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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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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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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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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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a40b97d417
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2024-04-13 01:45:29 -04:00 |
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5fbd21e324
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Merge pull request #4127 from stanmoore1/kk_sort_by_key
Improve Kokkos sorting
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2024-04-13 01:44:50 -04:00 |
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7f68620fa9
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add example with more compact initialization for scatter
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2024-04-12 23:46:35 -04:00 |
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4bd983ce6a
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make warnings in scatter/gather into errors
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2024-04-12 23:11:56 -04:00 |
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441a521d8b
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initialize all class pointers to null
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2024-04-11 23:52:34 -04:00 |
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f557dfdebb
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mention typelabel paper
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2024-04-11 23:36:11 -04:00 |
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9f2cc1e38b
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Add two-level sort to simplify algorithm
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2024-04-10 17:24:08 -06:00 |
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9ca47a36d2
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Merge pull request #4129 from akohlmey/pedone-potentials
Add pair style for analytic form of Pedone potential non-Coulomb
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2024-04-10 18:51:19 -04:00 |
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b36f49c34c
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adjust epsilon for arm64 platform
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2024-04-10 18:05:21 -04:00 |
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9d3e9c6146
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whitespace
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2024-04-10 18:03:01 -04:00 |
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dbb23b6006
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Merge branch 'develop' into pedone-potentials
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2024-04-10 18:02:31 -04:00 |
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c3be4fa399
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Merge pull request #4130 from akohlmey/update-file-variable-parsing
Modernize parsing of files for file and atomfile variables
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2024-04-10 17:54:29 -04:00 |
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3bfe8b88f6
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Merge branch 'general-triclinic' of github.com:lammps/lammps into general-triclinic
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2024-04-10 12:56:52 -06:00 |
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120b861f80
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correct typos and remove duplicate text
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2024-04-10 12:56:43 -06:00 |
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e180527f08
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fix typo
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2024-04-10 12:35:09 -04:00 |
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7ca4bf05cf
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change radthresh initialization
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2024-04-10 09:52:58 -04:00 |
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83cd20dfeb
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Merge branch 'develop' into general-triclinic
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2024-04-10 08:42:25 -04:00 |
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06d579eb51
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improve atomfile variable docs
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2024-04-10 06:29:10 -04:00 |
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