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8054923941
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Merge pull request #3761 from lammps/count-types
New compute count/type command
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2023-05-02 20:44:55 -04:00 |
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db38d99f3c
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Merge pull request #3758 from stanmoore1/kk_fuse
Fuse some Kokkos kernels to reduce launch latency for small systems
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2023-05-02 20:36:48 -04:00 |
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25bc0bd365
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Merge pull request #3762 from akohlmey/phana-cmake-build
Update phonon tool (phana) and add CMake support
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2023-05-02 19:49:17 -04:00 |
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7ab30aa468
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add versionadded tag
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2023-05-02 17:32:57 -04:00 |
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3e3ed89f33
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avoid out-of-range access if an angle/dihedral/improper type is set to 0
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2023-05-02 17:30:23 -04:00 |
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a8dcb3987a
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silence compiler warning
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2023-05-02 17:29:06 -04:00 |
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7b5fecfad7
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make phana installation in LAMMPS compatible with ubuntu 18.04LTS
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2023-05-02 17:24:38 -04:00 |
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36632e3356
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Clarifying how BPM package works
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2023-05-02 14:28:17 -06:00 |
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6d050374c3
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fix compilation with -DLAMMPS_BIGBIG
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2023-05-02 16:24:43 -04:00 |
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3f8cd4577c
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update unit test
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2023-05-02 16:20:29 -04:00 |
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b6e211dd62
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consistently declare variables when used only
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2023-05-02 16:20:20 -04:00 |
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e8a77c61ac
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whitespace
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2023-05-02 16:19:53 -04:00 |
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3119434932
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apply clang-format
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2023-05-02 15:59:34 -04:00 |
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8a9091595d
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Revert "use more obvious representation of 2^53"
This reverts commit ff29ef7d31
as it conflicts with how MSVC interprets 1L (it would require
1LL which creates issues with other compilers).
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2023-05-02 15:56:45 -04:00 |
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22eb09ee0f
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sunc with GHub version
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2023-05-02 13:44:04 -06:00 |
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aa4447413a
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expand to angles, dihedrals, impropers
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2023-05-02 13:39:37 -06:00 |
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fdf9288e52
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Merge branch 'develop' into kk_fuse
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2023-05-02 10:11:55 -06:00 |
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d2bb1b420d
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simplify and cleanup
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2023-05-02 11:49:13 -04:00 |
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eacb420e21
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whitespace
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2023-05-02 10:34:36 -04:00 |
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12135bac77
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add unit tests for compute count/type
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2023-05-02 10:22:37 -04:00 |
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c8d5b9e4d0
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avoid uninitialized pointers
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2023-05-01 23:52:04 -04:00 |
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ff29ef7d31
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use more obvious representation of 2^53
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2023-05-01 20:57:32 -04:00 |
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b38544a9e8
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apply clang-format
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2023-05-01 20:43:05 -04:00 |
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73b8bb8617
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fix bug that breaks compilation with -DLAMMPS_BIGBIG
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2023-05-01 20:41:44 -04:00 |
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a2b74c8466
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small doc update
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2023-05-01 20:23:13 -04:00 |
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39a77064e0
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update so it can be built either standalone or as subdir with LAMMPS
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2023-05-01 20:14:52 -04:00 |
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478058119b
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integrate CMake build procedure for tools/phonon
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2023-05-01 20:14:52 -04:00 |
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41a0196874
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Merge pull request #3740 from stanmoore1/kk_sort
Add Kokkos support for atom sorting on device
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2023-05-01 19:54:00 -04:00 |
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dbcc19aef4
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Fix uninitialized variables
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2023-05-01 15:42:17 -06:00 |
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f8058f039f
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Fix bug
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2023-05-01 15:26:07 -06:00 |
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fae0ef6cde
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update count/type doc page
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2023-05-01 15:21:56 -06:00 |
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ef9ce62aa8
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update broken bond doc page
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2023-05-01 15:17:19 -06:00 |
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f1b29941fd
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Port changes to nve/sphere
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2023-05-01 13:34:58 -06:00 |
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76f9336de4
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whitespace
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2023-05-01 13:16:16 -06:00 |
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cd972884ff
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Clarify with comment
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2023-05-01 13:13:23 -06:00 |
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757130f9d0
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whitespace
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2023-05-01 13:09:46 -06:00 |
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fd65000afc
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Small refactor
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2023-05-01 13:08:01 -06:00 |
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059601734f
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Fix issues
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2023-05-01 12:38:16 -06:00 |
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370ec56207
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Whitespace
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2023-05-01 10:20:45 -06:00 |
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e679936e0a
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Merge branch 'develop' into kk_sort
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2023-05-01 09:43:12 -06:00 |
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2fe423cc70
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bug fix
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2023-05-01 09:20:20 -06:00 |
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c282d8d5d0
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add group support to new command
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2023-05-01 09:01:03 -06:00 |
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f644f7078c
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doc page for new command
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2023-04-29 18:50:15 -06:00 |
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2c8a49bb26
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new compute count_type
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2023-04-29 18:14:24 -06:00 |
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f66cf7c9e8
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Revert testing change
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2023-04-28 16:15:55 -06:00 |
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24e7204b51
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whitespace
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2023-04-28 15:00:50 -06:00 |
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29a2b58ab6
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Small cleanup
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2023-04-28 14:57:19 -06:00 |
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235372d6e8
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Fuse some Kokkos kernels to reduce launch latency for small systems
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2023-04-28 14:40:59 -06:00 |
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4a608dced6
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Merge pull request #3756 from stanmoore1/triclinic_sort
Fix bug in atom sorting with triclinic boxes
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2023-04-27 17:53:44 -04:00 |
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b17f9ac10e
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Small tweak to docs
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2023-04-27 15:21:30 -06:00 |
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