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
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
40920ac6e1
improved error messages for duplicate or missing entries in manybody potential files
2022-07-22 12:41:43 -04:00
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
02908f0468
modernize MKL FFT interface
2022-05-18 08:42:40 -04:00
d4ea5ca49e
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
90797d53d9
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
aae44892c0
consolidate all FFT related redundant defines and typedefs in a single header
2022-05-06 11:27:17 -04:00
7aaa71d22e
Merge remote-tracking branch 'lammps/develop' into electrode
2022-04-26 10:29:39 +02:00
78c10bac4a
clang-format update
2022-04-23 13:08:11 -04:00
115962db88
Merge branch 'develop' into remove-error-docs-in-header
2022-04-23 12:46:54 -04:00
79a7d2abf6
remove error docs from header files
2022-04-22 23:31:15 -04:00
47564ab6bc
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:11:41 -04:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
26f6976568
move errorfunction complement approximation factor into shared namespace
2022-04-14 16:47:38 -04:00
74f2b67b1a
no if statement required before delete[]
2022-04-10 19:55:24 -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
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
2d346638fb
correctly declare and override virtual functions for desired polymorphism
2022-04-09 20:17:36 -04:00
4adeb29491
clang-tidy fixes
2022-04-09 19:00:59 -04:00
71f8e11d70
join multi-line strings
2022-04-09 07:45:01 -04:00
837b8fb753
bugfix
2022-03-10 01:00:34 -05:00
9f44221ee3
update neighborlist requests for new API in KSPACE package
2022-03-09 21:20:18 -05:00
3bc91386a0
apply include statement updates suggested by running IWYU
2022-02-13 19:39:15 -05:00
d750ef4890
simplify
2022-02-10 20:39:36 -05:00
4ea4bee30c
apply virtual and override keywords consistently
2022-02-10 16:55:35 -05:00
e94854d54f
always initialize arrays with extra grid points for non-periodic to support switching with change_box
2022-02-10 15:57:41 -05:00
9b1a267d85
fix another memory grid deallocation bug. delete before number of levels changes
2022-02-10 15:32:07 -05:00
ab1e68eb42
fix memory access bug with changing box volume/grid
2022-02-10 14:41:25 -05:00
d6a6f64576
Merge pull request #3090 from rbberger/modernize_use_override
...
Modernize to C++11: use override
2022-01-28 14:10:45 -05:00
06beb28d7d
Apply override to Pair classes
2022-01-21 16:13:49 -05:00
ff3f762499
Apply override to Fix classes
2022-01-21 14:45:53 -05:00
5e37f9d5a7
Apply override to KSpace classes
2022-01-20 17:14:33 -05:00
1c8f427e8a
detect when MSM::setup() is called before proper initialization and error out
2022-01-18 09:09:19 -05:00
29b5c2659c
source code formatting
2022-01-18 09:04:04 -05:00
752552e0f8
remove duplicate code
2022-01-18 06:39:20 -05:00
a02e11040d
whitespace
2022-01-18 06:34:57 -05:00
f0f4a8e6dc
plug some memory leaks in MSM kspace style(s)
2022-01-18 06:01:32 -05:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
2fba6b44e4
use '= default' when default functions should be used
2021-10-13 23:59:05 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
385220fd4b
format changes
2021-09-17 22:50:15 -04:00
7d92d665e8
use explicit scoping when virtual dispatch is not available.
2021-09-15 16:08:17 -04:00
892a18c3f6
Merge branch 'master' into fix-ttm-grid
2021-08-26 16:57:19 -04:00
3d34ee5087
Merge branch 'master' into fix-ttm-grid
2021-08-24 11:34:27 -06:00
72679f6127
Merge branch 'master' into collected-small-changes
2021-08-23 21:44:21 -04:00
4e715da2f3
Merge branch 'grid-adjust' of github.com:lammps/lammps into grid-adjust
2021-08-23 14:57:12 -06:00
