b936673935
consolidate calls to utils::errorurl() with corresponding error class calls.
2025-03-19 02:23:10 -04:00
d42330edbd
consolidate errors #6 and #7 plus handle non-numeric box. add missing entries.
2025-03-17 11:40:36 -04:00
a83b45c0fb
use simpler std::string concatenation instead of implicit fmt::format() processing
2025-01-31 17:49:59 -05:00
a17213fc62
add link and description paragraph for the "Out of range atoms" error
2025-01-09 12:29:54 -05:00
482a6632e9
consolidate kspace communication enumerators in kspace.h
2024-10-10 05:35:01 -04:00
0ce25755cd
second round of include-what-you-use updates
2024-02-28 15:37:13 -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
3e9bb99daa
Merge branch 'develop' into collected-small-changes to resolve merge conflicts
2022-12-19 12:42:09 -05:00
b6c7d24b6d
do not accept kspace style accuracy values > 1.0, improve error message
2022-12-17 21:35:44 -05:00
cc18528ea1
more bookkeeping changes
2022-11-30 10:56:54 -07:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
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
a0d859933c
Update from master
2022-10-12 09:49:55 -06:00
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
e2352bc65e
grid class name changes
2022-07-18 17:24:40 -06:00
d8f0cec031
updates/bug-fixes to parallel fix ttm/grid
2021-08-20 16:57:20 -06:00
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
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.
...
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -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
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()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
729b3d2717
major whitespace cleanup
2020-08-19 18:46:35 -04:00
eae7312680
changes to more PPPM variants for tiled support
2020-08-12 14:25:28 -06:00
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
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
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
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
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
634eb357d2
synchronize pppm/cg with pppm and remove block on triclinic
2016-12-24 16:09:18 -05:00
a5c6104d64
Initialize pointers in KSPACE
2016-11-07 16:54:59 +01:00
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
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
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
21ac09ad9c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12715 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-18 00:17:02 +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
166a9c5bc7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-07 23:03:23 +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
