877f4e7e29
Fix issue with KSpace slab correction energy with non-neutral systems
2022-10-11 09:43:18 -06:00
24fd02725c
make operator precedence explicit
2022-09-22 13:21:33 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
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
d8291eea7b
Merge branch 'master' into prepare-clang-format
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# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
22e93468d6
simplify code by appling varargs messages and warnings
2021-05-05 18:19:12 -04:00
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
9a04e7e10c
make sum variable unambiguous and handle out-of-bounds accesses
2021-01-19 16:55:17 -05:00
37cd54bd57
convert ewald disp to use MathExtra and copy features from math_complex.h and math_vector.h not available
2021-01-15 17:52:10 -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
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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
55704368d0
include updates for commonly used packages
2020-09-03 01:45:05 -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
26e21852ff
several fixes to address issues detected by valgrind
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- make sure g_ewald_6 is not accessed uninitialized
- fix memory leak
- do not override g_ewald_6 if it is explicitly set
2020-07-11 13:15:37 -04:00
cfaa3be898
reduce screen output precision
2020-07-04 08:26:00 -04:00
7de4655e69
simplify output in KSPACE package
2020-06-29 08:17:27 -04:00
bb024bc077
add call to KSpace::two_charge() that was overlooked
2020-01-22 14:46:57 -05:00
9e7ca428aa
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
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
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
b34dac41c2
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
9090fd0255
propagate the kspace change to a the first few kspace styles
2018-10-18 16:31:17 -04:00
5daf1fe0d4
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
6226ec8831
import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h
2018-05-10 01:32:57 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
6c058fb56c
avoid division by zero in ewald for empty and uncharged systems. require kspace_modify gewald
2018-01-05 20:14:25 -05:00
197ce4580b
avoid division by zero also for ewald/disp
2017-04-21 17:27:08 -04:00
ae5764beac
added functionity to lib interface
2016-12-13 16:22:17 -07:00
a5c6104d64
Initialize pointers in KSPACE
2016-11-07 16:54:59 +01:00
c8f4b55588
avoid uninitialized data for using ewald/disp with lj only
2016-11-01 16:48:30 -04:00
e81ae21dbd
do not access uninitialized data for ewald/disp and pppm/disp
2016-11-01 14:54:16 -04:00
b5836fa491
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-30 14:47:01 +00:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +00:00
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
9a878cdd67
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 18:29:37 +00:00
1eb5be1591
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 22:14:11 +00:00
f350cc4ec7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12637 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-20 21:17:46 +00:00
e8b64a9080
Fixed memory error in ewald_disp.cpp
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12563 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-26 18:45:18 +00:00
e8dd5814f3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12233 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-30 17:37:50 +00:00
1fac1d41fa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11789 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-15 15:24:27 +00:00
2bcf10827c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11588 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-06 15:28:27 +00:00
f1e2227ed1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11584 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-04 16:45:44 +00:00
91bdb7f690
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11367 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-29 00:37:56 +00:00
b9f7190578
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11364 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-29 00:35:51 +00:00
9af873dddb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10599 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-19 19:25:37 +00:00
