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14589 Commits

Author SHA1 Message Date
Axel Kohlmeyer 724ade0af3 silence compiler warnings about bool vs int in AtC lib 2018-05-10 18:48:47 -04:00
Christoph Junghans d43c556263 cmake: fix typo and added summary for KSPACE package 2018-05-10 16:11:10 -06:00
Axel Kohlmeyer 40a8b1af79 fix stupid bug in AtC when using alloca() instead of VLAs 2018-05-10 17:42:10 -04:00
Steve Plimpton 33a41a4fb3
Merge pull request #906 from akohlmey/recover-jenkins 
Recover jenkins test builds
 2018-05-10 15:20:01 -06:00
Christoph Junghans d7992f324d cmake: summary, fix typo, more info 2018-05-10 14:30:45 -06:00
Axel Kohlmeyer 79d1d3458e revive lib/atc/Makefile.mpic++ 2018-05-10 15:44:36 -04:00
Christoph Junghans a25895d31d cmake: add FFT_SINGLE option 2018-05-10 12:52:04 -06:00
Christoph Junghans 4f762deff8 cmake: drop FFTW2 support 2018-05-10 12:37:11 -06:00
Christoph Junghans 843f89fc92 cmake: add GPU into to summary 2018-05-10 12:36:09 -06:00
Christoph Junghans 6336c3b975 cmake: add option to download voro 2018-05-10 12:31:55 -06:00
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
Steve Plimpton aa1d815fe5
Merge pull request #904 from jrgissing/typing_bugfix 
Retyping parameters bugfix
 2018-05-10 06:56:50 -06:00
jrgissing 863a85353a type reassignment bugfix for edge atoms 2018-05-09 23:55:04 -06:00
Jacob Gissinger 662535865f
Merge pull request #12 from lammps/master 
rebase
 2018-05-09 23:51:57 -06:00
Axel Kohlmeyer 6226ec8831 import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h 2018-05-10 01:32:57 -04:00
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
Axel Kohlmeyer 1224296365 move enum{INT,DOUBLE,STRING,BIGINT}; to Dump class in dump.h 2018-05-10 01:09:04 -04:00
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
Axel Kohlmeyer 71e1867dd2 move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class 2018-05-10 00:50:20 -04:00
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
Axel Kohlmeyer 3682bc47c2 move enum{NO_REMAP,X_REMAP,V_REMAP} to Domain class in domain.h 2018-05-10 00:20:10 -04:00
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
Axel Kohlmeyer b6a8168e3f fix bug in procmap Comm::MULTIPLE import 2018-05-10 00:02:12 -04:00
Axel Kohlmeyer 71fce2e413 move enum{SINGLE,MULTI} and enum{MULTIPLE} to Comm in comm.h 2018-05-09 23:57:24 -04:00
Axel Kohlmeyer 994fd2af0e move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h 2018-05-09 23:46:09 -04:00
Axel Kohlmeyer d8138a5b4c move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it 2018-05-09 18:11:31 -04:00
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
Tim Mattox 96c5c92b1a USER-DPD: bugfix for AtomVecDPD::unpack_restart() and the Kokkos version 
Also, cleaned up UCG_MASK and UCGNEW_MASK usage in atom_vec_dpd_kokkos.cpp
Fixes a crash when using the python interface on a 2nd LAMMPS invocation
when using the restart (or replicate) commands, because of garbage
in the uCG and uCGnew arrays leftover from the previous LAMMPS invocation.
 2018-05-09 15:00:10 -05:00
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