f6ce3ae45e
some more constant cleanups
2024-02-06 05:13:12 -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
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -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
9f44221ee3
update neighborlist requests for new API in KSPACE package
2022-03-09 21:20:18 -05:00
2afa00ae66
pretty
2021-08-21 15:18:54 -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
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
49bc05aa1b
replace use of math_vector.h with math_extra.h in some more pair styles
2021-01-15 17:25:44 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
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
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
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
f18d0507b3
fix issues with lj/long pair styles when not using long-range for dispersion
2020-08-22 22:54:38 -04:00
d4da99562f
use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
2020-07-11 13:16:01 -04:00
3f068f7671
partial reformat, fix bug in single function
2020-07-04 22:55:38 -04:00
0dfb1329be
we must not write out per-type pair cutoff when long-range LJ is enabled
2020-04-20 16:56:09 -04:00
381ac888c8
initialize cut_respa to NULL in constructor to avoid uninitialized access
2020-02-14 15:51:38 -05:00
22288e06b7
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
fe20490891
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
4fca2f1f1d
fix "implicit fallthrough" warnings
2019-10-14 16:41:12 +02:00
61ed3b65b7
clean up includes in KSPACE package
2019-07-06 10:20:13 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
5daf1fe0d4
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
e9ac8ba01e
cleanup embedded or trailing tabs
2018-03-16 13:21:54 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
0966e14e73
more changes to rRESPA neighbor lists
2017-10-17 17:33:01 -06:00
4ec07422f0
avoid division by zero when using cutoff 0.0 with pair_modify shift yes
2017-07-14 23:33:00 -04:00
51fc386e72
correct the inner loop range for resetting cutoffs when redefining a pair style
...
this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
2017-05-16 00:26:18 -04:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
3f46b6d782
fix bugs from incorrect code synchronization
2017-01-16 11:15:54 -05:00
5abd6e5122
reordering operations in Pair::init_style() to avoid segfaults w/o a kspace style
2017-01-16 11:08:48 -05:00
f0131393e0
Merge pull request #248 from akohlmey/collected-small-fixes
...
collected small bugfixes and updates
2016-11-04 10:58:42 -06:00
782a328080
avoid memory leaks when using kspace solvers for lennard-jones
2016-11-01 14:55:13 -04:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
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
4a975dd8cf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:49:20 +00:00
f461504c93
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11829 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-18 15:25:28 +00:00
74be71df0b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11267 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-20 23:54:27 +00:00
8ff753d958
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11044 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-22 17:14:39 +00:00
ce91adefc1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10197 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-29 21:20:54 +00:00
2dbe3f80a2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 20:02:55 +00:00
a289ce92d7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-21 17:36:09 +00:00
1cdaba9662
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9619 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-07 22:06:44 +00:00
