3079d51eaf
enforce that Pair::map is always initialized
2024-09-13 05:34:40 -04:00
f875b1e110
Tweak error message to use correct style
2024-09-09 17:51:19 -06:00
4aca808da6
Casts need to be bigint
2024-08-29 17:40:38 -06:00
6fd022695a
Tweak error message
2024-08-29 14:23:49 -06:00
571076a5a7
Gracefully error out if integer overflow in ReaxFF or QEq
2024-08-29 14:18:08 -06:00
1d6959efe6
only print fix reaxff/bonds output during setup the first time
2024-07-15 06:58:05 -04:00
acd7bd111d
remove dead code
2024-07-15 06:51:58 -04:00
8d69bd77ef
don't throw an error when reading QEq parameters from file
2024-06-19 18:28:04 -04:00
41227e0e93
apply param per type check only on atom types in fix group
2024-06-18 08:35:18 -04:00
5e72dc0d6b
error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid
2024-06-18 06:59:12 -04:00
88ccaeddc1
always return initialized data when extracting per-type info
2024-06-18 06:58:26 -04:00
83a4ff06bd
fix segfault
2024-05-14 08:14:38 -04:00
f747bb975f
Merge pull request #3824 from jrgissing/fix_reaxff/species-fixes
...
Fix reaxff/species fixes
2024-05-13 11:25:40 -06:00
b4f18700dc
Update fix_reaxff_species.h
2024-05-09 00:06:10 -04:00
db9e8aa43c
last minute fix for https://matsci.org/t/errors-encountered-in-the-pyrolysis-of-organic-polymers-under-reaxff-force-field/54818
2024-04-17 00:57:07 -04:00
94e9fe5df3
flag error with explanation when removed keyword "reax/c" is used instead of a file not found
2024-03-08 12:13:42 -05:00
0ce25755cd
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
90ebca63f3
Fix buffer overflow in compute reaxff/atom
2024-02-15 14:27:52 -07:00
382a449f58
Merge branch 'lammps:develop' into fix_reaxff/species-fixes
2024-02-13 18:46:04 -05:00
d2def08778
a few more define to constexpr translations
2024-02-06 05:38:14 -05:00
63332eb1b2
Merge branch 'lammps:develop' into fix_reaxff/species-fixes
2024-01-10 19:52:55 -05:00
f8495eaf75
make certain nbonds is initialized
2023-12-21 23:59:35 -05:00
2b31a2bed5
gracefully handle reaxff parameter files without hydrogen bond parameters
2023-12-21 16:07:58 -05:00
3b15594707
update citation comment
2023-12-21 15:58:29 -05:00
dedbd8f6db
improvements from clang-tidy
2023-12-21 14:25:31 -05:00
37cb1ce30f
Merge branch 'develop' of github.com:lammps/lammps into compute_reaxff_bonds_local
2023-12-13 11:14:45 -07:00
0cf4c9e7a3
Whitespace
2023-12-13 11:07:42 -07:00
930fbe8c5d
reaxff/atom: First attempt of filtering by group
2023-12-11 14:07:48 -07:00
6ff87f5c39
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
b72c34d497
compute reaxff/atom: return tag[i] instead of i
2023-11-21 14:20:17 -07:00
fd83ed4004
compute reaxff/atom: add support for pair hybrid
2023-11-21 13:42:51 -07:00
16f0806da0
Rename compute to reaxff/atom
2023-11-21 11:19:47 -07:00
9bffeb9512
Next iteration
2023-11-20 11:14:05 -07:00
fea5f5a243
First serial version of Steve's suggestion
2023-11-20 11:14:05 -07:00
5830dec742
new compute: reaxff/bonds/local
2023-11-20 11:14:05 -07:00
5a455c5e3a
remove redundant calls to fmt::format() from calls to error->one/all() and utils::logmesg()
2023-09-26 23:56:51 -04:00
6115edefcb
remove redundant use of fmt::format()
2023-09-26 23:34:56 -04:00
6141d8d08c
gracefully handle some older ReaxFF force field files without overcorrection parameter
2023-09-26 23:29:59 -04:00
7c3a95240e
print more specific error messages when parsing ReaxFF force field files
2023-09-26 23:29:22 -04:00
564a8e88c1
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
4eba3791f3
enforce order for printing CHON
2023-07-09 15:30:56 -04:00
6318b09a07
report unique species when duplicate elements
...
previously, duplicate species were reported when there were duplicate elements in the element-to-type mapping. for example, H2 and HH and multiple other H2s and HHs could appear in the 'species' and 'delete species' files
2023-07-04 20:29:31 -04:00
33d82c30ca
fix to allow reaxff/species before pair_coeff
2023-06-22 18:40:50 -04:00
d18d7edad9
reaxff/species: default elements from pair reaxff
2023-06-16 21:23:46 -04:00
492b0641f2
record element list from pair_coeff
2023-06-16 20:50:22 -04:00
d6ad52ea66
allow wildcards with "cutoff" keyword to fix reaxff/species
...
this also switched to using fmtlib for column aligned output formatting
and re-applies clang-format.
2023-06-08 09:46:33 -04:00
01b481ec4f
Small tweaks
2023-05-26 15:27:15 -07:00
d190249e98
add documentation and checks
2023-05-22 00:10:01 +10:00
fe7a6fce29
make QEQ work with atom-style potential
2023-05-20 14:33:24 +10:00
8d0eb9b1f7
hook up efield variables to qeq/reaxff
2023-05-20 14:10:07 +10:00
