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eee6862f25
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copy error + other fixes
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2022-11-12 02:13:39 -05:00 |
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86172eb75f
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bond/react restart revision numbers
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2022-11-11 17:16:37 -05:00 |
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0890bc026e
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ensure backward compatibility of restarts
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2022-11-11 15:28:36 -05:00 |
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aaa8e9d219
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populate atoms2bond in bond/react
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2022-11-09 17:51:21 -05:00 |
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b2652a4542
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fix writing restarts without rate_limit
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2022-11-05 01:22:54 -04:00 |
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565853ee07
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rescale_charges keyword
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2022-11-05 01:05:45 -04:00 |
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0b7c391dfd
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smooth restart when using rate_limit
breaks backward compatibility of restart files (probably can be avoided)
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2022-11-04 00:49:26 -04:00 |
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736b420a49
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reaction rate limit option
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2022-11-01 18:03:30 -04:00 |
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23353208f2
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check that bond is actually in map
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2022-11-01 15:11:19 -04:00 |
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fe6cf36101
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prevent multiple compute evaluations on a timestep
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2022-11-01 15:11:19 -04:00 |
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5e9b4d8678
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actually evaluate bond/local compute value
(even when not printed on that timestep)
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2022-11-01 15:11:19 -04:00 |
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d090fce262
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bond/react: per-bond custom constraint
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2022-11-01 15:11:19 -04:00 |
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5824534ac6
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use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
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2022-10-27 07:03:25 -04:00 |
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27b37ebad0
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Merge pull request #3495 from akohlmey/update-email
Update contact email address in LAMMPS sources
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2022-10-24 13:49:31 -04:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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01a0cb35a3
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modernize calls to access the list of fixes in the Modify class
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2022-10-22 08:20:16 -04:00 |
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43e3dc7a9e
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use inline insertion sort for short array
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2022-10-22 08:10:00 -04:00 |
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d038b049c9
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avoid superfluous calls to utils::strdup and improve error messages
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2022-10-22 08:09:23 -04:00 |
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5725e3cb1d
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silence compiler warning about not copying the final null byte
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2022-10-22 08:08:16 -04:00 |
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007e6ffd95
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bond/react: create atoms error check
check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
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2022-10-22 00:16:22 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -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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f592e3184e
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simplify Molecule::check_attributes()
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2022-08-13 16:56:53 -04:00 |
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1d89c3f5d7
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Fixed remaining BibTeX entries, checked all entries in issue #2597
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2022-08-13 13:45:39 -05:00 |
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29e1595fb4
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Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
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2022-08-13 04:51:54 -05:00 |
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4f98e02ae7
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avoid division by zero
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2022-08-05 07:21:47 -04:00 |
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c9c9139fd6
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fix off-by-one error and resulting out-of-bounds write access.
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2022-07-22 05:21:13 -04:00 |
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bc542a8673
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cosmetic changes, silence warnings, avoid temporary char buffers
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2022-07-02 19:38:37 -04:00 |
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ab6a658dee
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very-small-templates bugfix
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2022-07-02 16:17:35 -04:00 |
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d3e69170f0
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bugfix: specials update corner case
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2022-07-02 12:18:56 -04:00 |
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d4ea5ca49e
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more clang-tidy fixes after re-running it with added settings
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2022-05-14 07:18:05 -04:00 |
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ef4e41d2a2
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programming style and format updates
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2022-04-12 22:52:07 -04:00 |
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36723853c9
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Merge branch 'develop' into BPM
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2022-04-11 12:18:34 -04:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -04:00 |
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39b316729b
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use auto type when assigning from cast or using new
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2022-04-10 18:16:36 -04:00 |
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92a968a8a9
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Resolving merge conflicts
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2022-03-23 14:28:27 -06:00 |
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1db981c784
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convert a few more styles to the new neighbor request API
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2022-03-08 18:20:28 -05:00 |
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de4a9f268e
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rename reverse communication calls
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2022-02-21 21:18:28 -05:00 |
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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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642b1e25f6
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Updating to develop
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2022-02-18 13:58:38 -07:00 |
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f53fbf09a6
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Fix memory leak in FixBondReact
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2022-02-15 15:51:48 -05:00 |
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744e615dbb
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Revamping public methods for history, adding support for bond react
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2021-12-13 17:35:53 -07:00 |
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c8512249b7
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Merge branch 'develop' into modify-fix-compute-accessors
# Conflicts:
# src/PLUGIN/plugin.cpp
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2021-10-27 21:14:05 -04:00 |
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a0b25acf35
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refactor loops using (auto var : container) syntax
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2021-10-20 21:58:31 -04:00 |
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85433e8bd1
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use true/false instead of 1/0 detected and changed by clang-tidy
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2021-10-20 12:41:02 -04:00 |
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3ae0aae018
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update remaining uses of find_fix_by_style()
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2021-10-19 12:36:31 -04:00 |
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643a7a1acb
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replace std::random_shuffle() with std::shuffle() to be compatible with C++17 and beyond
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2021-10-12 22:39:30 -04:00 |
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56cd66a6c3
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Merge branch 'master' into parse-logical-keyword
# Conflicts:
# src/H5MD/dump_h5md.cpp
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2021-09-29 23:05:59 -04:00 |
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a5ed701908
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make Nevery keyword per-reaction
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2021-09-29 14:40:22 -04:00 |
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