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0b7c391dfd
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smooth restart when using rate_limit
breaks backward compatibility of restart files (probably can be avoided)
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2022-11-04 00:49:26 -04:00 |
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736b420a49
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reaction rate limit option
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2022-11-01 18:03:30 -04:00 |
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23353208f2
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check that bond is actually in map
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2022-11-01 15:11:19 -04:00 |
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fe6cf36101
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prevent multiple compute evaluations on a timestep
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2022-11-01 15:11:19 -04:00 |
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5e9b4d8678
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actually evaluate bond/local compute value
(even when not printed on that timestep)
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2022-11-01 15:11:19 -04:00 |
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d090fce262
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bond/react: per-bond custom constraint
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2022-11-01 15:11:19 -04:00 |
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9e79a1ef76
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non-'bond/react ' changes
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2022-11-01 15:06:06 -04:00 |
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a001707b22
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Merge pull request #3503 from akohlmey/refactor-pair-only
Refactor handling of pair/only flag for GPU and KOKKOS
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2022-11-01 12:14:59 -04:00 |
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05aca2bced
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Merge pull request #3507 from hammondkd/thermo_mod_range
Support thermo_modify format column index ranges
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2022-11-01 05:46:04 -04:00 |
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37adaa7409
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Merge branch 'develop' into refactor-pair-only
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2022-10-31 21:48:10 -04:00 |
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ccea984c4c
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expand pair_only_flag processing to also apply to other suffix handlers
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2022-10-31 21:47:40 -04:00 |
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135c6f24ad
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Merge branch 'develop' into fortran-expansion
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2022-10-31 17:57:33 -04:00 |
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58c2f25b45
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Merge pull request #3504 from akohlmey/library-plugin-update
Update example for coupling LAMMPS as a dynamically loaded library
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2022-10-31 17:52:34 -04:00 |
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27a93f12d5
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simplify and make test more specific
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2022-10-31 15:00:37 -04:00 |
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5195a7385c
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Merge pull request #3501 from yury-lysogorskiy/bugfix/empty-spatial-domain
BUGFIX: fix pair and empty spatial domains
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2022-10-31 12:23:35 -04:00 |
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39a6a27066
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Replaced "not" with "!" and "and" with "&&" (Windows builds?)
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2022-10-30 18:25:16 -05:00 |
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87590ad339
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Merge branch 'lammps:develop' into fortran-expansion
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2022-10-30 15:30:59 -05:00 |
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745f90cb71
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merged conflicts in thermo.cpp
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2022-10-30 14:34:43 -05:00 |
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78910eb0e1
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add comment that this file needs to be updated when APIs are added
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2022-10-28 21:13:50 -04:00 |
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e0181e8c46
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refactor handling of pair/only flag for GPU and KOKKOS
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2022-10-28 16:38:11 -04:00 |
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e70ccf454d
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fix cut-n-paste bug
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2022-10-28 10:11:50 -04:00 |
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dc2b0f1def
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Merge branch 'develop' into collected-small-changes
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2022-10-28 09:30:17 -04:00 |
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1de74508c3
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Merge pull request #3475 from akohlmey/refactor-testing
Refactor computes and fixes to use array of structs instead of many index arrays
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2022-10-27 17:07:52 -04:00 |
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3bfdc0aae9
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initialize pointer to null
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2022-10-27 17:05:55 -04:00 |
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e2f263b827
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protect against division by zero
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2022-10-27 17:04:10 -04:00 |
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3545b491ee
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Merge branch 'lammps:develop' into fortran-expansion
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2022-10-27 14:15:47 -05:00 |
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a66f411edc
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add support to detect the BuildID of Windows 10 22H2
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2022-10-27 12:43:14 -04:00 |
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5824534ac6
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use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
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2022-10-27 07:03:25 -04:00 |
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a714a60ed3
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we need to use Error::one() since not all MPI ranks might trigger
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2022-10-26 16:14:48 -04:00 |
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e4ca652648
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BUGFIX: raise error only if some atoms in current spatial domain but extracted per-atom array is still nullptr
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2022-10-26 18:50:08 +02:00 |
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e68efc039f
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Resolved merging conflicts in three files
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2022-10-25 14:37:33 -05:00 |
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d96bfcdf06
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Merge branch 'develop' into refactor-testing
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2022-10-24 20:07:58 -04:00 |
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fc59d7d3ca
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update LAMMPS developer contact info
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2022-10-24 18:28:12 -04:00 |
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34d70dd753
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Merge branch 'develop' into new-pair_style-ylz
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2022-10-24 18:27:24 -04:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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0146a19ed3
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silence unrecognized pragma warnings
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2022-10-24 15:42:17 -04:00 |
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27b37ebad0
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Merge pull request #3495 from akohlmey/update-email
Update contact email address in LAMMPS sources
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2022-10-24 13:49:31 -04:00 |
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3fe18c70ad
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Merge pull request #3497 from jrgissing/bond/react-create_atoms_error_check
Bond/react: create atoms error check
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2022-10-24 13:17:28 -04:00 |
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ffa0460ca0
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Merge branch 'lammps:develop' into fortran-expansion
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2022-10-24 11:53:19 -05:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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b939ea55f6
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allow -kokkos on g 0 without GPU support, report GPUs only if ngpu > 0
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2022-10-24 05:05:49 -04:00 |
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cd621e74f5
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it is safer to do a >= comparison instead of == for floating point numbers
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2022-10-22 15:03:37 -04:00 |
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94627b3ef7
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remove redundant curly braces
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2022-10-22 14:54:53 -04:00 |
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b96028eaf2
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Update pair_threebody_table.cpp
Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
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2022-10-22 16:38:37 +02:00 |
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01a0cb35a3
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modernize calls to access the list of fixes in the Modify class
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2022-10-22 08:20:16 -04:00 |
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43e3dc7a9e
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use inline insertion sort for short array
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2022-10-22 08:10:00 -04:00 |
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d038b049c9
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avoid superfluous calls to utils::strdup and improve error messages
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2022-10-22 08:09:23 -04:00 |
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5725e3cb1d
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silence compiler warning about not copying the final null byte
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2022-10-22 08:08:16 -04:00 |
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007e6ffd95
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bond/react: create atoms error check
check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
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2022-10-22 00:16:22 -04:00 |
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12baf65d7a
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correct implementation of quartic potential in pair style list
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2022-10-21 02:25:40 -04:00 |
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