39f61b6af3
Merge branch 'develop' into pimd_langevin
2023-05-17 17:30:49 -04:00
03d6d54435
remove obsoleted Domain::minimum_image_once()
2023-03-31 17:53:56 -04:00
4d78d987c6
add unmap_inv function
2023-02-24 07:34:58 -05:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
8d9a4d86ba
flag member functions without side effect as const
2023-01-05 22:56:30 -05:00
7f4ebaf672
correct triclinic box check
2022-11-23 13:32:13 -05:00
13fcbeda18
remove "box" command
2022-11-21 13:46:59 -05:00
ae1b48b52b
use smaller maximum box count for maximum allowed distance
2022-11-17 14:15:30 -05:00
57e42a06af
make overloaded alias inline function
2022-11-16 10:02:02 -05:00
925a9a4bb3
use name in capitals for compile time constant
2022-11-16 09:59:02 -05:00
31972fc287
reduce redundant code. avoid Domain::minimum_image() getting "stuck".
2022-11-15 07:40:02 -05:00
ccea984c4c
expand pair_only_flag processing to also apply to other suffix handlers
2022-10-31 21:47:40 -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
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
22709b73e2
auto loop optimizations
2022-09-10 03:07:28 -04:00
69b32aef13
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-08-27 10:12:58 -04:00
a0ffcd9811
can use member variables directly
2022-08-21 23:13:25 -04:00
3ec06dd2c2
improve some error messages in comm, domain and region.cpp
2022-08-19 21:06:00 +08:00
ff9c02f053
improved error messages in pair and input.cpp
2022-08-18 21:08:36 +08:00
9beb60c713
improve error messages in change_box,create_box,domain,input,lattice and neighbor.cpp
2022-08-18 11:22:36 +08:00
44e4510251
replace vector for storing regions with unordered_set for simpler processing
2022-04-16 11:17:55 -04:00
aa4787f604
complete region handling refactor
2022-04-16 00:17:39 -04:00
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
6a0e93a18a
convert more style_creators to use local static functions
2022-02-11 18:29:52 -05:00
0bc9f887ec
fix index error
2021-10-31 19:46:37 -04:00
212d699078
implement Domain::get_region_by_id()
2021-10-28 23:24:38 -04:00
2857577dda
replace find_region_by_style() with get_region_by_style() with same semantics as find_fix_by_style()
2021-10-19 12:38:00 -04:00
5b40e4cb38
new accessor APIs for fixes and computes in Modify plus a few applications
2021-10-16 06:00:28 -04:00
0d8c58db02
synchronize DomainOMP::pbc() code with Domain::pbc()
2021-08-26 07:41:57 -04:00
a7f4bbffcf
avoid segfault when trying to apply (strict) pbc or convert to/from fractional coordinates on an MPI rank without atoms
2021-08-26 07:10:47 -04:00
7c61e96f0b
Fix bug with v remap option in Kokkos fix deform
2021-08-20 16:08:06 -06:00
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
2a10b5ba69
fix bug causing segfaults
2021-04-02 17:21:34 -04:00
023d42b5bb
add support for region style plugins
2021-03-18 18:03:12 -04:00
7936a6296f
simplify
2021-03-13 22:52:25 -05:00
c2b9b6d57b
fix bug using the wrong flag variable and print warning only if a change was made
2020-11-06 17:14:48 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
429cc0cacf
add missing updates for symbolic constants in Atom class
2020-09-16 23:19:10 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
315c829bd2
tweak box output format to include decimal point
2020-07-13 15:59:47 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
7488f22981
reduce excess precision in some output data
2020-06-30 10:11:52 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
...
# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
