0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
1ba9dd7435
Apply CENTROID_* constants
2020-11-16 11:01:31 -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
a7fee0a96f
replace strstr with utils::strmatch
2020-08-10 16:28:42 -04:00
6b94126f67
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
7db3d7b5c0
setting cntatmstressflag = 1 for true pariwise styles
2019-11-12 00:02:50 +09:00
fe20490891
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
11708c8f96
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -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
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
e72afc5488
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12955 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:38:26 +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
bece38546a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9801 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-26 21:33:23 +00:00
8492c4149e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9787 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-23 20:35:26 +00:00
da77d5e62a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9737 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-03 16:52:29 +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
3b8898e7e9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8320 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-19 13:45:22 +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
4f48544d41
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7379 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-16 21:15:49 +00:00
86347b81e3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7340 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-13 15:57:18 +00:00
f90ce18f3d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-20 00:11:49 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
f62b317d37
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6452 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-20 16:42:39 +00:00
147842df01
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6327 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-07 18:06:14 +00:00
eb7d288360
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5896 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-04-05 19:10:43 +00:00
fbb475b9cd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-25 21:13:51 +00:00
85f070b25b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5104 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-10-22 21:26:44 +00:00
ca90b7488c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3092 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-08-18 17:55:39 +00:00
eb63ce2377
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3023 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-08-08 20:06:53 +00:00
94ddc19477
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2589 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-02-12 21:36:52 +00:00
032801c1d9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1636 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-03-19 15:20:06 +00:00
f89945e8e5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1502 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-02-14 23:05:04 +00:00
a15113ed1f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1470 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-02-08 19:47:58 +00:00
b2e9f7dc10
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1272 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2008-01-02 19:24:46 +00:00
8fb52958ce
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-11-30 21:54:30 +00:00
9be7620ace
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-10-03 16:22:30 +00:00
7b013f9190
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@674 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-06-26 00:04:02 +00:00
aaed6ebc33
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-06-20 13:17:59 +00:00
