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2bc2140ed9
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2021-02-04 14:58:52 -05:00 |
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e2e6639013
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add typecast to avoid (unlikely but possible) integer overflows.
this will silence a lot of static code analysis warnings
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2021-02-02 17:27:04 -05:00 |
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a7c02bb6b8
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Update fix_bond_react.cpp
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2021-01-15 16:58:18 -05:00 |
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3269f6a2e3
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bond/react: reaction constraints bugfix
bug could occur if subsequent reaction has fewer constraints than previous
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2021-01-15 16:52:39 -05:00 |
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b08582de69
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fix bond/react buffer overflow: must not use sprintf to write to char variable
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2020-12-30 09:55:46 -05:00 |
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51a20175c9
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more code formatting consistency changes for loops and conditionals
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2020-12-30 09:47:45 -05:00 |
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4f5192fa86
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silence compiler warnings
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2020-12-30 09:21:11 -05:00 |
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382ade15fe
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more consistent formatting of for/while loops and if statements
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2020-12-30 09:09:08 -05:00 |
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41d6648ac9
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Merge pull request #2504 from jrgissing/bond/react-add-logic-to-constraints
Bond/react: add logic to constraints
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2020-12-23 15:39:30 -05:00 |
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36c2947de7
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silence compiler warnings
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2020-12-07 01:06:47 -05:00 |
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c332b5ff09
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bugfix when no constraints
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2020-12-02 13:02:10 -05:00 |
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1e5611f776
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finally, add the logic eval
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2020-12-02 13:02:09 -05:00 |
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855cf2146f
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set for boolean constraint logic
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2020-12-02 13:02:09 -05:00 |
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63e8c83599
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refactor constraints array into per-rxn
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2020-12-02 13:02:09 -05:00 |
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8df26f551e
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clean constraints refactor
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2020-12-02 13:02:09 -05:00 |
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3a07eef523
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refactor dihedral constraint
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2020-12-02 13:02:09 -05:00 |
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2af32741fd
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refactor angle constraint
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2020-12-02 13:02:09 -05:00 |
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04e586c83d
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refactor distanace constraint
NOTE: messes up angle and dihedral constraints!
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2020-12-02 13:02:09 -05:00 |
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0de8f829f3
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refactor Arrhenius constraint
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2020-12-02 13:02:09 -05:00 |
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29667da947
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refactor RMSD constraint
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2020-12-02 13:02:09 -05:00 |
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206bc93026
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bond/react:refactor constraint framework
constraints are now an array of Contraint structs
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2020-12-02 13:02:09 -05:00 |
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8df0ee0dfa
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make new warning more gentle
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2020-11-27 12:15:31 -05:00 |
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fcf5f34a49
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memory fix
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2020-11-27 12:08:09 -05:00 |
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f42e907d30
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update terminology
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2020-11-19 19:06:33 -05:00 |
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2a765efc8c
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bond/react: update map file section
retain old section title for backwards compatibility
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2020-11-19 13:50:30 -05:00 |
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0927e52dea
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cleanup dead code
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2020-11-18 16:18:34 -05:00 |
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aa683eca59
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bond/react, create_atom: bugfix when create is aborted
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2020-11-18 11:47:28 -05:00 |
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1931cfa56a
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add 'near' keyword
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2020-11-17 22:18:08 -05:00 |
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c4bf7766fe
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refactor insert_atoms
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2020-11-17 21:37:00 -05:00 |
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400812c4f1
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refactor where/when atoms are insert, set up for near keyword
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2020-11-17 21:06:47 -05:00 |
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21e495d5ec
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bond/react: update modify_create syntax
now, allows for multiple sub-keywords
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2020-11-17 14:47:50 -05:00 |
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348afb6867
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correct cutsq check in proper place
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2020-11-14 17:27:49 -05:00 |
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bb52af9a07
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revert cutoff check
temporary fix for hybrid pair style
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2020-11-13 00:51:48 -05:00 |
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c013e6db10
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revert cutoff check
add temporary fix for hybrid pair_style
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2020-11-13 00:50:01 -05:00 |
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a3ce72c1b2
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actually correct image flag fix
hopefully
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2020-11-12 23:07:36 -05:00 |
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bd19cf73eb
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bond/react, create_atoms: correct image flag fix
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2020-11-12 12:01:59 -05:00 |
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9d4ed1a201
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bond/react, create_atoms: image flag fix
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2020-11-11 21:47:04 -05:00 |
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b5c2dac6e6
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bond/react, create_atoms: fix bug in parallel
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2020-11-11 20:55:47 -05:00 |
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fdd7ecd9d9
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bond/react, create_atoms: correctly update molecule IDs
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2020-11-11 14:08:35 -05:00 |
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f6975bf4eb
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also add molecule_keyword to close_partner, for consistency
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2020-11-09 14:10:41 -05:00 |
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91d9cf97f3
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bond/react:add molecule keyword
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2020-11-09 13:47:29 -05:00 |
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17c14661bc
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port over some recent bugfixes
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2020-11-09 00:18:24 -05:00 |
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4d493fd082
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relax cutoff checks
also fixes some issues when using hybrid pair styles
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2020-11-09 00:05:20 -05:00 |
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badbb411eb
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ringed structures bugfix
previously, atoms at 'end' of symmetric ring could behave like edge atoms
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2020-11-08 22:59:45 -05:00 |
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124feffafa
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bond/react: add helpful hint for recurring mistake
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2020-11-04 21:35:25 -05:00 |
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cb4549e0f2
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bond/react:bugfix for delete atoms feature
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2020-11-04 20:31:38 -05:00 |
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4b111d7c43
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bond/react:better initial vels for created atoms
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2020-10-25 20:57:46 -04:00 |
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b8d2b65d8d
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bond/react: generalize get_temperature
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2020-10-25 18:56:00 -04:00 |
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d5c6007797
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bond/react: revert some overzealous optimization
could cause hang
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2020-10-25 17:19:03 -04:00 |
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40b750769b
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Merge pull request #107 from lammps/master
rebase
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2020-10-24 14:56:13 -04:00 |
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