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c49a533ad9
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reformat, simplify, add reference log files
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2021-07-29 15:40:43 -04:00 |
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b108da3e5c
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simplify format handling
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2021-07-29 15:26:29 -04:00 |
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dcff3d70e0
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simplify fix instance creation
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2021-07-29 15:18:58 -04:00 |
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520109bda0
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simplify
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2021-07-29 14:55:22 -04:00 |
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ebe5e6c024
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reformat
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2021-07-29 14:44:15 -04:00 |
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5b6b6b8767
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simplify and use utils functions
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2021-07-29 14:33:41 -04:00 |
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b5830b672a
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simplify logging code
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2021-07-29 14:18:38 -04:00 |
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9cf790a2fe
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simplify and use fmtlib
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2021-07-29 14:09:49 -04:00 |
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3a968b81ad
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update
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2021-07-29 13:59:59 -04:00 |
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b4e3795913
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fix copy-n-paste error
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2021-07-29 13:58:27 -04:00 |
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43b3c97cc0
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add unit tests for scafacos kspace solver (skipping p3m)
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2021-07-29 13:57:02 -04:00 |
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2a1177fa92
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reformat with clang-format
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2021-07-29 13:29:56 -04:00 |
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508798ab2b
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simplify code, make use of fmtlib and utils
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2021-07-29 13:25:06 -04:00 |
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a9271b6d9a
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replace temporary char buffer with using fmtlib
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2021-07-29 12:36:50 -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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cc87e7eee3
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add unit test for c-library interface function lammps_gather_bonds()
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2021-07-26 20:59:14 -04:00 |
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829bc8a617
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update equation for updated NEB code
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2021-07-26 18:45:37 -04:00 |
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fdc75dcf35
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add lammps_gather_bonds() function to the C library interface
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2021-07-26 18:32:06 -04:00 |
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f34f6b2a27
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Merge branch 'master' of https://github.com/wmbrownIntel/lammps into intel-omp-simd
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2021-07-26 12:10:37 -07:00 |
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af359df042
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Allowing nofdotr for Intel package with newton off.
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2021-07-26 12:04:31 -07:00 |
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fefcd0e2af
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Converting cilk vectorization directives to the openmp standard and changing some more depracated vector intrinsics. Data alignment directives for compiler vectorization are still mostly intel specific.
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2021-07-26 11:22:21 -07:00 |
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cca17feb27
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silence compiler warnings, remove dead code
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2021-07-26 12:31:09 -04:00 |
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1fa621d02d
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correct quoted screen output
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2021-07-25 21:18:52 -04:00 |
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