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084761c665
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Merge branch 'develop' into collected-small-changes
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2022-08-23 11:53:30 -04:00 |
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50591fae82
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Added simple cubic
Added simple cubic as the reference structure
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2022-08-23 10:52:41 -05:00 |
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0fbc54a352
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-23 10:15:28 -05:00 |
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f7cf5b6751
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Using NEIGHMASK bitmasking for array indices to improve vector gather performance with nextgen compiler.
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2022-08-22 15:57:02 -07:00 |
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4b842d52e6
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Merge branch 'develop' into type-labels
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2022-08-22 10:45:48 -04:00 |
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a0ffcd9811
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can use member variables directly
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2022-08-21 23:13:25 -04:00 |
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1d25379ad0
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synchronize code between DIELECTRIC package and OPENMP versions
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2022-08-19 22:30:49 -04:00 |
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d02ff1d70e
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correct force and energy tally for using full neighbor lists and newton on/off
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2022-08-19 16:33:55 -04:00 |
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aa1762b815
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bugfix for writing data files with atom style dielectric
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2022-08-19 16:18:13 -04:00 |
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7a35ec3527
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-19 08:52:30 -05:00 |
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3ec06dd2c2
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improve some error messages in comm, domain and region.cpp
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2022-08-19 21:06:00 +08:00 |
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9b039ce00c
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port MEAM changes for sc lattice to KOKKOS
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2022-08-18 23:05:11 -04:00 |
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9e0e0ce310
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add support for Bi to MEAM and sc lattices. taken from unfinished PR #3261
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2022-08-18 22:50:03 -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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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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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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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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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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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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8dbe981a1a
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modernize fix vector
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2022-08-16 22:56:29 -04:00 |
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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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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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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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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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3f9daa8608
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whitespace fixes
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2022-08-15 21:48:01 -04:00 |
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bec86f3f04
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added some death tests and more readable code for some error messages
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2022-08-15 16:16:48 -04:00 |
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43726c020a
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Merge pull request #3394 from crackboy88/improve-errors
Improve errors
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2022-08-15 15:47:47 -04:00 |
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