6442e05988
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
5a455c5e3a
remove redundant calls to fmt::format() from calls to error->one/all() and utils::logmesg()
2023-09-26 23:56:51 -04:00
d1980031ef
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
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
9b172d66f8
recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
2022-09-10 12:50:45 -04:00
886d95c32d
clang-tidy fixes
2022-07-02 23:16:13 -04:00
89195363d6
whitespace
2022-04-18 21:20:13 -04:00
f8f2b9542e
sync with current develop
2022-04-18 17:29:23 -06:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
4f0f791417
use new API, join loops, modernize
2021-10-31 17:37:43 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
b2b807f9b9
initial version of AMOEBA/HIPPO force field files
2021-08-25 13:53:31 -06:00
4ce71fd767
pretty
2021-08-19 04:23:44 -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
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
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
c7c4297cfc
update include handling for commands
2020-09-03 00:51:58 -04:00
feebdf9149
print complete read_data and special output to both screen and logfile
2020-07-22 07:23:33 -04:00
38d9c0bedf
tweak output formatting
2020-07-11 21:44:31 -04:00
eafcc06670
secs -> seconds
2020-06-30 13:56:35 -04:00
d4c7455197
reduce output precision
2020-06-30 13:49:50 -04:00
c4855d95e7
more use of utils::logmesg() and {fmt}
2020-06-26 07:23:22 -04:00
b5b71bbb92
(re-)add example uses of {fmt}
2020-05-26 15:16:35 -04:00
2b9a1a6982
Fix Kokkos runtime issue with special bonds
2020-05-07 10:35:08 -06:00
6c18e366d7
changes to start to make atom style hybrid work
2019-11-26 18:34:51 -07:00
b4f60ef477
starting to work on includes in USER-OMP
2019-07-11 22:12:01 -04:00
ce6fa0118a
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
88d160f86e
avoid segfault in Special::angle_trim() if only angles or only dihedrals are defined
2019-04-04 09:13:18 -04:00
40f1662c93
reduce compiler warnings
2019-04-02 23:44:00 -04:00
ff7f129a5d
remove trailing whitespace
2019-03-29 11:37:26 -04:00
088a672196
replace (evil) tabs with (nice) spaces
2019-03-28 16:20:57 -04:00
8ba1d76055
some dead code removal and more whitespace cleanup
2019-03-27 05:38:41 -04:00
efad31f474
bug fixes to added rendezvous algorithms
2019-03-26 10:09:16 -06:00
fff28a8666
remove trailing whitespace
2019-03-26 11:17:21 -04:00
1ca0c78a2e
turn off diagnostic output for rendezvous op
2019-03-26 11:01:39 -04:00
62045a9c52
cleanup up rendezvous diagnostic output
2019-03-26 11:01:38 -04:00
bbe6c9bb63
added diagnostic info for memory and balance info
2019-03-26 11:01:38 -04:00
fc002e30d3
added rendezvous via all2all
2019-03-26 11:01:38 -04:00
b370a61b60
added rendezvous alg to fix shake
2019-03-26 11:01:38 -04:00
17817fc290
less comm version of special bonds rendezvous
2019-03-26 11:01:38 -04:00
3f9d59294e
replace STL map with atom->map in special, better code comments
2019-03-26 11:01:37 -04:00
9912c44413
rendevous comm option for special bonds and fix rigid/small
2019-03-26 11:01:33 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
15a3364c2c
Make memory_kokkos its own class
2017-12-01 09:13:31 -07:00
ce62c41252
when recomputing special bonds, make certain we do not shrink atom->maxspecial and add force->special_extra only once
2017-08-10 06:47:26 -04:00
