a875ef77cd
Implement born_matrix in pair_lj_class2.cpp
2023-02-18 20:23:40 +02:00
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
4bcd43ff90
correct pair coeff mixing diagnostic for CLASS2 pair styles
2022-08-28 05:55:33 -04:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -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
25d8950f94
Merge branch 'develop' into neigh-request-refactor
2022-03-15 11:39:45 -04:00
dfbeedfded
convert more neighbor list requests to the new API
2022-03-08 12:39:05 -05:00
2a0e66164e
enable and apply clang-format
2022-03-01 21:06:19 -05:00
385220fd4b
format changes
2021-09-17 22:50:15 -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
7b18bc1fec
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
2021-04-07 14:26:27 -04:00
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
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
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
9e7ca428aa
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
fe20490891
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
a00d38572e
clean up includes in packages CLASS2, COLLOID, COMPRESS, and CORESHELL
2019-07-06 06:29:22 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
ac57b41b4d
fix line endings and missing EOL at end
2019-06-14 07:13:06 -04:00
c1550ba29b
implementation of inner/middle/outer for lj/class2
...
Implementation of inner/middle/outer functions in style lj/class2 to enable integration with respa
2019-06-13 22:23:01 +02:00
2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes
...
Collected small changes for the next patch release
2019-03-25 13:15:45 -04:00
b975d59d9f
make use of copymode flag in pair style destructors consistent
2019-03-22 05:15:02 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
968e56694f
Update pair_lj_class2.cpp
2018-12-17 18:02:27 +01:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
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
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
d72fcf5acc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-27 13:41:29 +00:00
c102c621e3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10277 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-07-22 22:54:22 +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
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
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
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
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
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
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
