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
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
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
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
6a8354f80c
Fix bug in MDI time integration logic
2024-04-05 19:10:43 +00:00
f0c1ebec2f
Merge pull request #4123 from akohlmey/rigid-image-fix
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Address minimum image issue when restarting fix rigid/small
2024-04-05 15:00:30 -04:00
1b71576b6f
Update CMake and docs
2024-04-05 09:09:44 -06:00
f382eac5c2
Update Kokkos library in LAMMPS to v4.3.0
2024-04-05 08:20:57 -06:00
2927471892
Merge pull request #4121 from lammps/test-rigid
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Fix issue with nearly linear 2d rigid bodies
2024-04-05 00:50:04 -04:00
f5a595dadb
Merge branch 'develop' into test-rigid
2024-04-04 23:52:06 -04:00
4401179688
Merge pull request #4122 from lammps/variable-length-vectors-arrays
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More consistent checking on lengths of variable-length vectors and arrays
2024-04-04 21:52:34 -04:00
a51174f6c3
update unit test reference data for rigid fixes
2024-04-04 21:30:42 -04:00
72d7ba85ad
call alternate minimum image code from @stanmoore1 from fix rigid/small
2024-04-04 20:49:20 -04:00
ec7b76454a
fix spelling error
2024-04-04 14:37:03 -06:00
c45f2666ad
clean-up whitespace
2024-04-04 14:21:55 -06:00
66d042a0ee
make checks for exceeding length of variable-length vectors more consistent
2024-04-04 14:11:13 -06:00
2c26586b1a
clean up
2024-04-04 13:50:43 -06:00
6a2bcc7258
merge in current develop
2024-04-04 13:30:14 -06:00
99e82f9f07
Merge pull request #4120 from maitane-muba/develop
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Explicit symmetrization of cutoff in pair_ylz
2024-04-04 15:16:47 -04:00
03711c13da
clean up
2024-04-04 13:11:59 -06:00
65cdc76c99
final changes for 2d rigid bodies with jacobi
2024-04-04 13:07:35 -06:00
506bf886ee
merge in develop branch
2024-04-04 12:56:12 -06:00
f637299ac5
Added symmetrization of cutoff in init_one() and fixed a print
2024-04-04 18:18:10 +02:00
1529a61901
Merge pull request #4111 from akohlmey/collected-small-fixes
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Collected small fixes
2024-04-03 16:56:25 -04:00
4c9924984d
modify access to fixes
2024-04-03 15:58:24 -04:00
