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316 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 4faeda28ee allow cross-compiling from linux to windows with cmake 2018-08-02 06:38:25 -04:00
Steve Plimpton eb967a8a6c
Merge pull request #1027 from akohlmey/move-cdeam 
Move pair style eam/cd from USER-MISC to MANYBODY
 2018-07-31 10:39:18 -06:00
Steve Plimpton bbaf522430
Merge pull request #1024 from akohlmey/cmake-dependencies-fixups 
Resolve object dependency problems for CMake build system
 2018-07-31 08:50:33 -06:00
Axel Kohlmeyer 24e293326d
Remove disabled line and add comment on package dependencies 2018-07-31 09:36:35 +02:00
Axel Kohlmeyer f3615e83e8 move pair style eam/cd from USER-MISC to MANYBODY and update docs accordingly 2018-07-31 09:18:37 +02:00
Axel Kohlmeyer ee822bec1b selectively handle dependency of qeq/fire on MANYBODY 2018-07-30 20:04:31 +02:00
Axel Kohlmeyer b02362b943 add manual treatment of source dependencies between USER-REAXC and USER-OMP 2018-07-30 19:09:16 +02:00
Axel Kohlmeyer 82c9e8a52c add explicit pattern based dependencies for CORESHELL packages, so KSPACE is no longer enforced 2018-07-30 18:56:56 +02:00
Axel Kohlmeyer 882e1e5138 resolve dependency problem between RIGID and USER-OMP package 2018-07-30 18:32:28 +02:00
Richard Berger fa9b46fb40 Add BUILD_DOC option to CMake README.md 2018-07-29 00:08:20 -04:00
Richard Berger 8fccf6b9b4 Use absolute paths for docenv 2018-07-28 23:31:50 -04:00
Richard Berger 99985a1d5b Add profile.d files to set LAMMPS_POTENTIALS environment variable 2018-07-27 20:31:53 -04:00
Richard Berger 06335e77cb Ensure doc is built by default when enabled 2018-07-27 02:56:26 -04:00
Richard Berger 9ffd262039 Add CMake target for html documentation 2018-07-27 02:46:36 -04:00
Richard Berger c8b9a727e4 Add potential files to CMake install target 2018-07-27 00:35:08 -04:00
Steven J. Plimpton c2c654c87b CMake additions to new MESSAGE package 2018-07-24 11:44:15 -06:00
Axel Kohlmeyer 35ffa0a214 update MD5SUM entry in CMake build system 2018-07-23 12:36:29 -04:00
Christoph Junghans 4ac47ba037 cmake/README.md: fix GPU_ARCH options 2018-07-12 07:27:11 -06:00
Richard Berger b819018084 Revert change to CMakeLists.txt which only works with 3.9+ 2018-06-29 15:31:15 -04:00
Axel Kohlmeyer ad4720ef00 make various compiler instrumentation flags "advanced" options 2018-06-29 01:00:20 -04:00
Axel Kohlmeyer 946bca82c5 add options to support GNU gcc sanitizers 2018-06-29 00:56:35 -04:00
Axel Kohlmeyer 85d7f7ddc9 Merge branch 'cmake_presets' of https://github.com/rbberger/lammps into collected-cmake-changes 2018-06-29 00:23:52 -04:00
Axel Kohlmeyer ee0e9f94f1 Merge branch 'cmake_misc' of https://github.com/junghans/lammps into collected-cmake-changes 2018-06-29 00:16:19 -04:00
Axel Kohlmeyer 9f1aabea50 Merge branch 'cmake-fix-check-for-installed' of https://github.com/akohlmey/lammps into collected-cmake-changes 2018-06-29 00:13:23 -04:00
Axel Kohlmeyer b3bc5fd823 Merge branch 'record-compile-flags' of https://github.com/akohlmey/lammps into collected-cmake-changes 2018-06-29 00:09:51 -04:00
Richard Berger e0dc53ab3f Simplify CreateStyleHeader CMake utility 2018-06-28 14:22:37 -04:00
Richard Berger 206d349d5b Simplify DetectBuildSystemConflict CMake utility 2018-06-28 14:16:56 -04:00
Richard Berger 4d629872d8 CMake preset docs wording 2018-06-28 14:05:25 -04:00
Christoph Junghans 0df8587c18 cmake: make GPU_ARCH free form 2018-06-28 11:13:51 -06:00
Richard Berger 23fb0370a9 Update CMake documentation 2018-06-28 00:39:24 -04:00
Axel Kohlmeyer a043ddcb82
Merge branch 'master' into cmake_misc 2018-06-27 21:12:25 -04:00
Christoph Junghans a2b2507121 cmake: remove ENABLE_ALL option 2018-06-27 19:02:10 -06:00
Steve Plimpton 6bd5a3d69b
Merge pull request #935 from julient31/spin_origin 
Spin origin
 2018-06-27 16:58:27 -06:00
Richard Berger 20fe0cd9d0 Define CMake presets 2018-06-27 16:41:10 -04:00
Axel Kohlmeyer 38cdc1828d insert spin package into make and cmake build system 2018-06-27 15:29:24 -04:00
Christoph Junghans 9353569d30 cmake: add KOKKOS_ARCH to summary 2018-06-27 13:25:56 -06:00
Christoph Junghans 868f5711a2 cmake: fix summary for GPU 2018-06-27 13:23:35 -06:00
Christoph Junghans 7ffab9a228 cmake: added INJECT_KNL_FLAG option 2018-06-27 13:22:22 -06:00
Christian F. A. Negre bec82e4045 Added new checksum value 2018-06-25 14:23:44 -06:00
Axel Kohlmeyer 6a9251245c
update MD5 sum for latte-v1.2.0.tar.gz src archive 2018-06-25 09:43:37 -04:00
Christoph Junghans cb2cf5b773
cmake: fixed comment 2018-06-25 06:31:09 -06:00
Christoph Junghans c4d0994d5e
cmake: fixed a typo 2018-06-25 06:29:24 -06:00
Richard Berger e2c03f0596 Simplify build system conflict checks 
- removes redundant code for conflict checks
- updates and expands original check to report fatal error instead of ignoring
  files
- removes obsolete DetectAndRemovePackageHeader and RemovePackageHeader utility
  functions which are no longer needed
- adds utility function DetectBuildSystemConflict, which loops over files and
  reports an error if they exist in the lammps src directory.
- updates definition of LAMMPS_SOURCE_DIR, LAMMPS_LIB_SOURCE_DIR and
  LAMMPS_LIB_BINARY_DIR to be absolute paths. This improves instructions in
  error messages
 2018-06-25 03:09:42 -04:00
Christoph Junghans 0b1d4a1696 liblammps.pc: fix lib suffix 2018-06-22 17:06:39 -06:00
Christoph Junghans 264e4fd3b1 cmake: fix for <cmake-3.4 2018-06-22 17:05:55 -06:00
Christoph Junghans ce0f3daad6 cmake: don't include quiet packages in summary 2018-06-22 11:43:52 -06:00
Christoph Junghans cb7b23e220 cmake: add BUILD_EXE option 2018-06-22 11:11:09 -06:00
Christoph Junghans 3f17d33fbe cmake: add BUILD_LIB option 2018-06-22 11:06:12 -06:00
Christian F. A. Negre 2165a2aa9b Changed version on cmakelist and install.py 2018-06-22 10:04:20 -06:00
Christoph Junghans ac41cc2c9a cmake: add GPU_PREC status output 2018-06-22 09:02:10 -06:00
Axel Kohlmeyer 62984c1de0 small tweaks: improve messages and comments 2018-06-22 08:02:17 -04:00
Axel Kohlmeyer 04d040b863 update make purge list and fix checking for styles and installed package files in cmake 2018-06-22 07:57:03 -04:00
Axel Kohlmeyer dcdc7877a4 make compile time output more consistent and complete 2018-06-22 07:05:09 -04:00
Axel Kohlmeyer 7da8e69b45 add code to create lmpinstalledpkgs.h file with cmake 2018-06-21 19:08:09 -04:00
Richard Berger 4ca3d30db7 Add BUILD_MPI and BUILD_OMP in cmake docs 2018-06-21 14:45:00 -04:00
Richard Berger 65c895721f Update README.md to reflect change ENABLE_* to PKG_* 2018-06-21 12:32:46 -04:00
Richard Berger bfacfc46be Add TOC to README.md 2018-06-21 12:32:46 -04:00
Richard Berger 919d95d375 Fill in package descriptions 2018-06-21 12:32:46 -04:00
Richard Berger 258185690d Fixup GitHub markup version 2018-06-21 12:32:46 -04:00
Richard Berger cea0227f14 Expand CMake build documentation 2018-06-21 12:32:32 -04:00
Christoph Junghans 5a3ef99272 cmake: implicit fortran libs need to linked last 2018-06-18 16:11:31 -06:00
Steve Plimpton 87dcef7115
Merge pull request #952 from rbberger/coverage 
Add code coverage target to CMake
 2018-06-18 10:08:31 -06:00
Steve Plimpton 16cc613993
Merge pull request #920 from junghans/mscg 
cmake: add DOWNLOAD_MSCG option
 2018-06-18 10:06:16 -06:00
Richard Berger d830fc2301 Inline find_program() for gcovr 2018-06-16 00:40:10 -04:00
Richard Berger 47458f1ca0 Add code coverage target to CMake 2018-06-15 17:57:33 -04:00
Steve Plimpton fcf9ed0fc2
Merge pull request #946 from b-v/patch-1 
Update README.md
 2018-06-13 13:01:15 -06:00
Steve Plimpton 661848139c
Merge pull request #926 from ndtrung81/gpu-updates 
some updates to the GPU package
 2018-06-13 12:57:01 -06:00
b-v 12d8370ec5
Update README.md 2018-06-12 23:03:33 +01:00
Christoph Junghans 37268e435b Merge remote-tracking branch 'origin/master' into mscg 2018-06-08 18:06:06 -06:00
Christoph Junghans 965ac3cedd cmake: lower cmake requirement to 2.8.12 2018-06-08 16:18:02 -06:00
Christoph Junghans 30e3e9ab88 cmake: simplify Fortran linkage 2018-06-08 16:14:28 -06:00
Richard Berger 6c42c9b378 Add missing OCL_TUNE define to CMake build 2018-05-22 20:21:58 -04:00
Christoph Junghans df3eb36519 cmake: KOKKOS enables C++-11 internally 2018-05-20 08:22:20 -06:00
Christoph Junghans bb6dcb8ebd cmake: make CORESHELL depend on KSPACE 2018-05-20 07:54:00 -06:00
Christoph Junghans e6f76451eb cmake: fix pkg_depend macro 2018-05-20 07:27:22 -06:00
Christoph Junghans cfb350d40b cmake: QMMM and H5MD need C 2018-05-19 11:07:19 -06:00
Christoph Junghans 2e7b919774 linalg: update to netlib lapack-3.7.1 2018-05-18 15:20:47 -06:00
Christoph Junghans 6997aedf30 cmake: avoid warning of missing include dir 2018-05-18 15:06:54 -06:00
Christoph Junghans 6944973484 cmake: don't build Eigen3 for USER-SMD 2018-05-17 20:07:43 -06:00
Christoph Junghans 9e82c86fbd cmake: minor improvement for MSCG 2018-05-17 20:01:33 -06:00
Christoph Junghans 68dd7d4f2b cmake: fix 2 typos in MSCG build 2018-05-17 17:43:16 -06:00
Christoph Junghans b2da3ca3e9 cmake: add DOWNLOAD_MSCG option 2018-05-17 17:23:54 -06:00
Steve Plimpton bebf25dcb3
Merge pull request #912 from ellio167/kim-update 
Update to kim-api-v1.9.5
 2018-05-14 16:16:18 -06:00
Christoph Junghans 55d8cc0341 cmake: add DOWNLOAD_KIM option 2018-05-12 09:48:15 -06:00
Christoph Junghans 6b73e29f64 cmake: update kim to v1.9.5 2018-05-12 09:43:13 -06:00
Christoph Junghans 06c18dd36c cmake: make CMAKE_VERBOSE_MAKEFILE option visible 2018-05-11 17:50:50 -06:00
Christoph Junghans 55bd823339 cmake: fix icc versioning 2018-05-11 17:48:31 -06:00
Christoph Junghans 8952b1107c cmake: add user overwrite for USER-INTEL 2018-05-11 15:33:18 -06:00
Christoph Junghans b3b3c225e8 cmake: check that USER-INTEL flags actually work 2018-05-11 15:32:32 -06:00
Christoph Junghans 4820cef5d4 cmake: USER-INTEL fix flags 2018-05-11 15:19:29 -06:00
Christoph Junghans a5d29fa52e Merge remote-tracking branch 'origin/master' into cmake_intel 2018-05-11 14:13:30 -06:00
Christoph Junghans 944dab1351 USER-INTEL: enforce icc and add icc flags 2018-05-11 11:53:34 -06:00
Christoph Junghans c50258e89c cmake: ENABLE -> PKG for packages 2018-05-11 07:51:59 -06:00
Christoph Junghans 66caf1c1a3 cmake: rename PNG,JPEG options to WITH_* 2018-05-10 20:33:18 -06:00
Axel Kohlmeyer 95eb86d6c7 Need to use MPI_CXX_INCLUDE_PATH instead of MPI_C_INCLUDE_PATH on Fedora 28 with cmake 3.11 2018-05-10 21:20:06 -04:00
Christoph Junghans d43c556263 cmake: fix typo and added summary for KSPACE package 2018-05-10 16:11:10 -06:00
Christoph Junghans d7992f324d cmake: summary, fix typo, more info 2018-05-10 14:30:45 -06:00
Christoph Junghans a25895d31d cmake: add FFT_SINGLE option 2018-05-10 12:52:04 -06:00