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lammps
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316 Commits

Author SHA1 Message Date
Christoph Junghans 19b77857dc fix Fortran flags for MEAM 2017-08-28 14:59:01 -06:00
Christoph Junghans bd9dc4886d cmake: README is markdown 2017-08-28 14:27:12 -06:00
Christoph Junghans 9207f6540e fix liblammps install 2017-08-28 14:11:21 -06:00
Christoph Junghans 62928a1637 make GPU flags local to libgpu 2017-08-28 13:24:41 -06:00
Christoph Junghans c8dfe0c3de drop BUILD_SHARED_PKG_LIBS and make all pkglibs static 2017-08-28 13:17:27 -06:00
Christoph Junghans f47cc0aab5 simpilfy pkg lib build 2017-08-27 18:55:28 -06:00
Christoph Junghans 57872c8b60 drop INSTALL_LIB option 2017-08-27 18:42:32 -06:00
Christoph Junghans 4bff008777 enable PIC globally 2017-08-27 18:40:55 -06:00
Richard Berger 153c771a6d Use PIC in mpi_stubs when BUILD_SHARED_LIBS=on 2017-08-27 17:27:43 -04:00
Richard Berger 313b8bc2fa build lib/gpu as a library 2017-08-27 17:00:56 -04:00
Christoph Junghans 5308ee67fa fix shared build and mscg install 2017-08-27 13:45:48 -06:00
Christoph Junghans c196025ea9 make molfile less special 2017-08-27 12:23:30 -06:00
Christoph Junghans bc11868986 cmake: fixed a typo 2017-08-27 12:13:35 -06:00
Christoph Junghans e4415735f2 check for '-fno-second-underscore' 2017-08-27 12:10:46 -06:00
Christoph Junghans 98f27162ba make libmpi_stubs 2017-08-27 11:37:57 -06:00
Christoph Junghans bdc117bf10 cmake: convert mscg into a lib 2017-08-27 07:15:00 -06:00
Christoph Junghans b7ec720f91 link QUIP against LAPACK_LIB too 2017-08-27 07:13:55 -06:00
Christoph Junghans 47f16c0d70 cmake: move shared libs install warning in one place 2017-08-27 07:06:08 -06:00
Richard Berger 76926b7fcf Compile linalg as library and track link dependencies for correct link order 2017-08-27 03:54:40 -04:00
Richard Berger 67ae2719a8 Simplify lib build by using target_include_directories 2017-08-27 03:04:32 -04:00
Christoph Junghans c5ccbbeea7 cmake: fix 'make test' 2017-08-22 07:13:04 -06:00
Richard Berger e2a1b666be Merge remote-tracking branch 'junghans/cmake_flags_summary' into cmake_improvements 2017-08-21 20:54:24 -04:00
Richard Berger ad0ecfa507 Merge remote-tracking branch 'junghans/lammps_suffix' into cmake_improvements 2017-08-21 20:53:53 -04:00
Christoph Junghans cf3f15b0a5 cmake: make h5md includes local 2017-08-21 15:04:03 -06:00
Christoph Junghans 5fcc19777c cmake: fix molfile compile 2017-08-21 14:24:00 -06:00
Christoph Junghans 1f4c550f9f cmake: make awpmd includes local 2017-08-21 13:09:52 -06:00
Christoph Junghans c8aa06b959 cmake: build libs separate 2017-08-21 11:12:36 -06:00
Christoph Junghans bdccdbf2c2 cmake: make linker flags more clear 2017-08-21 10:20:56 -06:00
Christoph Junghans 6d86697b3f cmake: move option in user options block 2017-08-21 10:18:20 -06:00
Christoph Junghans 892a3f8609 cmake: make _ in LAMMPS_MACHINE implicit 2017-08-20 09:39:51 -06:00
Christoph Junghans de5883b7bb cmake: LAMMPS_SUFFIX -> LAMMPS_MACHINE 2017-08-20 09:27:12 -06:00
Christoph Junghans b1615d1839 cmake: print flag summary 2017-08-20 09:17:49 -06:00
Richard Berger aef2416ece Simplify CMake script 2017-08-20 10:49:30 -04:00
Christoph Junghans 00a78cfa1a cmake: add LAMMPS_SUFFIX 2017-08-20 08:30:09 -06:00
Richard Berger c9d41dbb47 Ignore installed package files when using cmake 2017-08-19 06:33:27 -04:00
Richard Berger 1a80d4bc13 Remove style files in src dir while running cmake 2017-08-19 05:55:51 -04:00
Richard Berger 93190a548a Merge branch 'cmake' of github.com:junghans/lammps into cmake 2017-07-31 11:48:27 -06:00
Richard Berger 72f50c91ee Add -DLAMMPS_EXCEPTIONS flag 2017-07-31 11:48:22 -06:00
Christoph Junghans 408d9d99a9 cmake: improve some error messages 2017-07-31 11:35:41 -06:00
Christoph Junghans 0231cc38a3 cmake: some more typo fixes 2017-07-25 19:09:20 -06:00
Christoph Junghans 6716de5320 allow user to override PYTHON_INSTDIR 2017-07-24 20:17:17 -06:00
Christoph Junghans f2023431f6 cmake: fixed another typo 2017-07-24 12:54:26 -06:00
Christoph Junghans 126d9cd3bc add GZIP and FFMPEG status 2017-07-22 13:57:15 -06:00
Christoph Junghans 74deeeca58 cmake: fixed another typo 2017-07-21 11:50:13 -06:00
Christoph Junghans c010edc4fd cmake: fixed two typos 2017-07-21 11:38:02 -06:00
Christoph Junghans e8e9ea8392 added one trivial test 2017-07-20 16:14:02 -06:00
Christoph Junghans c88d1e5510 make ENABLE_ALL work out of the box 2017-07-20 15:15:29 -06:00
Christoph Junghans 427ca88dd4 cmake: error for POEMS + BODY package 2017-07-20 15:02:41 -06:00
Christoph Junghans 1749d643c7 GPU: bring back CUDPP_OPT 2017-07-20 14:30:52 -06:00
Christoph Junghans f037f89f5f fix GPU + BUILD_SHARED_LIBS 
X-Thanks: Robert Maynard <robert.maynard@kitware.com>
 2017-07-20 14:12:23 -06:00
Christoph Junghans 488609a5fd make FFT a selective option 2017-07-19 18:54:15 -06:00
Christoph Junghans 01bcb79bdc cmake: clean up and updated comments 2017-07-19 18:34:07 -06:00
Christoph Junghans babba1870e added FFTW2 support 2017-07-19 15:33:02 -06:00
Christoph Junghans a99e3ef4f0 cmake: fix typo and pkg info 2017-07-19 15:15:59 -06:00
Christoph Junghans c95db97b83 fix PYTHON install 2017-07-19 15:15:24 -06:00
Christoph Junghans 2961ba7ebb added MKL support 2017-07-19 10:35:48 -06:00
Christoph Junghans e2ad4fa745 GPU: cubin not needed 2017-07-18 19:29:40 -06:00
Christoph Junghans acbc60319f GPU: clean up part 2 2017-07-18 18:43:51 -06:00
Christoph Junghans e6f5f77edf GPU: clean up 2017-07-18 18:38:36 -06:00
Christoph Junghans 864fd9cd87 remove cubin_headers hack 2017-07-18 18:20:23 -06:00
Christoph Junghans 4d65c327f5 added minimal README 2017-07-18 16:06:29 -06:00
Christoph Junghans c3d9786616 GPU compiles 2017-07-18 16:01:35 -06:00
Christoph Junghans a9eaeb4d95 working on GPU build 2017-07-18 13:47:03 -06:00
Christoph Junghans 3c3baf34c4 GPU: added cuda includedir 2017-07-17 15:04:07 -06:00
Christoph Junghans 8bc3184611 added support for LAMMPS_FFMPEG 2017-07-17 14:01:05 -06:00
Christoph Junghans 050a82af58 fix LAMMPS_LONGLONG_TO_LONG description 2017-07-17 13:28:34 -06:00
Christoph Junghans 99f5f82b02 added support for LAMMPS_MEMALIGN and LAMMPS_LONGLONG_TO_LONG 2017-07-17 13:26:46 -06:00
Christoph Junghans a3885b78ad added support -DLAMMPS_XDR and -DPACK_* 2017-07-17 13:21:42 -06:00
Christoph Junghans 08c920029f added lammps size option 2017-07-17 12:22:28 -06:00
Christoph Junghans 2411192ab4 cmake: add cross-configure warning 2017-07-17 11:52:06 -06:00
Christoph Junghans 5ee2c31038 split PACKAGES, get ENABLE-ALL right 2017-07-17 11:01:08 -06:00
Richard Berger 1c1a1db366 Fix typo 2017-07-17 11:55:05 -04:00
Christoph Junghans 80e4448614 added GPU 2017-07-16 23:03:11 -06:00
Christoph Junghans 385c6f7f2b cmake: clean up 2017-07-16 22:53:53 -06:00
Christoph Junghans fc1be074b2 added USER-INTEL 2017-07-16 22:52:59 -06:00
Christoph Junghans 7605f72c9a finish USER-QMMM 2017-07-16 22:37:51 -06:00
Christoph Junghans 22ecd9b8d2 started on USER-QMMM 2017-07-16 22:07:21 -06:00
Christoph Junghans 7dd5068740 allow internal lapack 2017-07-16 21:43:29 -06:00
Christoph Junghans fa0f8a9e2a added USER-QUIP 2017-07-16 21:31:57 -06:00
Christoph Junghans d6f05ea309 USER_OMP -> USER-OMP 2017-07-16 20:19:20 -06:00
Christoph Junghans b6385d6ce2 add OpenKIM support 2017-07-16 20:17:41 -06:00
Richard Berger 2978cce8db Added OPT 2017-07-16 20:52:38 -04:00
Richard Berger 9991f679ae added USER-VTK 2017-07-16 20:41:42 -04:00
Christoph Junghans fc2e8b3c5e more USER packages 2017-07-16 17:52:43 -06:00
Christoph Junghans bb87bd4ac7 enable more user packages 2017-07-16 17:01:28 -06:00
Christoph Junghans d50b62837b add USER-AWPMD 2017-07-16 16:45:28 -06:00
Christoph Junghans c64424754d added USER-ATC 2017-07-16 16:18:58 -06:00
Christoph Junghans c549a16a85 enable REPLICA RIGID SHOCK SNAP SRD VORONOI 2017-07-16 11:30:09 -06:00
Christoph Junghans 140182fb0b added support for QEQ 2017-07-16 11:14:08 -06:00
Christoph Junghans 742eee1966 added support for POEMS 2017-07-16 11:07:36 -06:00
Christoph Junghans 4812d4c659 enable PERI 2017-07-16 10:48:29 -06:00
Christoph Junghans 95d9d32307 add support for MSCG 2017-07-16 10:37:24 -06:00
Christoph Junghans f50a757dc6 added MPIIO support 2017-07-16 08:32:14 -06:00
Christoph Junghans 01f5136584 cmake: clean up 2017-07-16 08:22:19 -06:00
Richard Berger fa1f38596c Add support for PYTHON in CMake build 2017-07-15 18:29:33 -05:00
Christoph Junghans 23540cfc94 enable MISC 2017-07-15 16:54:27 -06:00
Richard Berger fdb5ccefc7 Merge branch 'cmake' of github.com:junghans/lammps into cmake 2017-07-15 17:47:53 -05:00
Christoph Junghans 629f112915 add support for MEAM 2017-07-15 16:44:03 -06:00
Richard Berger acd315e97a Add basic KOKKOS support to CMake build 2017-07-15 15:33:36 -05:00
Richard Berger b15f75d37b Merge branch 'cmake' of github.com:junghans/lammps into cmake 2017-07-14 22:08:06 -05:00
Richard Berger 5e841bfe15 Added USER-OMP support to CMake build 2017-07-14 22:07:53 -05:00
Christoph Junghans d079b2f758 CreateStyleHeader: use temp file 2017-07-14 18:37:06 -06:00
Christoph Junghans 54f2b02ac8 cmake: fix install 2017-07-14 18:33:27 -06:00
Christoph Junghans 0a6e9c8bf6 added ENABLE_ALL option 2017-07-14 17:41:13 -06:00
Richard Berger b85979503f Add CMake support for more packages 
BODY, COLLOID, CLASS2, COMPRESS, CORESHELL, DIPOLE, GRANULAR, MC, MOLECULE, MANYBODY, RIGID
 2017-07-14 18:19:59 -05:00
Richard Berger c7e218f310 Merge branch 'cmake' of github.com:junghans/lammps into cmake 2017-07-14 18:06:27 -05:00
Richard Berger 335ef11a7b Added style header generation with CMake 2017-07-14 17:49:05 -05:00
Christoph Junghans d5dcb3d329 add support for KSPACE 2017-07-14 15:55:36 -06:00
Christoph Junghans c07adac22d add support for LAMMPS_GZIP 2017-07-14 14:49:53 -06:00
Christoph Junghans e4e1252152 fix LAMMPS_PNG 2017-07-14 14:44:44 -06:00
Christoph Junghans 842dc1b58c cmake: collect link libs 2017-07-14 14:21:21 -06:00
Richard Berger a566419ca6 Add LAMMPS_LIB_SOURCE_DIR variable in CMakeLists.txt 2017-07-14 04:36:52 -05:00
Richard Berger fdd3d802f0 Clean up CMakeList.txt by introducing LAMMPS_SOURCE_DIR variable 2017-07-14 04:00:38 -05:00
Richard Berger a86b0d4c1b Add PNG library detection to CMakeList.txt 2017-07-14 03:53:07 -05:00
Christoph Junghans 7f1789a0c4 cmake: add support for REAX and hence Fortran 2017-07-13 23:30:46 -06:00
Christoph Junghans bfb449cec9 cmake: furhter improvments 
* Add support for one package
* Add support for JPEG as external package
* Use pre-generated style header
  * TODO write a script to generate them
 2017-07-13 22:54:51 -06:00