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1f37087156
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python 2/3 portability changes for log class from Pizza.py
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2022-08-20 22:03:30 -04:00 |
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057dff375c
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add unit test for Pizza.py modules
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2022-08-20 21:59:24 -04:00 |
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eebe07ae73
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replace with symbolic links
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2022-08-20 20:12:49 -04:00 |
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d0a37644b7
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remove redundant copies of pizza.py files
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2022-08-20 20:12:31 -04:00 |
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8d6b62d936
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sync
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2022-08-20 11:14:45 -04:00 |
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d3101898f1
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more python 2/3 porting for using compile()/eval()/exec()
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2022-08-20 11:06:02 -04:00 |
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bd5dea0d07
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allow selecting a list of timesteps. avoid redundant code
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2022-08-20 10:26:48 -04:00 |
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77ad9719b3
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apply suggestions from @rbberger for more readable code
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2022-08-20 10:25:35 -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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20f7e8dcb5
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add change suggested by @hammondkd
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2022-08-19 11:26:45 -04:00 |
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cec1a197a4
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Merge branch 'develop' into collected-small-changes
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2022-08-19 11:24:58 -04:00 |
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66bbfa67dc
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Merge pull request #3406 from Vikingat-RAGE/develop
Fix vim syntax to handle switching color themes
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2022-08-19 11:24:21 -04:00 |
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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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1e5ca42dfa
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small update
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2022-08-18 21:48:09 -04:00 |
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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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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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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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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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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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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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000c63a7ce
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improved error messages for some more region commands
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2022-08-15 15:12:26 -04:00 |
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c1f81eb640
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improved error messages in a bunch of region commands
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2022-08-15 15:04:18 -04:00 |
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8c83e1f047
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Merge pull request #3401 from efposadac/modernize-legacy
Modernize legacy API calls
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2022-08-15 14:56:57 -04:00 |
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eb600c7b9d
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Merge branch 'lammps:develop' into modernize-legacy
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2022-08-15 10:55:59 -04:00 |
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d9320c61bb
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adding test for fix wall/region
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2022-08-15 02:13:05 -04:00 |
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