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9512568fd8
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improve pair_coeff error message for pair styles derived from PairHybrid
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2023-05-09 02:40:55 -04:00 |
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8ed42f6e4b
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remove unused communication API
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2023-05-07 21:36:29 -04:00 |
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b1d0f4afab
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correct timer time output format for timeouts > 24 hours
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2023-05-06 22:40:58 -04:00 |
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15116a0456
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Merge pull request #3766 from stanmoore1/kk_min_bug
Fix issues with Kokkos minimize and fix addforce
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2023-05-06 22:39:39 -04:00 |
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0cd95d64e2
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Merge pull request #3768 from jrgissing/fix_reaxff/species-variable_Nlimit
reax/species: variable input for Nlimit keyword
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2023-05-06 11:15:48 -04:00 |
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b9161843dc
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more robust variable error checks
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2023-05-05 17:41:42 -04:00 |
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0b71371597
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reax/species: variable input for Nlimit keyword
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2023-05-04 20:10:13 -04:00 |
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a0d9854e11
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more thorough tests and PBC handling for compute stress/cartesian
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2023-05-04 03:46:18 -04:00 |
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de45437cc9
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apply clang-format
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2023-05-04 03:32:59 -04:00 |
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b61e06a40f
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must initialize fp to avoid crash in destructor
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2023-05-04 03:32:39 -04:00 |
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5a52369fff
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Reading mask too
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2023-05-03 10:41:43 -06:00 |
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b560559b0a
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Fix issues with Kokkos minimize
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2023-05-03 10:37:41 -06:00 |
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62858115b2
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offset positions so bin indices are >= 0 even for positions < 0
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2023-05-03 07:36:27 -04:00 |
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89d59fad61
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Merge branch 'develop' into collected-small-fixes
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2023-05-02 20:47:33 -04:00 |
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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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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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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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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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d13096e08b
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improve error message
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2023-05-02 12:08:55 -04:00 |
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c5e4f7c5fd
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modernize
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2023-05-02 11:49:55 -04:00 |
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56f791eec2
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avoid uninitialized data access for scalar data
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2023-05-01 23:52:35 -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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ba747e5544
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suppress bogus warnings with gcc 13.0 and later
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2023-05-01 21:10:18 -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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53848be081
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improve error messages
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2023-05-01 19:55:14 -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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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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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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