Done by: sed -i '/GLOB/s@/\*\.@/[^.]*.@g' CMakeLists.txt
 2018-09-06 14:52:49 -06:00
Christoph Junghans d7b00f86f8 cmake: fix Eigen3 detection 
For some reason FindEigen3.cmake defines all cap. variables, i.e.
Eigen3_FOUND -> EIGEN3_FOUND
 2018-09-06 14:18:31 -06:00
Richard Berger 0b951840f2
Merge pull request #1103 from rbberger/cmake-fix-user-omp 
cmake: add missing fix_omp.h and fix_omp.cpp to compilation
 2018-09-05 21:27:24 -04:00
Richard Berger ad498811b1 cmake: add missing fix_omp.h and fix_omp.cpp to compilation 2018-09-05 16:04:35 -04:00
Richard Berger a28990ed8d
Merge pull request #989 from rhalver/ScaFaCoS 
[Feature Contribution] Scafacos
 2018-09-05 11:24:13 -04:00
Richard Berger 09ef2bc829
Merge pull request #1093 from rbberger/cmake-fixes 
Collection of CMake fixes
 2018-09-04 21:51:47 -04:00
Richard Berger ff2e13e063 Merge branch 'master' into ScaFaCoS 2018-09-04 21:35:46 -04:00
Richard Berger 8608b4f93c Remove extra libm in LAMMPS_LINK_LIBS 2018-09-04 21:31:08 -04:00
Christoph Junghans db7c2549d0
cmake: inject with-pic into Scafacos 2018-09-04 17:05:59 -06:00
Christoph Junghans 037420b611 cmake: only add tests if exe is build 2018-09-04 14:59:30 -06:00
Richard Berger af4b2b9354 Add LAMMPS_TESTING_SOURCE_DIR and LAMMPS_TESTING_GIT_TAG options 2018-09-04 15:37:32 -04:00
Richard Berger 842136afc8 Add core tests to CMake 2018-09-04 12:12:49 -04:00
Richard Berger f18f12d1a6 Fix NETCDF include and libs in CMake 2018-09-04 09:15:00 -04:00
Richard Berger c9cf3fba8f
Merge pull request #1013 from lammps/cslib 
new MESSAGE package for client/server/coupling
 2018-09-04 08:29:15 -04:00
Steve Plimpton a299a7fa28 Merge branch 'cslib' of github.com:lammps/lammps into cslib 2018-08-31 16:37:19 -06:00
Steve Plimpton 78301e5e93 Merge branch 'master' into cslib 2018-08-31 16:30:28 -06:00
Christoph Junghans 41f0951d0c liblammps.pc: add lammps version 2018-08-31 10:09:03 -06:00
Richard Berger b0f5400d52 Add utility function to determine LAMMPS version in CMake 2018-08-29 16:12:16 -04:00
Christoph Junghans db180209b3 FindLAMMPS.cmake: add LAMMPS_API_DEFINES 2018-08-29 13:20:25 -06:00
Christoph Junghans 47b8a116a6 liblammps.pc: fixed a typo 2018-08-29 13:20:04 -06:00
Christoph Junghans 499ffa198d cmake: change too generic LIB_SUFFIX to LAMMPS_LIB_SUFFIX 2018-08-29 11:31:28 -06:00
Christoph Junghans c5861307f6 cmake: add FindLAMMPS.cmake.in 2018-08-29 10:58:09 -06:00
Steve Plimpton 40e7ea83a3
Merge pull request #1084 from rbberger/cmake-and-warning-suppression-bugs 
Fixes various compilation issues
 2018-08-29 07:49:52 -06:00
Steve Plimpton a8f1fe8f96
Merge pull request #1078 from junghans/manpage 
added manpage from debian package
 2018-08-29 07:48:48 -06:00
Richard Berger 0860b9e674 Build cslib static or as shared 2018-08-29 07:52:16 -04:00
Richard Berger a7e9076bc0 Rename to libcsmpi/libcsnompi like in Makefile 2018-08-29 07:30:53 -04:00
Richard Berger 4c32a551bd Rename to libcs.a 2018-08-29 07:24:38 -04:00
Richard Berger 6ea33e3e89 Fix typo and use ZMQ stubs in CMake when necessary 2018-08-29 06:51:20 -04:00
Richard Berger 30d45e6773 Ensure MESSAGE files are added to CMake compilation 2018-08-28 15:22:43 -04:00
Richard Berger cb318f55e9 Add missing or lost cmake changes 2018-08-28 10:11:16 -04:00
Richard Berger 02f131c544 Fix USER-OMP compilation with CMake 2018-08-27 22:11:15 -04:00
Richard Berger aac238503b Add missing LMP_USER_OMP definition with CMake 2018-08-27 21:23:47 -04:00
Steve Plimpton a2ec8d3f21
Merge pull request #1083 from junghans/cmake_fix_potential_location 
cmake: fix install of potential files
 2018-08-27 17:15:47 -06:00
Steve Plimpton 62a1dcba55
Merge pull request #1081 from junghans/cmake_sort_packages 
cmake: sort package in header
 2018-08-27 17:15:17 -06:00
Richard Berger dbc0f0eea0 Ensure generated style headers are sorted 2018-08-27 12:17:57 -04:00
Christoph Junghans 5189bc4f4b cmake: fix install of potential files 
Add an '/' at the end avoids the double potentials/ subdir.
 2018-08-26 07:57:57 -06:00
Christoph Junghans 9ed6d0a9d1 cmake: sort package in header 2018-08-24 15:27:15 -06:00
Ryan S. Elliott 796b6b2d9c Merge branch 'master' into kim-v2-update 2018-08-24 14:28:33 -05:00
Steven J. Plimpton 33d5fe457c re-merge with current master 2018-08-24 09:57:08 -06:00
Christoph Junghans e1ef158b36 cmake: rename manpage when installing 2018-08-24 06:52:50 -06:00
Christoph Junghans 9b4f7090d3 cmake: install manpage, too 2018-08-23 19:19:03 -06:00
Christoph Junghans a10bb4b96f cmake: fix link issue with --as-needed 2018-08-23 15:02:36 -06:00
Steven J. Plimpton 4e13ce1d25 add back in MESSAGE package info in CMakeLists.txt 2018-08-22 11:21:14 -06:00
Steven J. Plimpton 89a3670fb5 merge master into cslib branch, update docs 2018-08-22 11:19:55 -06:00
Steven J. Plimpton 9a15d0bd83 Merge branch 'master' into scafacos 2018-08-22 09:25:29 -06:00
Christoph Junghans fd788e5bbd
cmake/README.md: add BUILD_EXE option 2018-08-21 09:25:06 -06:00
Christoph Junghans 353c004d6c cmake: required v3.7 for some DOWNLOAD options 2018-08-20 10:07:49 -06:00
Ryan S. Elliott d0667d21cc Merge branch 'master' into kim-v2-update 2018-08-18 12:23:19 -05:00
Richard Berger 4c3bd3909e Add missing source file for KOKKOS with KSPACE 2018-08-16 18:49:45 -04:00
Christoph Junghans 481924fccc
Update CMakeLists.txt 2018-08-16 05:50:10 -06:00
Christoph Junghans 71227cb3c6 cmake: convert INTEL_ARCH to upper 2018-08-15 18:06:41 -06:00
Christoph Junghans 2137668c35 cmake: convert FFT and INTEL_ARCH 2018-08-15 16:30:21 -06:00
Steve Plimpton ccacf0d4bb
Merge pull request #1048 from lammps/doc-reorg-start 
Documentation Refactoring: Section Start
 2018-08-15 15:25:17 -06:00
Richard Berger b9e2b26b65 Simplified change 2018-08-15 12:22:06 -04:00
Richard Berger 023c8e5d6e Correct option values to lower case in README.md 2018-08-15 11:31:22 -04:00
Richard Berger 1776ade72e Update CMake README.md 2018-08-15 11:23:02 -04:00
Richard Berger 3bb8fefb12 Little tweak to error message 2018-08-15 10:57:45 -04:00
Richard Berger 60c9477e96 Add option validation and remove extra variables in CMakeLists.txt 2018-08-15 10:50:51 -04:00
Steven J. Plimpton 1f65150e16 60 -> sm_60 for GPU_ARCH 2018-08-15 07:34:20 -06:00
Steven J. Plimpton 7ec52784cb more changes to doc pages and CMakeLists.txt 2018-08-14 15:44:25 -06:00
Richard Berger 64d539d9d2 Disable sin/cos check in CMakeLists.txt since it breaks KOKKOS CUDA support 2018-08-14 11:56:57 -04:00
Richard Berger 3384c683df Correct FFT_PACK in CMakeLists.txt 2018-08-14 11:41:22 -04:00
Richard Berger 13bb02b100 Updated CMake build for USER-INTEL 
- Removed differences between MAKE/OPTIONS/Makefile.intel_cpu/coprocessor and
  CMake compilation and added INTEL_ARCH to select between CPU and KNL.
- Added some sanity checks for requirements
- Added FindTBB
 2018-08-13 19:58:54 -04:00
Richard Berger afbfaf0a8f Change LAMMPS_SIZE_LIMIT to LAMMPS_SIZES and use lower case values 2018-08-13 15:53:50 -04:00
Richard Berger 135b877161 Make sure -fPIC is passed to ExternalProject VORO if BUILD_SHARED_LIBS=on 2018-08-10 15:01:46 -04:00
Axel Kohlmeyer b33452040a correct FFT definitions in docs and make -DFFT_KISSFFT explicit in CMake 2018-08-10 17:27:40 +02:00
Axel Kohlmeyer ddd8533d81 make -DLAMMPS_MEMALIGN optional in CMake by checking of 0 alignment. also some rewording. 
this changes the CMake configuration file.
also, the special case of Windows not supporting posix_memalign() is documented.
some more explanations for FFTs and memory alignment are added
 2018-08-10 16:33:20 +02:00
Axel Kohlmeyer bc8939a08b more corrections/rewrites/additions for OpenMP, QM/MM and USER-QUIP 2018-08-10 15:55:32 +02:00
Rene Halver fc93a79fdd updated to support ScaFaCoS 1.0.1 2018-08-08 14:05:28 -06:00