ad855ad7ea
remove unused constants
2024-02-05 20:26:23 -05:00
a6261d75b9
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
1f863cd4a3
simplify since constexpr should conver to FFT_SCALAR at compile time
2024-01-21 15:59:09 -05:00
12422ff510
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
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
01c022f83d
Fix variable definition
2022-10-11 10:10:27 -06:00
877f4e7e29
Fix issue with KSpace slab correction energy with non-neutral systems
2022-10-11 09:43:18 -06:00
ef80bb194a
Fixed TIP4P handling in PPPM slab correction.
...
Overridded the slabcorr() function to handle the charge being on the TIP4P "M" site in the dipole calculation (and corresponding force correction). This is important for any long-range electrostatics in aqueous interfaces with the TIP4P model.
2022-05-23 17:28:32 -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
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
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
2f52eee6bf
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -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
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
9b2d5ff3e7
remove executable permissions on non-executables and non-scripts
2016-09-08 14:45:07 -04:00
0939eb1ee9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14372 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-15 22:30:45 +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
b74fcc80ac
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12350 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-25 16:49:25 +00:00
4ea728dc80
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12348 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-25 16:01:17 +00:00
c1e12f9508
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12285 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-08 17:55:44 +00:00
9026afed5c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12284 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-08 14:25:15 +00:00
8bee4ef596
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11907 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-02 21:49:36 +00:00
c0fbdbefaa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11756 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-09 16:50:23 +00:00
00fe31ddd4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10052 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-08 21:35:06 +00:00
7f18289ee3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10010 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-04 14:55:56 +00:00
7018102f9f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9847 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-08 21:08:55 +00:00
8f94aa8010
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9479 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-02-14 15:36:49 +00:00
1adc4fee98
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8869 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-02 20:23:22 +00:00
9f8c6721d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8866 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-02 20:11:55 +00:00
4ee654c18e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8856 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-02 16:54:57 +00:00
