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
a963e85846
remove dead code
2020-09-25 21:50:53 -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
b1d4ca2b03
simplify class2 dihedral and improper
2020-06-29 01:09:43 -04:00
6b1dbe2393
the first argument to Bond::extract() should be const char * not char *.
2020-05-18 18:15:10 -04:00
1157a2a4c2
Update bond_class2.cpp
2020-04-01 15:14:21 +02:00
5bc7a24479
Update bond_class2.cpp
2020-04-01 14:49:04 +02:00
566e110e42
Update bond_class2.h
2020-04-01 14:48:13 +02:00
92b2e4256b
Bug fix for lj/class2/coul/long/gpu
2019-12-19 14:45:19 -05:00
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
599a189545
Patch of class2 dihedral
2019-11-08 17:28:49 -05:00
59b5ef8fb0
Patch of Dihedral class2
2019-11-08 17:17:01 -05:00
4baa665a80
Patch of class2 dihedral
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Fix the NAN problem when any two bonds are nearly parallel
2019-11-08 16:26:54 -05:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
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
4ec3a508fc
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
8fd1aaba7e
Merge pull request #1535 from evoyiatzis/class2
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Implementation of inner/middle/outer compute methods for lj/class2/coul/long
2019-06-25 06:00:06 -04:00
50e76ff7a1
restore virtual keyword and empty lines in comments
2019-06-25 05:59:29 -04:00
423eebda25
restore header
2019-06-25 05:57:48 -04:00
8b49cac86a
correct dimensionality of cut_coul property in Pair::extract()
2019-06-24 09:09:22 -04:00
3b6cc29f64
Implementation of inner/middle/outer compute methods for lj/class2/coul/long
2019-06-23 20:16:25 +02:00
ac57b41b4d
fix line endings and missing EOL at end
2019-06-14 07:13:06 -04:00
43e3c1520b
cleaning pair_lj_class2.h of windows line endings
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removing DOS/Windows style CR/LF line endings
2019-06-14 11:50:56 +02:00
c1550ba29b
implementation of inner/middle/outer for lj/class2
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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
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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
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
fbd600592b
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
6e6f903818
use ev_init for angles
2019-03-13 17:51:41 +01:00
c7af948dfc
use ev_init for impropers
2019-03-13 17:50:50 +01:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
89ca07c76e
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-29 12:05:30 -05:00
3a7350575c
tweak coeff argument parsing settings for lj/class2/coul/long
2018-12-28 17:38:55 -05:00
96eb0ad527
Update pair_lj_class2_coul_long.cpp
2018-12-17 18:04:13 +01:00
d91c7f38f6
Update pair_lj_class2_coul_cut.cpp
2018-12-17 18:03:25 +01:00
968e56694f
Update pair_lj_class2.cpp
2018-12-17 18:02:27 +01:00
0ad44efe24
Update pair_lj_class2_coul_cut.h
2018-12-17 18:00:47 +01:00
6625a066b6
Update pair_lj_class2.h
2018-12-17 17:57:51 +01:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
e3e040227b
Fix issues in Kokkos topology files
2018-05-30 12:31:20 -06:00
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
