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14516 Commits

Author SHA1 Message Date
Christoph Junghans a43e74180a cmake: add downlad option for LATTE 2018-05-10 11:09:15 -06:00
Christoph Junghans 6626cd5aaa cmake: add Eigen3 download for USER-SMD 2018-05-10 11:04:56 -06:00
Christoph Junghans 6c91cc1f76 cmake: rename ENABLE_MPI to BUILD_MPI 2018-05-09 23:12:00 -06:00
Christoph Junghans 4e42ee2cfc cmake: add BUILD_OMP option 2018-05-09 23:09:23 -06:00
Christoph Junghans 25cef528c9 cmake: remove -fno-second-underscore injection 2018-05-09 23:03:22 -06:00
Christoph Junghans 6359392834 cmake: MEAM needs a C compiler 2018-05-09 23:02:00 -06:00
Christoph Junghans f90af1839e cmake: add a warning for QMMM 2018-05-09 22:42:33 -06:00
Christoph Junghans 2ebd4eb26e cmake: COMPRESS needs zlib 2018-05-09 22:24:22 -06:00
Christoph Junghans 2797afbf3e cmake: only enable CXX by default 2018-05-09 22:16:19 -06:00
Christoph Junghans 635383c00c cmake: cache check for installed packages 2018-05-09 22:09:19 -06:00
Christoph Junghans a001f2c248 cmake: turn PNG, JPEG, GZIP and FFMPEG into options 2018-05-09 15:54:04 -06:00
Christoph Junghans 8104568b6a cmake: improve check again make-based build system 2018-05-09 15:26:59 -06:00
Christoph Junghans 96d1c421df cmake: improve summary 2018-05-09 15:19:52 -06:00
Steve Plimpton dde271db36
Merge pull request #900 from lammps/install 
Consistency tweaks to various package Install.sh files and related shell scripts
 2018-05-09 15:10:35 -06:00
Axel Kohlmeyer a7a83b118d update dependencies for USER-CGSDK package. make script permissions consistent 2018-05-09 16:13:54 -04:00
Axel Kohlmeyer 8697cac6aa make QEQ package depend on MANYBODY 
the qeq/fire style depends on pair style comb,
thus QEQ needs and explicit Install.sh file and
it has to depend on MANYBODY
 2018-05-09 16:06:37 -04:00
Steven J. Plimpton 793260f227 consistency tweak to package LATTE Install.sh file 2018-05-09 11:47:57 -06:00
Steve Plimpton e5a589e05a
Merge pull request #898 from robeme/fix_restrain_individual_energies 
Output individual energies in fix restrain
 2018-05-09 11:43:52 -06:00
Steve Plimpton dc8e141501
Merge pull request #896 from akohlmey/cplusplus-compliance-lib 
C++ style header includes and C++ standard conforming code changes in lib folder
 2018-05-09 11:43:03 -06:00
Steve Plimpton 9f03a6798f
Merge pull request #880 from stanmoore1/kk_dep 
Remove Kokkos deprecated code
 2018-05-09 11:41:25 -06:00
Axel Kohlmeyer b4e5828a60
Update fix_restrain.cpp 2018-05-08 15:36:32 -04:00
Axel Kohlmeyer 671876efef
Make the description of global properties more explicit 2018-05-08 15:33:42 -04:00
Axel Kohlmeyer 8705ea9fc5 replace pointless use of strncat() emulating strcat() with plain strcat() 2018-05-08 08:49:05 -04:00
robeme 16697fc4cb forgot to reduce energies 2018-05-08 10:46:41 +02:00
robeme 53fc9f1f0f updated doc for new fix restrain output 2018-05-08 10:11:00 +02:00
robeme 6960529594 set appropriate flags for computing a vector in constructor of fix restrain 2018-05-08 10:02:10 +02:00
Axel Kohlmeyer fccc16f42c tune OpenCL for generic architecture by default 2018-05-08 00:50:23 -04:00
Axel Kohlmeyer e7e1827e57 remove variable length arrays in gpu lib 2018-05-08 00:48:53 -04:00
Axel Kohlmeyer c9817b0db9 update src/.gitignore 2018-05-08 00:33:27 -04:00
Axel Kohlmeyer 318dfd0613 correct indentation 2018-05-08 00:32:49 -04:00
Axel Kohlmeyer f4d14c96e8 convert poems lib to use c++-style header includes 2018-05-08 00:29:56 -04:00
Axel Kohlmeyer 3394d18a2a convert gpu lib to use c++-style include files 2018-05-08 00:25:10 -04:00
Axel Kohlmeyer ff6507e7b7 convert colvars lib to use c++ style header files 2018-05-08 00:17:57 -04:00
Axel Kohlmeyer fff962646f convert awpmd header include to c++ style 2018-05-08 00:10:20 -04:00
Axel Kohlmeyer f39a8d46d1 convert atc library header files to C++ style 2018-05-08 00:05:18 -04:00
Steve Plimpton 808eb2a25e
Merge pull request #895 from junghans/cmake 
cmake: remove obsolete BODY/POEMS conflict
 2018-05-07 16:43:25 -06:00
Axel Kohlmeyer 1888b616c4 remove some extra semicolons 2018-05-07 18:04:25 -04:00
Christoph Junghans 761b15b8f4 cmake: remove obsolete BODY/POEMS conflict 2018-05-07 16:03:23 -06:00
Stan Moore cde6e9b7c4 Fix CUDA issue in pair_exp6_rx_kokkos 2018-05-07 15:51:15 -06:00
Axel Kohlmeyer 104dde27ed eliminate variable length arrays from AtC lib for C++ standard compliance 2018-05-07 17:36:34 -04:00
Steve Plimpton bfdfd36c1c
Merge pull request #894 from akohlmey/cplusplus-clang-fixes 
More fixes to conform with C++ standards as indicated by Clang
 2018-05-07 14:53:43 -06:00
Steve Plimpton a4759210a8
Merge pull request #893 from ohenrich/user-cgdna 
Docs update and journal reference for USER-CGDNA package
 2018-05-07 14:39:32 -06:00
Steve Plimpton 7fed6c7e4c
Merge pull request #634 from craabreu/master 
Computation of forces/torques on rigid bodies moved to post_force
 2018-05-07 14:39:10 -06:00
Axel Kohlmeyer 82217001c8 must use fabs() on doubles, not abs(), to avoid ambiguity 2018-05-07 15:56:35 -04:00
Axel Kohlmeyer b2370b6986 use correct namespace when instantiating IntelBuffers; 2018-05-07 15:49:51 -04:00
Stan Moore 624173d25a Merge branch 'master' into kk_dep 2018-05-07 13:42:33 -06:00
Axel Kohlmeyer 7cf42e42eb
make links to citations unique across files 2/2 2018-05-07 14:25:18 -04:00
Axel Kohlmeyer d80b375e26
make links to citations unique across files 1/2 2018-05-07 14:24:00 -04:00
Axel Kohlmeyer d203118286 update rigid body reference outputs. add bodyforces early examples 2018-05-07 14:19:50 -04:00
Steve Plimpton 74fbb84b8c
Merge pull request #878 from jrgissing/group_extract 
Group extract
 2018-05-07 11:45:37 -06:00