7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
28925f69f5
re-initialize neighbor lists at end to clear out the occasional list entry
2022-08-28 11:38:01 -04:00
1511611ba3
optimization for large systems when checking overlap on small groups
2022-08-28 07:18:19 -04:00
5f19f3ba8f
correct error messages
2022-08-28 07:16:11 -04:00
dbb3e75f24
change partial to random
2022-05-17 11:02:42 -06:00
f62363516c
streamline the refactored interface for delete_atoms partial some more
2022-05-15 01:56:45 -04:00
90e2d9e966
tweak code comments
2022-05-12 16:51:24 -06:00
042564decd
add deprecation info for old porosity option
2022-05-12 16:48:03 -06:00
905034893c
finished testing of new delete_atoms options
2022-05-06 14:15:41 -06:00
d4f212183e
initial exact logic for delete_atoms partial
2022-05-05 17:45:42 -06:00
2f599bace1
enable and apply clang-format
2022-04-29 22:01:34 -04:00
f5113aa84a
better error messages
2022-04-29 21:59:37 -04:00
31d6af6114
add delete_atoms "variable" option
2022-04-29 21:59:22 -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
a0996da644
apply new APIs to a few representative cases
2022-03-02 21:31:35 -05:00
2ba5aeec31
whitespace
2021-12-02 15:30:53 -05:00
4ecb894d9d
simplify by using new API
2021-12-02 15:27:06 -05:00
4a05628938
bug fixes from Doug Spearot
2021-11-30 08:22:38 -07:00
fc5920812f
new group arg for delete_atoms porosity
2021-10-05 13:07:34 -06:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -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
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
c25ef8edb0
fix segfault: must not count bonds on atoms that are not in a molecule
2020-10-28 15:11:19 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -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
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
729cc81f31
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
fc216edf10
simplify create/delete_atoms/bonds
2020-06-03 22:36:51 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
557a1274e4
even more include file cleanup
2019-06-28 07:09:57 -04:00
a0450fbd2b
fix copy-n-modify error
2019-02-17 18:51:15 -05:00
07c1942b13
update global bonus data counters after deleting atoms
2019-02-17 17:14:45 -05:00
4ec05a3389
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
5fd17670b1
new reset_ids command and dump_modify delay option
2018-03-28 11:31:35 -06:00
6965307250
print warning when "compress yes" is ignored with delete_atoms
2018-03-13 22:58:39 -04:00
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
8d37c89cb6
different bug fix for create_bonds, delete_atoms neigh list issue
2018-01-16 11:32:37 -07:00
2896df2140
avoid that occasional neighbor lists requested from commands linger around for too long and thus cause segementation faults
2018-01-04 17:16:31 -05:00
31eb12920c
Use multiple inheritance to remove accelerator_kokkos.h out of region.h and kspace.h
2017-12-01 10:18:22 -07:00
9aa450b832
Merge pull request #528 from akohlmey/no_static_in_ring_comm
...
Refactor ring communication to no longer require static class variables
2017-06-15 11:13:07 -06:00
fcc387f232
change ring communication API to no longer require a static variable pointing to 'this' of the caller
2017-06-14 17:01:06 -04:00
32b967ed9c
add rigid body overlap warnings to change_box and delete_atoms
2017-06-13 16:26:49 -04:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
0f71c66b6f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15348 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-22 21:19:08 +00:00
