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cb32bb972b
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fix bugs in ArgInfo class
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2021-07-29 20:57:42 -04:00 |
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6b20da7549
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update lammps shell test to use a fix that is always available
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2021-07-29 17:48:35 -04:00 |
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5cdf55937d
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move pair style tracker to a better location
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2021-07-29 17:17:06 -04:00 |
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ca2abd22be
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remove unused file
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2021-07-29 17:08:16 -04:00 |
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a80829bd79
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avoid compilation error
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2021-07-29 16:14:52 -04:00 |
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a6d66c3518
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update .gitignore
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2021-07-29 16:07:23 -04:00 |
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33905fd689
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fix one more KOKKOS package installation dependency
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2021-07-29 16:07:14 -04:00 |
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246b70ae46
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update codeowners list
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2021-07-29 15:56:21 -04:00 |
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211d6636b4
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modernize and simplify code to find best matching restart file
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2021-07-29 12:09:55 -04:00 |
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5f2b947b99
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fix typo
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2021-07-29 11:48:24 -04:00 |
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1e48be92aa
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avoid segfault
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2021-07-28 21:50:20 -04:00 |
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b9ab0eb607
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fix broken symbolic links
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2021-07-28 21:32:52 -04:00 |
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bf6c982b49
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skip using neighbor list load balancing weight when using KOKKOS with GPU
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2021-07-28 21:30:06 -04:00 |
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b8d3297659
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add missing package dependency
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2021-07-28 18:45:09 -04:00 |
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d33863839e
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update pair style installation dependencies
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2021-07-28 18:37:59 -04:00 |
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294ac76f41
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forgot to move pair style beck to EXTRA-PAIR
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2021-07-28 18:33:33 -04:00 |
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6fcfbb7793
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add missing dependency for conventional build
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2021-07-28 18:18:54 -04:00 |
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3a5d3fc541
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fix compilation
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2021-07-28 18:11:59 -04:00 |
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218467b385
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use fabs() instead of abs() on floating point number
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2021-07-28 16:17:12 -04:00 |
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9a4bc8eda1
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apply citation reminder
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2021-07-28 16:16:54 -04:00 |
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f46e1c98f7
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removed dead code and make consistent with non-OPENMP version
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2021-07-28 16:16:42 -04:00 |
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32be894ae2
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silence compiler warnings
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2021-07-28 16:16:22 -04:00 |
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b59f23068f
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Merge pull request #2851 from akohlmey/next_patch_release
Step version number strings for the next patch release
patch_28Jul2021
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2021-07-28 15:26:03 -04:00 |
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b2f70f4e1f
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Merge pull request #2855 from akohlmey/update-unittest
Correct a couple of unit tests for package reorganization
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2021-07-28 14:15:01 -04:00 |
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600471d07f
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skip run test with fix when fix is not available
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2021-07-28 12:11:54 -04:00 |
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74a27c102e
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correct prerequisite
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2021-07-28 12:11:35 -04:00 |
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ed34856961
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Merge pull request #2854 from akohlmey/final-fixes-for-patch-release
Final fixes for the patch release
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2021-07-27 20:31:52 -04:00 |
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8e6b7bf6e5
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Merge pull request #2853 from stanmoore1/kk_verlet
Fix bug in verlet_kokkos.cpp with GRANULAR package
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2021-07-27 18:59:20 -04:00 |
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bb5da016d4
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add dependencies for KOKKOS style to the conventional build
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2021-07-27 18:21:45 -04:00 |
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269690b771
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document hard package dependencies
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2021-07-27 18:21:22 -04:00 |
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fe34fe26b2
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add a hard dependency on EXTRA-PAIR to the DIELECTRIC package
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2021-07-27 18:21:08 -04:00 |
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416048e939
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Fix compile error
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2021-07-27 15:57:06 -06:00 |
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f20479f10e
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Fix typo
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2021-07-27 15:47:42 -06:00 |
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e47bd5c490
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Merge branch 'master' of github.com:lammps/lammps into kk_verlet
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2021-07-27 14:28:54 -06:00 |
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c4eee478b1
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move back to src for dependencies
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2021-07-27 15:53:35 -04:00 |
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de4322b54c
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whitespace fixes
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2021-07-27 14:32:04 -04:00 |
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3ff096e517
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Merge pull request #2848 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2021-07-27 14:24:12 -04:00 |
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b1331f52a5
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Merge pull request #2849 from wmbrownIntel/intel-omp-simd
Convert Intel package simd vectorization directives to OpenMP standard
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2021-07-27 13:37:58 -04:00 |
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dbe14d9ee7
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Add missing method to Kokkos verlet
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2021-07-27 11:22:20 -06:00 |
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d292da78ca
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address CodeQL warnings and reformat with clang-format
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2021-07-27 12:29:44 -04:00 |
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f7f85822a9
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move some more computes from EXTRA-COMPUTE back to src because of dependencies
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2021-07-27 12:07:27 -04:00 |
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8838fbc1c3
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Merge pull request #2850 from akohlmey/lammps-gather-bonds
Implement lammps_gather_bonds() into the C-library interface and the Python module
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2021-07-27 11:30:19 -04:00 |
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ec069595f7
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move compute orientorder/atom because compute coord/atom depends on it
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2021-07-27 11:16:40 -04:00 |
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2d488bab6b
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Merge branch 'master' into collected-small-changes
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2021-07-27 11:15:00 -04:00 |
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dab884fd1f
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Merge pull request #2829 from akohlmey/package-reorganization2
Package reorganization (step 2)
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2021-07-27 10:55:32 -04:00 |
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f39c5178d8
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update plumed to version 2.7.2 and drop workaround for 2.7.1
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2021-07-27 09:56:52 -04:00 |
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16fae72670
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small tweak for MinGW-64 compilation on Fedora 34
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2021-07-27 08:44:59 -04:00 |
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a4ffffad33
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update some version strings for library and python APIs
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2021-07-26 23:10:24 -04:00 |
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044fe2e49d
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step version number strings for the next patch release
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2021-07-26 23:09:18 -04:00 |
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458253b452
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add python interface with optional numpy support for lammps_gather_bonds()
unit tests are included
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2021-07-26 22:40:21 -04:00 |
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