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ad68eb8a59
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add piston logs
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2022-12-01 16:35:00 +10:00 |
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793987e0c3
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replace planar logs
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2022-12-01 11:48:26 +10:00 |
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a733e4ddf9
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replace au-aq logs
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2022-12-01 11:46:51 +10:00 |
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c7300f47b1
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replace logs for graph-il
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2022-12-01 11:17:49 +10:00 |
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a3f1c25537
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Merge branch 'develop' into merge-develop
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2022-11-28 09:16:50 +01:00 |
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2e8fd7e316
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respect all q for fix/electrode/conq with symm off
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2022-11-28 10:14:00 +10:00 |
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4c65d0c50e
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ignore last q for fix/electrode/conq with symm on and cg algos
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2022-11-28 09:56:50 +10:00 |
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e732fcacf3
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include comm in electrode/conq
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2022-11-27 23:46:00 +00:00 |
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9958c9dfd7
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update documentation
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2022-11-27 23:46:00 +00:00 |
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e58b71b0c9
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issue warnings from only proc 0
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2022-11-27 23:46:00 +00:00 |
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32a3fc21bc
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enable symm for conq and thermo
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2022-11-27 23:46:00 +00:00 |
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2efd485bd0
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update Intel buffers for calculations
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2022-11-25 08:37:49 +00:00 |
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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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41f97430e1
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fix leaks for ewald and pppm/intel
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2022-11-23 15:20:11 +10:00 |
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e9c2608e76
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delete boundcorr in deallocate()
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2022-11-23 15:08:31 +10:00 |
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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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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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