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8a9cd4b2b5
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Merge branch 'lammps:develop' into doc-fixes
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2022-08-18 17:48:47 -05:00 |
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414b0b1475
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update unit tests
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2022-08-18 10:52:25 -04:00 |
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e37abc65fe
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fixed bug in neigh_common with missing self-inclusion of ghost bond atoms
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2022-08-18 15:43:28 +02:00 |
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9edb1ee928
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improved error messages in input.cpp
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2022-08-18 21:14:39 +08:00 |
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93e9382006
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Merge branch 'improve-errors' of github.com:crackboy88/lammps into improve-errors
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2022-08-18 21:09:27 +08:00 |
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ff9c02f053
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improved error messages in pair and input.cpp
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2022-08-18 21:08:36 +08:00 |
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c6c8791aeb
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silence compiler warning
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2022-08-18 06:35:01 -04:00 |
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7b9b056c98
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make dump.py files consistent and improve python 2/3 portability
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2022-08-18 06:34:49 -04:00 |
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5ff56753da
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update unit tests for changed error messages
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2022-08-17 23:56:22 -04:00 |
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5a10b09005
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Merge branch 'improve-errors' of github.com:crackboy88/lammps into improve-errors
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2022-08-18 11:23:27 +08:00 |
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9beb60c713
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improve error messages in change_box,create_box,domain,input,lattice and neighbor.cpp
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2022-08-18 11:22:36 +08:00 |
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1b979be939
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Merge pull request #3392 from akohlmey/minimize-neighbor-check
Update test for neighbor list settings during minimization
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2022-08-17 20:55:23 -04:00 |
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c3f57037e6
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Merge pull request #3391 from akohlmey/refactor-find-xxx
Continued refactoring of internal APIs and their use
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2022-08-17 19:37:20 -04:00 |
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f199e45762
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Merge pull request #3244 from akohlmey/shake-with-minimize
Enable use of fix shake or fix rattle during minimization
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2022-08-17 18:02:40 -04:00 |
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93c7dab931
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Fixed filetype.vim
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2022-08-17 14:08:38 -07:00 |
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d1e0af7ef5
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discuss why one would want to use check = no during minimization
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2022-08-17 16:00:00 -04:00 |
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8e4b79dfa8
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Merge branch 'refactor-find-xxx' of github.com:akohlmey/lammps into refactor-find-xxx
# Conflicts:
# src/fix_temp_rescale.cpp
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2022-08-17 15:52:02 -04:00 |
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da0bc7e0e9
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whitespace
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2022-08-17 15:48:47 -04:00 |
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92c9614429
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Merge branch 'develop' into refactor-find-xxx
# Conflicts:
# src/atom.h
# src/compute_centroid_stress_atom.cpp
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2022-08-17 15:48:26 -04:00 |
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20b87d3cd4
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Merge pull request #3398 from hammondkd/cite-reminders
Cite reminders
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2022-08-17 15:40:35 -04:00 |
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ca4f7b6579
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Merge pull request #3399 from akohlmey/lookup-molecules
Refactor access to molecule templates
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2022-08-17 15:29:11 -04:00 |
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daa6b78c43
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update documentation
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2022-08-17 15:22:59 -04:00 |
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7879a4f837
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Fix vim syntax to handle switching color themes
- filetype.vim includes *.in files as lammps input files
- syntax.vim defines the syntax links rather than just creating them
once
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2022-08-17 12:03:10 -07:00 |
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6e8db537c9
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Merge pull request #3400 from vpalkar/unit-tests
Adding unit tests and improving errors in region commands
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2022-08-17 13:19:27 -04:00 |
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9c211d836c
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Merge pull request #3403 from crackboy88/improve-errors
improve error messages
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2022-08-17 12:21:40 -04:00 |
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d8cb79da36
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added neigh_mode toggle in mesocnt/viscous
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2022-08-17 17:37:51 +02:00 |
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a2714d6cc7
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updated documentation for mesocnt styles
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2022-08-17 17:25:22 +02:00 |
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6297d89382
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use std::set_union for neigh_common, reduces complexity from o(n^2) to o(n log(n))
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2022-08-17 16:50:16 +02:00 |
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60c9f62268
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added input file toggle for neighbor list mode, changed order of arguments and made neighbor list + potential mode arguments optional
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2022-08-17 14:52:25 +02:00 |
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8d2fba9197
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modernize fixes langevin, press/berendsen, temp/berendsen, temp/rescale
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2022-08-17 06:57:38 -04:00 |
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6228ca0a2a
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added old atom and mol id version of bond_neigh which is a lot faster than topology version
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2022-08-17 12:56:28 +02:00 |
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6aa1d1fb95
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Edited compute reduce and reduce/chunk to make easier to parse and more consistent
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2022-08-16 23:26:13 -05:00 |
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8dbe981a1a
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modernize fix vector
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2022-08-16 22:56:29 -04:00 |
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fe8a7a3799
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Math replacements; code-block LAMMPS; clarity and parsing-friendly edits
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2022-08-16 20:29:12 -05:00 |
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180e0125ce
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Improved fix wall/reflect changes
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2022-08-17 08:38:43 +08:00 |
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301d379db8
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Merge branch 'develop' into refactor-find-xxx
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2022-08-16 18:05:33 -04:00 |
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0cac041ad4
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avoid segfault when using a custom format with too many format specifiers
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2022-08-16 18:03:07 -04:00 |
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d8706ab0cb
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Merge branch 'unit-tests' of github.com:vpalkar/lammps into unit-tests
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2022-08-16 17:03:11 -04:00 |
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5cdc09d9c7
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updated region_intersect and region_union to use utils missing cmd args
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2022-08-16 16:59:12 -04:00 |
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559ced9869
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updated error messages and test for region.cpp
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2022-08-16 16:52:19 -04:00 |
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e14997c597
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added gl_init in mesocnt/viscous
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2022-08-16 16:07:37 +02:00 |
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19e3af893f
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updated package detail documentation
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2022-08-16 14:50:46 +02:00 |
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0b047ba22b
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improved error messages in fix_addforce,fix_indent,fix_setforce,fix_temp_rescale,fix_wall_reflect and thermo.cpp
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2022-08-16 20:33:22 +08:00 |
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7104d1bfca
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Change hippynn examples to load from .pt files
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2022-08-16 02:56:53 -06:00 |
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0ba0a382c3
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Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
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2022-08-16 02:36:23 -06:00 |
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7a76a6ee36
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Implement python-side unified support, add example
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2022-08-16 02:35:31 -06:00 |
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06285556c9
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Move unified L-J initialization to definition
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2022-08-16 02:34:15 -06:00 |
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953f63bb8f
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More math and code-block edits
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2022-08-15 23:48:30 -05:00 |
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288dd03ee2
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Merge branch 'lammps:develop' into doc-fixes
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2022-08-15 21:13:32 -05:00 |
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9109ab17c4
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-15 21:12:47 -05:00 |
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