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df5b97d6fe
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Merge branch 'lammps:develop' into fortran-fix-external
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2022-11-29 15:43:40 -06:00 |
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5f9956405a
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Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos
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2022-11-29 15:37:15 -06:00 |
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a3e0cfa8f7
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Merge pull request #3541 from stanmoore1/kk_reax_tag
Fix bug in Kokkos ReaxFF, Tersoff, and Fix Neigh History on GPUs
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2022-11-29 14:56:00 -05:00 |
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3ac4202de2
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Fix GPU tag issues in other Kokkos styles
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2022-11-29 10:25:43 -07:00 |
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2cfcb16e31
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update python to version to 3.11 and disable png/jpeg for now
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2022-11-29 11:55:04 -05:00 |
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1e408416d2
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Fix bug in Kokkos ReaxFF on GPUs
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2022-11-29 09:21:15 -07:00 |
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170c312a0c
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Fixed oversight in set_fix_external_callback and wrote its documentation
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2022-11-24 21:07:46 -06:00 |
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7a4e1ed5bf
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Merge pull request #3527 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-11-23 15:37:25 -05:00 |
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7f4ebaf672
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correct triclinic box check
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2022-11-23 13:32:13 -05:00 |
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0ae5fd3a60
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cosmetic
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2022-11-23 13:31:47 -05:00 |
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32ce17c9ad
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fix typo
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2022-11-23 12:55:51 -05:00 |
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b2f680e4bc
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update unit tests for pair style bugfixes
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2022-11-23 12:26:11 -05:00 |
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ed756f5077
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fix bug parsing arguments in nm/cut/coul/* pair styles
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2022-11-23 12:23:42 -05:00 |
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0f05f8650b
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Merge branch 'fix_sph_example' of github.com:timteichmann/lammps into collected-small-changes
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2022-11-23 09:29:54 -05:00 |
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3a49b69dee
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Fix SPH shock tube 2d example input deck
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2022-11-23 15:14:12 +01:00 |
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135531e0b7
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Merge pull request #3533 from ssande7/maxwarn
Bugfix: Respect thermo_modify warn always
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2022-11-22 10:58:48 -05:00 |
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00b474eee5
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simplify
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2022-11-22 05:46:53 -05:00 |
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a8f45846a7
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Respect thermo_modify warn always
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2022-11-22 16:30:55 +10:00 |
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95841b0efd
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Implementation (after several failures) of set_fix_external_callback
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2022-11-21 22:38:10 -06:00 |
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a098b16030
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expand valid range of bond/angle style gaussian. update docs and tests.
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2022-11-21 22:28:44 -05:00 |
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23025316c9
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Merge branch 'develop' into collected-small-changes
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2022-11-21 18:11:30 -05:00 |
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e9ec915e45
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document removal of "box" command.
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2022-11-21 17:59:29 -05:00 |
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356827df12
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update documentation for removal of box command
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2022-11-21 14:04:58 -05:00 |
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13fcbeda18
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remove "box" command
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2022-11-21 13:46:59 -05:00 |
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045afe00d8
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add tests for read_data add, and read_data with fix property/atom
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2022-11-19 21:19:20 -05:00 |
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442eeb9f52
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support special case where number of data lines from fix is number of added atoms
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2022-11-19 14:06:16 -05:00 |
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b39842ba23
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avoid segfault when reading beyond the provided number of lines
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2022-11-19 14:00:22 -05:00 |
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6c87236e7a
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fix typos
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2022-11-18 13:29:23 -05:00 |
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94cc3f6590
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Merge pull request #3524 from ssande7/respa_fix
Fix segfault when using dynamic groups with r-RESPA
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2022-11-17 17:13:15 -05:00 |
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ae1b48b52b
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use smaller maximum box count for maximum allowed distance
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2022-11-17 14:15:30 -05:00 |
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15bf4a281d
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documentation corrections
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2022-11-17 11:48:13 -05:00 |
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096a70363b
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allow to check if Kokkos is active and retrieve number of threads and gpus
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2022-11-17 11:31:34 -05:00 |
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ae59b6ca3f
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Merge branch 'correct-tune' of github.com:mehdibghk/lammps into collected-small-changes
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2022-11-17 10:56:10 -05:00 |
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dde2ef3462
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correct a grammatical error
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2022-11-17 23:25:04 +08:00 |
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b60725197f
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address uninitialized data warnings from coverity scan
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2022-11-16 14:50:16 -05:00 |
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a46b1114ff
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spelling updates for fix bond/react
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2022-11-16 14:15:56 -05:00 |
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57e42a06af
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make overloaded alias inline function
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2022-11-16 10:02:02 -05:00 |
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925a9a4bb3
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use name in capitals for compile time constant
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2022-11-16 09:59:02 -05:00 |
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67c5bb2a0d
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small programming style updates
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2022-11-15 21:13:22 -05:00 |
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ef7b5017cf
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Merge branch 'develop' into collected-small-changes
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2022-11-15 21:05:34 -05:00 |
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4655039774
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Merge pull request #3514 from jrgissing/per-bond_custom_constraint
bond/react feature updates
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2022-11-15 21:03:12 -05:00 |
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81c37f6dd6
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add versionchanged tag to "python source" docs
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2022-11-15 17:15:07 -05:00 |
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b8121be513
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Merge branch 'respa_fix' of github.com:ssande7/lammps into collected-small-changes
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2022-11-15 17:07:31 -05:00 |
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1464b55f81
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add symbolic links for data file for FEP examples
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2022-11-15 17:07:02 -05:00 |
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40c05114f2
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update pair style suffix handling in compute fep to support hybrid suffixes
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2022-11-15 17:01:30 -05:00 |
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7b968cf7a9
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Merge branch 'develop' into collected-small-changes
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2022-11-15 16:31:27 -05:00 |
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7a42d2a54a
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Merge pull request #3525 from davidfir3/fep
Append suffix to pstyle (pair style name) of compute fep
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2022-11-15 16:31:00 -05:00 |
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d813da3fcd
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Merge pull request #3521 from akohlmey/refactor-python-source-command
Refactor python source command and error reporting
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2022-11-15 13:01:07 -05:00 |
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31972fc287
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reduce redundant code. avoid Domain::minimum_image() getting "stuck".
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2022-11-15 07:40:02 -05:00 |
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97bd404f33
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add versionadded marker
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2022-11-15 03:46:50 -05:00 |
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