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
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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()
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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
fefed73cb9
fix bug in single function of buck/long/coul/long
2020-08-06 16:26:26 -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
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
42c31227d9
continuing to clean up include file lists
2019-07-01 15:59:16 -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
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -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
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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
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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
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
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
040cedbe5a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9687 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-14 16:34:11 +00:00
a5c6bfb1c5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9566 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-04 23:09:29 +00:00
79410e394f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9509 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-02-15 17:32:15 +00:00
7a286596d8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9416 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-02-08 21:38:50 +00:00
0b10887ad4
Changes to coulomb tables.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8973 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-17 23:27:34 +00:00
e27125f93e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8908 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-05 15:21:35 +00:00
64672be150
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8886 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-03 15:03:45 +00:00
