ee546e2fa3
Merge pull request #2758 from akohlmey/collected-small-changes
...
Collected small changes and fixes for the next patch release
2021-05-11 19:31:12 -04:00
c91563b797
avoid uninitialized data issues detected by valgrind
2021-05-10 03:37:20 -04:00
8874f8a63b
simplify with new error functions. replace static string buffers.
2021-05-05 21:12:06 -04:00
7e7a448a08
remove the old versions of the utility function and use the new
2021-04-24 21:33:36 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
4d96b068de
properly initialize pointers to be freed
2021-01-04 11:01:12 -05:00
dde42a5bd0
updated pbc correction
2020-11-26 16:10:58 +01:00
ce9d85d11c
pbc correction
2020-11-18 13:19:16 +01:00
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
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -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
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files
2019-07-19 11:14:39 -04:00
13d4fbdcfb
clean up includes in QEQ, REPLICA, and RIGID packages
2019-07-07 16:27:59 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
171d74f2f2
remove class member name clashes. Pointers contains infile so we rename other uses to inpfile
2019-06-23 16:43:54 -04:00
84657f1531
final pass at sprintf() buffer overflow prevention. also fix typo in previous commit
2018-09-06 12:00:04 -04:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
b7210e931c
more cosmetic changes to silence pedantic warnings
2018-05-04 22:34:20 -04:00
b61834f28d
replace variable length array with fixed size
2018-05-04 16:34:46 -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
4002dce639
restore explicit NAN constants in output
2017-05-22 22:39:52 -04:00
9008a31190
more formatting cleanup
...
This cleans up and simplifies the neb command code some more
2017-05-22 21:55:55 -04:00
f73fd0625d
rename nall class member to numall to avoid confusion with the common convention nall = atom->nlocal+atom->nghost
2017-05-22 17:14:38 -04:00
3fd91a239f
avoid use '&&' and '||' instead of 'and' and 'or' for consistency
2017-05-22 14:41:01 -04:00
6ef79d3715
silence several compiler warnings
2017-05-19 15:13:19 -04:00
c2bf3269ac
formatting cleanup. combine 8 MPI_Allreduce() calls into 1
2017-05-19 15:02:29 -04:00
8daba01151
some small formating change but does not work anymore
2017-05-18 16:48:20 +02:00
640edbc1d4
added several features to the NEB
2017-05-18 11:08:08 +02:00
56b0856e2f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15661 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-27 21:16:33 +00:00
f280bd32a6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15647 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-26 23:34:26 +00:00
eb8fdc4ab6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-15 16:08:22 +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
9a878cdd67
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 18:29:37 +00:00
ce59e32d1c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-28 20:00:56 +00:00
53d8975ee4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12829 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-12-13 00:42:42 +00:00
21ac09ad9c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12715 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-18 00:17:02 +00:00
0916861315
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11777 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-11 14:46:49 +00:00
1646c124b1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11700 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-04 16:36:51 +00:00
bad19033d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-17 18:43:09 +00:00
28981227c4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11077 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-27 00:29:19 +00:00
9f945f1bb6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11023 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-19 15:00:42 +00:00
67719c2cf2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11004 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-08 20:44:09 +00:00
b0007d45b7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10199 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-29 21:27:42 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
