jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
26,131 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

26131 Commits

Author SHA1 Message Date
Axel Kohlmeyer 69224ea682
must skip this test if USER-OMP is installed but OpenMP not enabled 2021-05-03 15:30:48 -04:00
Axel Kohlmeyer 8e2ecbc7ac
detect Linux distribution, if possible and include in OS info output 2021-05-03 12:12:15 -04:00
Axel Kohlmeyer 8cf2cd5875
update for 32-bit MinGW64 compatibility 2021-05-03 11:38:41 -04:00
Axel Kohlmeyer 37cd51f3e4
tar file was updated one more time 2021-05-02 23:30:02 -04:00
Axel Kohlmeyer 16964e12bc
remove fragile OpenMP thread checks 2021-05-02 22:06:08 -04:00
Axel Kohlmeyer 7e04c6933d
update opencl-loader library to be compatible with mingw 8 and later 2021-05-02 22:04:27 -04:00
Axel Kohlmeyer b4a70880d9
Merge pull request from rbberger/gpu_updates 
Updates to the GPU package
 2021-04-30 19:32:44 -04:00
Axel Kohlmeyer 74a382a304
Merge pull request from akohlmey/update-opencl 
Update OpenCL ICD loader library to OpenCL specifications version 3.0.7
 2021-04-30 18:55:09 -04:00
Richard Berger 17242550c1
Update comment 2021-04-30 17:09:48 -04:00
Richard Berger d8220e2773
CMake: Rebuild OpenCL kernel headers when code changes 2021-04-30 17:04:12 -04:00
Axel Kohlmeyer 6f5881e151
Merge pull request from msvbd/dpd_extended 
Generalized DPD pair styles: dpd/ext and dpd/ext/tstat
 2021-04-30 13:26:16 -04:00
Axel Kohlmeyer 8d8158396f
Merge pull request from agiliopadua/examples 
New examples for FEP calculation and references in doc pages
 2021-04-30 12:55:57 -04:00
Richard Berger 85ba1e9e3b
Fix documentation build by adding explicit dependency to six 2021-04-30 12:27:21 -04:00
Axel Kohlmeyer b7fb28f940
Merge pull request from akohlmey/varargs-log-error-functions 
Overload utils::logmesg(), Error::all(), and Error::one() so they can take a format string and a variable number of arguments
 2021-04-30 12:12:13 -04:00
Richard Berger 6029445ab5
Fix tagint datatype with LAMMPS_BIGBIG in OpenCL 
The previous version was trying to use 16 byte integers.
 2021-04-30 12:01:56 -04:00
Axel Kohlmeyer 0ec6cec117
Merge pull request from jrgissing/bond/react-create_atoms_bugfix 
bond/react: create atoms bugfix
 2021-04-30 11:40:37 -04:00
Axel Kohlmeyer 8b13d75e7f
update OpenCL loader library to the 3.0.7 specs 2021-04-30 09:28:56 -04:00
Axel Kohlmeyer 375f8e7054
support loading OpenCL functions up to the OpenCL 3.0 standard 2021-04-30 09:28:01 -04:00
Richard Berger 8dfcdc4b3c
Revert "activate workaround for problems with new GPU code neighbor lists" 
This reverts commit a28d9a6e69.
 2021-04-29 19:24:28 -04:00
Jacob Gissinger 4384cf57a4 relocate comment 2021-04-29 17:34:04 -04:00
Jacob Gissinger 1d51abd160 bond/react: create atoms bufix 
fix when multiple insertions straddling box boundary
 2021-04-29 16:42:34 -04:00
Axel Kohlmeyer 00578e1b26
Merge pull request from stanmoore1/kk_mycutneighsq 
Add missing code in Kokkos neighborlist to use custom cutoff
 2021-04-28 19:21:07 -04:00
Richard Berger a9ff9312d6
Merge remote-tracking branch 'origin/master' into varargs-log-error-functions 2021-04-28 18:13:31 -04:00
Stan Moore 9a7e32a924 Add missing code in Kokkos neighborlist to use custom cutoff 2021-04-28 13:54:23 -06:00
Axel Kohlmeyer ceb173135b
Merge pull request from ab5424/patch 
Update USER-INTEL.cmake
 2021-04-27 22:32:30 -04:00
Axel Kohlmeyer d3b19f22fc
Merge pull request from akohlmey/read_data_trunc_lines 
Make read_data compatible with files that have lines longer than 256 chars
 2021-04-27 21:11:09 -04:00
Axel Kohlmeyer 5d837a0641
update unit tests 2021-04-27 18:46:30 -04:00
Axel Kohlmeyer d315105dfa
document line length limit in atomfile variable names 2021-04-27 18:43:23 -04:00
Axel Kohlmeyer 632e963092
add comment to line length truncation limit in data files 2021-04-27 18:39:43 -04:00
Axel Kohlmeyer 7b1b57aa9b
rename utils::fgets_trunc_nl() to utils::fgets_trunc() 2021-04-27 18:32:51 -04:00
Axel Kohlmeyer 1aec90473c
Merge pull request from stanmoore1/kk_mvapich 
Fix typo in MVAPICH flag for Kokkos CUDA-Aware MPI
 2021-04-27 18:29:58 -04:00
Stan Moore cc4f25e77c Fix typo in MVAPICH flag for Kokkos CUDA-Aware MPI 2021-04-27 13:44:27 -07:00
Axel Kohlmeyer f29744b5bc
add documentation for fgets_trunc_nl() 2021-04-27 16:21:17 -04:00
Axel Kohlmeyer 15cff295c0
change read_data to use new utility function 2021-04-27 16:14:08 -04:00
Axel Kohlmeyer e2318e1710
add tests for new function 2021-04-27 16:13:57 -04:00
Axel Kohlmeyer b65bc86718
new utility function fgets_trunc_nl() 2021-04-27 16:13:45 -04:00
Axel Kohlmeyer cce54b6ba5
disable check failing due to inconsistent behavior on different platforms 2021-04-27 16:13:23 -04:00
Axel Kohlmeyer 5655523468
correct expected error message 2021-04-27 16:13:15 -04:00
Alexander Bonkowski 6375b91bd7
Update USER-INTEL.cmake 2021-04-27 17:13:03 +02:00
Axel Kohlmeyer 3455172f7d
Merge pull request from akohlmey/more-unit-tests 
Add more unit tests
 2021-04-26 23:30:44 -04:00
Axel Kohlmeyer 57a7bd7186
adjust for changed CMake variable scope due to moving script code 2021-04-26 20:16:55 -04:00
Richard Berger 18215ff3e7
Merge remote-tracking branch 'origin/master' into more-unit-tests 2021-04-26 14:48:14 -04:00
Richard Berger 462f27d661
Use copy-and-swap in Tokenizers 
Ensures that the classes behave consistently when copied, moved, copy assigned,
and move assigned.
 2021-04-26 14:28:13 -04:00
Axel Kohlmeyer 39f3c1684f
Merge pull request from akohlmey/update-contributing-guide 
Update the GitHub contributing guide to include the MatSci forum
 2021-04-26 14:23:30 -04:00
Axel Kohlmeyer 6b04ebd617
Merge branch 'master' into varargs-log-error-functions 2021-04-26 13:27:58 -04:00
Axel Kohlmeyer 31d244dd80
Merge pull request from akohlmey/refactor-read-lines-from-file 
Move "read_lines_from_file" utility function from Comm class to utils namespace
 2021-04-26 13:24:24 -04:00
Axel Kohlmeyer 4a2816b61c
Merge pull request from akohlmey/iwyu-update 
Update lists of included header files
 2021-04-26 12:28:49 -04:00
Axel Kohlmeyer 0eee2d013d
add info to docs 2021-04-26 12:27:34 -04:00
Axel Kohlmeyer 2c6fe2d0b5
add tests for the overloaded constructor using a file pointer 2021-04-26 12:12:45 -04:00
Axel Kohlmeyer dbd7d454b9
for consistent behavior we must not close the file pointer when it was passed as argument 2021-04-26 12:12:19 -04:00