d35c271677
limit the maximum number of iterations so the LAMMPS simulation will not stall
2023-10-27 19:10:55 -04:00
27aa6898f8
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
4458c36676
some more dead code removed that was detected by clang 15
2022-12-12 09:45:55 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
4c0192cae1
rename forward communication functions for pair, fix, compute, and dump
2022-02-21 21:15:10 -05:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
f7f85822a9
move some more computes from EXTRA-COMPUTE back to src because of dependencies
2021-07-27 12:07:27 -04:00
852f18525d
complete moving packages and styles around
2021-07-23 18:11:25 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
...
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
4a1acffde9
whitespace fixes
2020-07-09 19:36:58 -04:00
9e83279887
minor adjustments to new reset_mol_ids command
2020-07-09 15:40:24 -06:00
d3853af4be
add singlezero keyword to compute fragment/atom to give all single non-bonded atoms an ID of 0
2020-07-07 17:13:43 -04:00
a1011b606e
new reset_mol_ids command
2020-07-06 10:50:34 -06:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
378474c4e6
more include file cleanup suggested by IWYU
2019-06-28 02:07:18 -04:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
858065029d
Reverse communication compute fragment/aggregate
2017-11-12 15:57:02 -05:00
c895df73d6
skip over disabled bonds
2017-08-20 09:49:01 -04:00
35fd82b602
trim unneeded includes
2017-08-20 09:19:04 -04:00
c5ce3ffe60
use list of bonds per atom instead of bondlist, as that will work with shake as well
2017-08-20 09:18:04 -04:00
6f66e6c454
add new compute fragment/atom
2017-08-18 19:07:32 -04:00
