16e5fce31e
adjust error messaging for rho[i] > rhomax in EAM
2024-04-15 17:24:47 -06:00
1924a06466
Merge branch 'develop' into collected-small-changes
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# Conflicts:
# python/lammps/pylammps.py
2024-04-15 17:21:38 -04:00
de8b1b49a6
Merge pull request #4135 from yuhldr/develop
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pylammps small changes and bugfixes
2024-04-15 14:13:20 -04:00
d34a9bd33e
Merge pull request #4113 from evoyiatzis/restricted-angle
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Restricted squared cosine angle and dihedral potentials
2024-04-15 13:13:11 -04:00
b2fded3933
restore missing line
2024-04-15 11:24:54 -04:00
3a94e4df2d
print single warning when some rho[i] exceeded rhomax of the current EAM potential
2024-04-15 02:50:16 -04:00
a9b9f7f2c7
correct fix ttm/mod example input
2024-04-15 01:45:05 -04:00
e4a7b193aa
whitespace
2024-04-14 21:11:03 -04:00
f6992c0d34
doc: 3 py:meth:PyLammps.append_cmd_history()
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Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com >
2024-04-15 09:00:24 +08:00
bad5fcc9c4
doc: 2 py:meth:PyLammps.append_cmd_history()
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Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com >
2024-04-15 09:00:05 +08:00
90c8c3c551
doc: py:meth:PyLammps.append_cmd_history()
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Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com >
2024-04-15 08:59:02 +08:00
962219a446
make PyLammps mass property compatible with per-atom masses.
2024-04-14 18:27:17 -04:00
18d45d1ff0
pylammps: fix get atom.mass by atom.type
2024-04-14 18:17:36 -04:00
cc721816df
pylammps: append_cmd_history
2024-04-14 17:17:36 +08:00
db1598fb08
pylammps: fix get atom.mass by atom.type
2024-04-14 17:02:23 +08:00
1346be4168
Merge pull request #4126 from lammps/global-vector-access
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Relax error check on accessing fixes that produce variable size vectors/arrays
2024-04-13 16:58:50 -04:00
5af3626cf7
adjust test coeffs to be numerically stable
2024-04-13 11:43:30 -04:00
b5c5b8ea8d
remove dead code and related comment
2024-04-13 11:43:00 -04:00
23ce978702
cosmetic
2024-04-13 11:07:46 -04:00
17d04ce41a
Merge remote-tracking branch 'github/develop' into restricted-angle
2024-04-13 02:45:53 -04:00
95779b3504
add versionadded tags
2024-04-13 02:39:54 -04:00
a40b97d417
Merge remote-tracking branch 'github/develop' into collected-small-changes
2024-04-13 01:45:29 -04:00
5fbd21e324
Merge pull request #4127 from stanmoore1/kk_sort_by_key
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Improve Kokkos sorting
2024-04-13 01:44:50 -04:00
7f68620fa9
add example with more compact initialization for scatter
2024-04-12 23:46:35 -04:00
4bd983ce6a
make warnings in scatter/gather into errors
2024-04-12 23:11:56 -04:00
441a521d8b
initialize all class pointers to null
2024-04-11 23:52:34 -04:00
f557dfdebb
mention typelabel paper
2024-04-11 23:36:11 -04:00
9f2cc1e38b
Add two-level sort to simplify algorithm
2024-04-10 17:24:08 -06:00
9ca47a36d2
Merge pull request #4129 from akohlmey/pedone-potentials
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Add pair style for analytic form of Pedone potential non-Coulomb
2024-04-10 18:51:19 -04:00
b36f49c34c
adjust epsilon for arm64 platform
2024-04-10 18:05:21 -04:00
9d3e9c6146
whitespace
2024-04-10 18:03:01 -04:00
dbb23b6006
Merge branch 'develop' into pedone-potentials
2024-04-10 18:02:31 -04:00
c3be4fa399
Merge pull request #4130 from akohlmey/update-file-variable-parsing
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Modernize parsing of files for file and atomfile variables
2024-04-10 17:54:29 -04:00
e180527f08
fix typo
2024-04-10 12:35:09 -04:00
06d579eb51
improve atomfile variable docs
2024-04-10 06:29:10 -04:00
9f88867b37
update parsing of file and atomfile variable files
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this allows to handle comments and empty lines everywhere for atomfile
and file variables and in a consistent manner since it used utils functions.
also error messages are improved and more specific.
2024-04-10 03:08:08 -04:00
e979e8dc01
spelling add false positives
2024-04-09 22:36:49 -04:00
b4fa1b07e9
add version tag
2024-04-09 22:21:34 -04:00
01917cd117
add example for Ca-O with Pedone
2024-04-09 22:08:30 -04:00
7ac84e18dd
remove references to non-existing pedone/coul/long, complete description
2024-04-09 21:35:45 -04:00
aeec608be6
partial docs also for future pedone/coul/long implementation
2024-04-09 09:13:23 -04:00
a2ee2d57be
add OPENMP version and apply clang-format
2024-04-09 07:55:26 -04:00
67faeb0130
correct sign for repulsive term
2024-04-09 07:45:44 -04:00
0021042dab
add test
2024-04-09 00:57:26 -04:00
41f518ede7
repulsive is r^12 not r^6
2024-04-09 00:57:15 -04:00
74a0d22ec2
first stab at non-coulomb pedone potential
2024-04-08 17:48:50 -04:00
069919ddcd
Merge pull request #4125 from taylor-a-barnes/mdi
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Fix bug in MDI time integration logic
2024-04-05 18:59:23 -04:00
0f5221a485
Improve Kokkos sorting
2024-04-05 15:55:13 -06:00
af88cec22d
relax error check on fixes that produce variable size vectors/arrays
2024-04-05 15:12:46 -06:00
7e8be88fa8
Merge pull request #4124 from stanmoore1/kk_update_4.3.0
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Update Kokkos library in LAMMPS to v4.3.0
2024-04-05 16:45:14 -04:00
