50e8d7c36b
Merge pull request #2859 from akohlmey/next_patch_release
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Step version strings for next patch release
2021-07-30 16:40:10 -04:00
29eee29241
Merge pull request #2860 from evoyiatzis/patch-1
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fixing compute gyration/shape indexing bug
2021-07-30 15:45:51 -04:00
db4fcd7537
update package dependency
2021-07-30 15:24:23 -04:00
75214f1eeb
Merge pull request #2857 from akohlmey/update-formatted-output
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Modernize formatted output and string handling in packages
2021-07-30 12:50:25 -04:00
82936b1e4f
fixing indexing bug
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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
f5b82ea3ef
Merge pull request #2856 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-07-30 11:36:40 -04:00
5f401da462
correct bug in derived CG-DNA FENE bond classes and optimize code
2021-07-30 10:48:15 -04:00
9dc662973e
step version strings for next patch release
2021-07-29 21:18:03 -04:00
d211bbc0d6
expand ArgInfo class unit tests
2021-07-29 20:58:02 -04:00
cb32bb972b
fix bugs in ArgInfo class
2021-07-29 20:57:42 -04:00
6b20da7549
update lammps shell test to use a fix that is always available
2021-07-29 17:48:35 -04:00
4710b7bc9e
modernize and simplify code to find best matching restart file
2021-07-29 17:25:42 -04:00
5cdf55937d
move pair style tracker to a better location
2021-07-29 17:17:06 -04:00
ca2abd22be
remove unused file
2021-07-29 17:08:16 -04:00
a80829bd79
avoid compilation error
2021-07-29 16:14:52 -04:00
a6d66c3518
update .gitignore
2021-07-29 16:07:23 -04:00
33905fd689
fix one more KOKKOS package installation dependency
2021-07-29 16:07:14 -04:00
246b70ae46
update codeowners list
2021-07-29 15:56:21 -04:00
c49a533ad9
reformat, simplify, add reference log files
2021-07-29 15:40:43 -04:00
b108da3e5c
simplify format handling
2021-07-29 15:26:29 -04:00
dcff3d70e0
simplify fix instance creation
2021-07-29 15:18:58 -04:00
520109bda0
simplify
2021-07-29 14:55:22 -04:00
ebe5e6c024
reformat
2021-07-29 14:44:15 -04:00
5b6b6b8767
simplify and use utils functions
2021-07-29 14:33:41 -04:00
b5830b672a
simplify logging code
2021-07-29 14:18:38 -04:00
9cf790a2fe
simplify and use fmtlib
2021-07-29 14:09:49 -04:00
3a968b81ad
update
2021-07-29 13:59:59 -04:00
b4e3795913
fix copy-n-paste error
2021-07-29 13:58:27 -04:00
43b3c97cc0
add unit tests for scafacos kspace solver (skipping p3m)
2021-07-29 13:57:02 -04:00
2a1177fa92
reformat with clang-format
2021-07-29 13:29:56 -04:00
508798ab2b
simplify code, make use of fmtlib and utils
2021-07-29 13:25:06 -04:00
a9271b6d9a
replace temporary char buffer with using fmtlib
2021-07-29 12:36:50 -04:00
211d6636b4
modernize and simplify code to find best matching restart file
2021-07-29 12:09:55 -04:00
5f2b947b99
fix typo
2021-07-29 11:48:24 -04:00
1e48be92aa
avoid segfault
2021-07-28 21:50:20 -04:00
b9ab0eb607
fix broken symbolic links
2021-07-28 21:32:52 -04:00
bf6c982b49
skip using neighbor list load balancing weight when using KOKKOS with GPU
2021-07-28 21:30:06 -04:00
b8d3297659
add missing package dependency
2021-07-28 18:45:09 -04:00
d33863839e
update pair style installation dependencies
2021-07-28 18:37:59 -04:00
294ac76f41
forgot to move pair style beck to EXTRA-PAIR
2021-07-28 18:33:33 -04:00
6fcfbb7793
add missing dependency for conventional build
2021-07-28 18:18:54 -04:00
3a5d3fc541
fix compilation
2021-07-28 18:11:59 -04:00
218467b385
use fabs() instead of abs() on floating point number
2021-07-28 16:17:12 -04:00
9a4bc8eda1
apply citation reminder
2021-07-28 16:16:54 -04:00
f46e1c98f7
removed dead code and make consistent with non-OPENMP version
2021-07-28 16:16:42 -04:00
32be894ae2
silence compiler warnings
2021-07-28 16:16:22 -04:00
b59f23068f
Merge pull request #2851 from akohlmey/next_patch_release
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Step version number strings for the next patch release
2021-07-28 15:26:03 -04:00
b2f70f4e1f
Merge pull request #2855 from akohlmey/update-unittest
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Correct a couple of unit tests for package reorganization
2021-07-28 14:15:01 -04:00
600471d07f
skip run test with fix when fix is not available
2021-07-28 12:11:54 -04:00
74a27c102e
correct prerequisite
2021-07-28 12:11:35 -04:00
