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bb13ce4349
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silence compiler warning
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2021-02-26 11:35:26 -05:00 |
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196b6b9273
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variable probability fix
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2021-02-20 20:22:53 -05:00 |
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7d9187cff8
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eval reaction prob after constraints check
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2021-02-20 16:24:24 -05:00 |
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80ae5ba7ac
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refactor constraints check
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2021-02-20 15:14:42 -05:00 |
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a98177c366
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ring_check refactor
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2021-02-20 15:07:50 -05:00 |
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91f74cf956
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permissions!
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2021-02-13 20:48:31 +00:00 |
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a60853cca6
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memory leak
introduced in recent 'create atoms' feature
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2021-02-13 14:39:28 -05:00 |
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2aa326c827
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bond/react: same-type initiators fix
previously, if/when a reaction happens could depend on the order of listed initiator atoms, if they have the same type, in some cases
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2021-02-12 10:56:48 -05:00 |
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c5bb414c37
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remove dead code
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2021-02-08 17:26:39 -05:00 |
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a3a84c4493
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Merge pull request #2584 from jrgissing/bond-react_create_atoms
Bond/react: create atoms
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2021-02-08 10:44:36 -05:00 |
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9995bef911
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file permissions
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2021-02-05 17:50:23 -05:00 |
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89e47e7aae
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memory fix
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2021-02-04 22:31:15 -05:00 |
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c129259854
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rebase correction
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2021-02-04 15:49:16 -05:00 |
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e5ead83c8f
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near->overlap keyword update
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2021-02-04 15:33:45 -05:00 |
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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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95e2214d96
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more typecasts to double to avoid 32-bit int overflows when computing memory usage
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2021-02-04 14:35:38 -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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