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27506 Commits

Author SHA1 Message Date
Evangelos Voyiatzis 82936b1e4f
fixing indexing bug 
The gyration_tensor[4] element  as computed by "compute gyration" corresponds to the xz component of the gyration tensor and the gyration_tensor[5] to the yz component. The  code  assumed that gyration_tensor[4] corresponds to the yz component and the gyration_tensor[5] to the xz.
 2021-07-30 18:14:44 +02:00
Axel Kohlmeyer f5b82ea3ef
Merge pull request #2856 from akohlmey/collected-small-changes 
Collected small changes and fixes
 2021-07-30 11:36:40 -04:00
Axel Kohlmeyer 5f401da462
correct bug in derived CG-DNA FENE bond classes and optimize code 2021-07-30 10:48:15 -04:00
Axel Kohlmeyer 9dc662973e
step version strings for next patch release 2021-07-29 21:18:03 -04:00
Axel Kohlmeyer d211bbc0d6
expand ArgInfo class unit tests 2021-07-29 20:58:02 -04:00
Axel Kohlmeyer cb32bb972b
fix bugs in ArgInfo class 2021-07-29 20:57:42 -04:00
Axel Kohlmeyer 6b20da7549
update lammps shell test to use a fix that is always available 2021-07-29 17:48:35 -04:00
Axel Kohlmeyer 4710b7bc9e
modernize and simplify code to find best matching restart file 2021-07-29 17:25:42 -04:00
Axel Kohlmeyer 5cdf55937d
move pair style tracker to a better location 2021-07-29 17:17:06 -04:00
Axel Kohlmeyer ca2abd22be
remove unused file 2021-07-29 17:08:16 -04:00
Axel Kohlmeyer a80829bd79
avoid compilation error 2021-07-29 16:14:52 -04:00
Axel Kohlmeyer a6d66c3518
update .gitignore 2021-07-29 16:07:23 -04:00
Axel Kohlmeyer 33905fd689
fix one more KOKKOS package installation dependency 2021-07-29 16:07:14 -04:00
Axel Kohlmeyer 246b70ae46
update codeowners list 2021-07-29 15:56:21 -04:00
Axel Kohlmeyer c49a533ad9
reformat, simplify, add reference log files 2021-07-29 15:40:43 -04:00
Axel Kohlmeyer b108da3e5c
simplify format handling 2021-07-29 15:26:29 -04:00
Axel Kohlmeyer dcff3d70e0
simplify fix instance creation 2021-07-29 15:18:58 -04:00
Axel Kohlmeyer 520109bda0
simplify 2021-07-29 14:55:22 -04:00
Axel Kohlmeyer ebe5e6c024
reformat 2021-07-29 14:44:15 -04:00
Axel Kohlmeyer 5b6b6b8767
simplify and use utils functions 2021-07-29 14:33:41 -04:00
Axel Kohlmeyer b5830b672a
simplify logging code 2021-07-29 14:18:38 -04:00
Axel Kohlmeyer 9cf790a2fe
simplify and use fmtlib 2021-07-29 14:09:49 -04:00
Axel Kohlmeyer 3a968b81ad
update 2021-07-29 13:59:59 -04:00
Axel Kohlmeyer b4e3795913
fix copy-n-paste error 2021-07-29 13:58:27 -04:00
Axel Kohlmeyer 43b3c97cc0
add unit tests for scafacos kspace solver (skipping p3m) 2021-07-29 13:57:02 -04:00
Axel Kohlmeyer 2a1177fa92
reformat with clang-format 2021-07-29 13:29:56 -04:00
Axel Kohlmeyer 508798ab2b
simplify code, make use of fmtlib and utils 2021-07-29 13:25:06 -04:00
Axel Kohlmeyer a9271b6d9a
replace temporary char buffer with using fmtlib 2021-07-29 12:36:50 -04:00
Axel Kohlmeyer 211d6636b4
modernize and simplify code to find best matching restart file 2021-07-29 12:09:55 -04:00
Axel Kohlmeyer 5f2b947b99
fix typo 2021-07-29 11:48:24 -04:00
Axel Kohlmeyer 1e48be92aa
avoid segfault 2021-07-28 21:50:20 -04:00
Axel Kohlmeyer b9ab0eb607
fix broken symbolic links 2021-07-28 21:32:52 -04:00
Axel Kohlmeyer bf6c982b49
skip using neighbor list load balancing weight when using KOKKOS with GPU 2021-07-28 21:30:06 -04:00
Axel Kohlmeyer b8d3297659
add missing package dependency 2021-07-28 18:45:09 -04:00
Axel Kohlmeyer d33863839e
update pair style installation dependencies 2021-07-28 18:37:59 -04:00
Axel Kohlmeyer 294ac76f41
forgot to move pair style beck to EXTRA-PAIR 2021-07-28 18:33:33 -04:00
Axel Kohlmeyer 6fcfbb7793
add missing dependency for conventional build 2021-07-28 18:18:54 -04:00
Axel Kohlmeyer 3a5d3fc541
fix compilation 2021-07-28 18:11:59 -04:00
Axel Kohlmeyer 218467b385
use fabs() instead of abs() on floating point number 2021-07-28 16:17:12 -04:00
Axel Kohlmeyer 9a4bc8eda1
apply citation reminder 2021-07-28 16:16:54 -04:00
Axel Kohlmeyer f46e1c98f7
removed dead code and make consistent with non-OPENMP version 2021-07-28 16:16:42 -04:00
Axel Kohlmeyer 32be894ae2
silence compiler warnings 2021-07-28 16:16:22 -04:00
Axel Kohlmeyer b59f23068f
Merge pull request #2851 from akohlmey/next_patch_release 
Step version number strings for the next patch release
 2021-07-28 15:26:03 -04:00
Axel Kohlmeyer b2f70f4e1f
Merge pull request #2855 from akohlmey/update-unittest 
Correct a couple of unit tests for package reorganization
 2021-07-28 14:15:01 -04:00
Axel Kohlmeyer 600471d07f
skip run test with fix when fix is not available 2021-07-28 12:11:54 -04:00
Axel Kohlmeyer 74a27c102e
correct prerequisite 2021-07-28 12:11:35 -04:00
Axel Kohlmeyer ed34856961
Merge pull request #2854 from akohlmey/final-fixes-for-patch-release 
Final fixes for the patch release
 2021-07-27 20:31:52 -04:00
Axel Kohlmeyer 8e6b7bf6e5
Merge pull request #2853 from stanmoore1/kk_verlet 
Fix bug in verlet_kokkos.cpp with GRANULAR package
 2021-07-27 18:59:20 -04:00
Axel Kohlmeyer bb5da016d4
add dependencies for KOKKOS style to the conventional build 2021-07-27 18:21:45 -04:00
Axel Kohlmeyer 269690b771
document hard package dependencies 2021-07-27 18:21:22 -04:00