445251d569
simplify logic for checking whether occasional neight list needs to be rebuilt
2024-07-22 14:11:04 -06:00
02498925c5
only fail on too small periodic domain in z direction if 3d system.
2023-06-29 22:07:04 -04:00
5d027fc92c
error out when many bonds creation cutoff is larger than periodic domain
2023-06-28 09:50:27 -04:00
c347de7850
improve error messages
2023-06-26 16:12:15 -04:00
fdf5148238
don't store topology information with ghost atoms. they will be ignored.
2023-02-24 22:55:23 -05:00
01a54723d7
more iwyu updates
2022-12-11 23:40:31 -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
28925f69f5
re-initialize neighbor lists at end to clear out the occasional list entry
2022-08-28 11:38:01 -04:00
26dcb649bb
remove redundant check
2022-06-13 22:10:51 -04:00
005f76a9e6
clang-format
2022-03-06 05:24:29 -05:00
a0996da644
apply new APIs to a few representative cases
2022-03-02 21:31:35 -05:00
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
6b04ebd617
Merge branch 'master' into varargs-log-error-functions
2021-04-26 13:27:58 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
8541b0da3e
reduce compiler warnings by avoiding to redeclare variables so they shadow others
2021-04-23 15:35:45 -04:00
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
cb7e68644f
fix issues with multiple uses of create_bonds command
2021-02-10 16:21:25 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
a82c0a58af
improve error message
2020-10-11 23:17:46 -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
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -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
fc216edf10
simplify create/delete_atoms/bonds
2020-06-03 22:36:51 -04:00
b8b07061d4
Added function for creating an improper using single/improper
2019-10-08 10:46:27 +01:00
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
1fc3b4618c
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
366aaf2450
port bugfix for single/bond to single/angle and single/dihedral
2018-05-04 00:32:13 -04:00
23f71ee4ad
fix bug in create_bonds, where ghost atoms were counted incorrectly
2018-05-03 22:34:11 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
54a3096278
do not allow single bond/angle/dihedral definitions with illegal atom ID combinations
2018-01-31 05:59:19 -05:00
8d37c89cb6
different bug fix for create_bonds, delete_atoms neigh list issue
2018-01-16 11:32:37 -07:00
6070182f06
correctly account for individually added bonds, angles, and dihedrals
2018-01-06 11:03:48 -05:00
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
711afe5062
add single options to create_bonds command
2017-06-30 11:30:43 -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
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
00834f6d84
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13127 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-02-19 18:23:31 +00:00
31731fd1ce
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12977 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-20 23:17:36 +00:00
106b16942e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12970 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-20 22:26:55 +00:00
db1b219716
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12964 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-20 18:55:10 +00:00
