db4fcd7537
update package dependency
2021-07-30 15:24:23 -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
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
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
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
ed34856961
Merge pull request #2854 from akohlmey/final-fixes-for-patch-release
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Final fixes for the patch release
2021-07-27 20:31:52 -04:00
8e6b7bf6e5
Merge pull request #2853 from stanmoore1/kk_verlet
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Fix bug in verlet_kokkos.cpp with GRANULAR package
2021-07-27 18:59:20 -04:00
bb5da016d4
add dependencies for KOKKOS style to the conventional build
2021-07-27 18:21:45 -04:00
269690b771
document hard package dependencies
2021-07-27 18:21:22 -04:00
fe34fe26b2
add a hard dependency on EXTRA-PAIR to the DIELECTRIC package
2021-07-27 18:21:08 -04:00
416048e939
Fix compile error
2021-07-27 15:57:06 -06:00
f20479f10e
Fix typo
2021-07-27 15:47:42 -06:00
e47bd5c490
Merge branch 'master' of github.com:lammps/lammps into kk_verlet
2021-07-27 14:28:54 -06:00
c4eee478b1
move back to src for dependencies
2021-07-27 15:53:35 -04:00
de4322b54c
whitespace fixes
2021-07-27 14:32:04 -04:00
3ff096e517
Merge pull request #2848 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2021-07-27 14:24:12 -04:00
b1331f52a5
Merge pull request #2849 from wmbrownIntel/intel-omp-simd
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Convert Intel package simd vectorization directives to OpenMP standard
2021-07-27 13:37:58 -04:00
dbe14d9ee7
Add missing method to Kokkos verlet
2021-07-27 11:22:20 -06:00
d292da78ca
address CodeQL warnings and reformat with clang-format
2021-07-27 12:29:44 -04:00
f7f85822a9
move some more computes from EXTRA-COMPUTE back to src because of dependencies
2021-07-27 12:07:27 -04:00
8838fbc1c3
Merge pull request #2850 from akohlmey/lammps-gather-bonds
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Implement lammps_gather_bonds() into the C-library interface and the Python module
2021-07-27 11:30:19 -04:00
ec069595f7
move compute orientorder/atom because compute coord/atom depends on it
2021-07-27 11:16:40 -04:00
2d488bab6b
Merge branch 'master' into collected-small-changes
2021-07-27 11:15:00 -04:00
dab884fd1f
Merge pull request #2829 from akohlmey/package-reorganization2
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Package reorganization (step 2)
2021-07-27 10:55:32 -04:00
f39c5178d8
update plumed to version 2.7.2 and drop workaround for 2.7.1
2021-07-27 09:56:52 -04:00
