34e8a74989
apply changes suggested by clang-tidy
2023-01-27 11:49:43 -05:00
8610fc6d33
simplify intel versions of electrode fixes
2023-01-03 12:32:12 +10:00
ebcb702e95
remove dead code detected by clang 15
2022-12-12 07:07:06 -05:00
01a54723d7
more iwyu updates
2022-12-11 23:40:31 -05:00
e0792d3a62
apply code changes suggested by clang-tidy
2022-12-11 18:44:50 -05:00
e58b71b0c9
issue warnings from only proc 0
2022-11-27 23:46:00 +00:00
2efd485bd0
update Intel buffers for calculations
2022-11-25 08:37:49 +00:00
64c9f7ffed
Merge branch 'develop' into electrode
2022-11-08 09:46:56 +01:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
ac3dde957d
Review old todos
2022-10-24 14:05:34 +02:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
deb137db8a
Refactor amatrix
...
Computation of long-range A matrix with pppm is optimized.
2022-10-18 07:27:05 +00:00
5f285e6aa3
Update documentation
...
Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully.
Use utils::logical for toggle (on/off) options.
With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.
2022-10-12 12:00:46 +00:00
7344d546bc
Merge branch 'electrode' into safer_management
2022-10-07 15:34:43 +10:00
758412fd46
Electrostatic potential removed from ecoul
2022-10-07 05:12:19 +00:00
bfaaf1b82c
Merge branch 'electrode' into safer_management
2022-10-07 15:10:57 +10:00
9303732171
fix-whitespace
2022-10-07 15:08:40 +10:00
0932434f55
Apply 1 suggestion(s) to 1 file(s)
2022-10-07 04:23:27 +00:00
e73a0e522f
Check if multiple electrode fixes
2022-09-27 14:41:30 +02:00
b1afa8b767
Bugfix allocation for matrix algo in fix electrode
2022-09-21 14:24:26 +02:00
da78a18754
fixed elastance matrix writing
2022-09-16 16:21:59 +10:00
e88ceabb83
improved read/write matrix logic
2022-09-16 16:18:21 +10:00
fbaeb09516
fix whitespace
2022-09-16 15:46:59 +10:00
4e2168119f
Merge branch 'electrode' into safer_management
2022-09-16 15:37:22 +10:00
7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
62ac080736
Conjugate gradient
2022-09-02 14:06:04 +00:00
e3d45b0df6
clean up
2022-09-01 16:35:43 +10:00
b8ec8f0778
Merge remote-tracking branch 'origin/electrode' into safer_management
2022-08-31 14:15:39 +10:00
0388913241
Automatic detection for electrode etypes
2022-08-29 13:11:30 +02:00
8edcc3381e
Citation strings in ELECTRODE package
...
Cite new paper in fix electrode and its documentation. Add citation
string to kspace sytle pppm/electrode.
2022-08-29 09:48:14 +02:00
7ebd65ddb7
must catch exceptions inside destructors
2022-08-05 04:27:49 -04:00
b7a491089c
Algorithm as input keyword
2022-07-21 11:23:13 +02:00
597e3b7729
use array output for fix electrode instead of fix_modify
2022-07-15 10:28:35 +02:00
d06774ac3b
localise file opening and closing
2022-05-30 00:19:48 +10:00
392b2c86dc
unique_ptr for accelerator interface
2022-05-29 23:16:21 +10:00
272afc953e
output scalar, vector and array; updated docs and examples
2022-05-28 08:18:47 +10:00
d4ea5ca49e
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
0855d62bfd
implement compute_array
2022-05-02 23:24:00 +10:00
d0938ce398
apply clang-format
2022-04-29 15:13:47 -04:00
eb5d867adf
Improve erfc
2022-04-28 13:45:57 +00:00
192b22a6ce
Set rng init for electrode/thermo
2022-04-26 16:03:45 +02:00
66b8ab9c6e
Revamped examples
2022-04-26 09:42:45 +02:00
bc0236d869
Bugfix tagint type for tags
2022-04-20 18:49:55 +02:00
c086664c2a
Per-atom vector usage
2022-04-20 16:23:44 +02:00
9d1d552fde
bugfix init_list for etypes
2022-04-20 16:23:44 +02:00
a9f5a1af51
initialize class member pointers in initializer to null
2022-04-10 11:13:33 -04:00
a620f5bd7d
fix pointer type bug
2022-04-09 19:59:43 -04:00
420dc969d3
need to set buffer size based on generated output format
2022-04-09 17:26:41 -04:00
b20c98753f
style changes
2022-04-09 10:10:33 -04:00
44ccbd2184
use internal reader/parser classes for file reading and writing
2022-04-09 10:10:19 -04:00
