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25a9bf1ff6
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Merge branch 'develop' into jake_replicate
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2024-04-22 16:10:42 -06:00 |
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628531dadb
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Merge pull request #4144 from Bibobu/ave_histo_vector_bug
Fix for fix_ave_histo bug with vector style variables
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2024-04-22 09:42:24 -06:00 |
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baaea8271b
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Merge branch 'develop' of github.com:lammps/lammps into ave_histo_vector_bug
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2024-04-20 17:38:38 +02:00 |
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38c7d7aa1c
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Added a vectorstyle variable check for fix_ave_histo.cpp
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2024-04-20 17:31:34 +02:00 |
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6836bca5f8
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Merge pull request #4139 from akohlmey/eam-warning-bugfix
Later than last minute bugfix in EAM density warning for OPENMP package
patch_17Apr2024
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2024-04-17 15:43:23 -04:00 |
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1b88adf73e
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move communication for eam/omp warning outside the threaded region. undo for INTEL
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2024-04-17 14:37:51 -04:00 |
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cf0dc2ac21
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Merge pull request #4138 from akohlmey/next_release
Update version tags and strings for the next feature release
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2024-04-17 10:37:35 -04:00 |
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09680a3857
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use MPI_SUM instead of MPI_MAX to work around OpenMPI bug on macOS with Apple CPU
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2024-04-17 01:03:39 -04:00 |
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db9e8aa43c
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last minute fix for https://matsci.org/t/errors-encountered-in-the-pyrolysis-of-organic-polymers-under-reaxff-force-field/54818
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2024-04-17 00:57:07 -04:00 |
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d45a00031b
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update a couple more pending version strings
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2024-04-17 00:41:45 -04:00 |
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e80954a288
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Merge branch 'develop' into next_release
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2024-04-17 00:38:48 -04:00 |
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3a555c81b6
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Merge pull request #4134 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2024-04-17 00:35:57 -04:00 |
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101a937870
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rephrase warning about EAM deansity exceeding tabulated embedding term
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2024-04-16 23:02:29 -04:00 |
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7f269c461e
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2024-04-16 22:49:26 -04:00 |
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94a95b56e6
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2024-04-16 22:42:48 -04:00 |
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329d546eea
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Merge pull request #4078 from jmgoff/pace-mliap
Update ML-IAP for ACE support
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2024-04-16 22:42:17 -04:00 |
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27266e72c4
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Merge pull request #3984 from lammps/general-triclinic
Add suppport for general triclinic simulation boxes and systems
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2024-04-16 21:04:59 -04:00 |
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98eb345615
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small tweak
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2024-04-16 20:07:30 -04:00 |
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95e4364400
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breathe is currently not compatible with sphinx 7.3
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2024-04-16 19:59:30 -04:00 |
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fe57f880f0
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breathe is currently not compatible with sphinx 7.3
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2024-04-16 19:53:49 -04:00 |
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124516097c
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breathe is currently not compatible with sphinx 7.3
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2024-04-16 19:53:00 -04:00 |
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9aceecdfa4
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breathe is currently not compatible with sphinx 7.3
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2024-04-16 19:51:01 -04:00 |
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88f2ca643b
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update version tags for feature release
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2024-04-16 19:47:12 -04:00 |
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89d98786ec
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small doc formatting and spelling fixes
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2024-04-16 19:33:14 -04:00 |
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c855e44d0e
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small doc fixes
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2024-04-16 19:26:51 -04:00 |
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49b5361088
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Update labelmap.rst
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2024-04-16 00:24:25 -04:00 |
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a810f1eca8
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Update Howto_type_labels.rst
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2024-04-16 00:20:18 -04:00 |
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28620a6631
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propagate changes to other EAM implementations
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2024-04-15 21:04:57 -04:00 |
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8dd1d12a73
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apply clang-format and whitespace cleanup
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2024-04-15 21:04:22 -04:00 |
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16e5fce31e
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adjust error messaging for rho[i] > rhomax in EAM
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2024-04-15 17:24:47 -06:00 |
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1924a06466
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Merge branch 'develop' into collected-small-changes
# Conflicts:
# python/lammps/pylammps.py
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2024-04-15 17:21:38 -04:00 |
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de8b1b49a6
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Merge pull request #4135 from yuhldr/develop
pylammps small changes and bugfixes
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2024-04-15 14:13:20 -04:00 |
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d34a9bd33e
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Merge pull request #4113 from evoyiatzis/restricted-angle
Restricted squared cosine angle and dihedral potentials
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2024-04-15 13:13:11 -04:00 |
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b2fded3933
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restore missing line
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2024-04-15 11:24:54 -04:00 |
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3a94e4df2d
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print single warning when some rho[i] exceeded rhomax of the current EAM potential
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2024-04-15 02:50:16 -04:00 |
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a9b9f7f2c7
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correct fix ttm/mod example input
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2024-04-15 01:45:05 -04:00 |
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e4a7b193aa
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whitespace
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2024-04-14 21:11:03 -04:00 |
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f6992c0d34
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doc: 3 py:meth:PyLammps.append_cmd_history()
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-04-15 09:00:24 +08:00 |
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bad5fcc9c4
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doc: 2 py:meth:PyLammps.append_cmd_history()
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-04-15 09:00:05 +08:00 |
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90c8c3c551
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doc: py:meth:PyLammps.append_cmd_history()
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-04-15 08:59:02 +08:00 |
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962219a446
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make PyLammps mass property compatible with per-atom masses.
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2024-04-14 18:27:17 -04:00 |
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18d45d1ff0
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pylammps: fix get atom.mass by atom.type
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2024-04-14 18:17:36 -04:00 |
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cc721816df
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pylammps: append_cmd_history
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2024-04-14 17:17:36 +08:00 |
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db1598fb08
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pylammps: fix get atom.mass by atom.type
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2024-04-14 17:02:23 +08:00 |
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1346be4168
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Merge pull request #4126 from lammps/global-vector-access
Relax error check on accessing fixes that produce variable size vectors/arrays
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2024-04-13 16:58:50 -04:00 |
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5af3626cf7
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adjust test coeffs to be numerically stable
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2024-04-13 11:43:30 -04:00 |
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b5c5b8ea8d
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remove dead code and related comment
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2024-04-13 11:43:00 -04:00 |
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23ce978702
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cosmetic
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2024-04-13 11:07:46 -04:00 |
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17d04ce41a
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Merge remote-tracking branch 'github/develop' into restricted-angle
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2024-04-13 02:45:53 -04:00 |
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95779b3504
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add versionadded tags
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2024-04-13 02:39:54 -04:00 |
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