bc5e45af6c
remove redundant line
2023-03-26 23:22:13 -04:00
0d8623c3f2
simplified logic from clang-tidy
2023-03-26 21:33:37 -04:00
e446b950d9
silence compiler warnings
2023-03-25 19:10:28 -04:00
315d0733f7
improve error messages and remove redundant fmt::format() calls
2023-03-25 19:07:23 -04:00
cfac692012
plug memory leaks in fix electrode/conp
2023-03-25 18:58:38 -04:00
34e8a74989
apply changes suggested by clang-tidy
2023-01-27 11:49:43 -05:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
8610fc6d33
simplify intel versions of electrode fixes
2023-01-03 12:32:12 +10:00
281e67d6fb
Merge branch 'develop' into distributed-grids
2022-12-14 18:12:10 -05:00
8248b5bc18
Merge branch 'develop' of github.com:lammps/lammps into distributed-grids
2022-12-13 13:00:31 -07:00
ebcb702e95
remove dead code detected by clang 15
2022-12-12 07:07:06 -05:00
b30ce3ff32
next round of IWYU updates
2022-12-12 01:07:46 -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
080b3b9ccb
avoid 32-bit integer overflow
2022-12-05 13:23:12 -05:00
be17106ecf
Merge branch 'develop' into collected-small-changes
2022-12-05 07:02:13 -05:00
6fe8b84c23
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
cc18528ea1
more bookkeeping changes
2022-11-30 10:56:54 -07:00
2e8fd7e316
respect all q for fix/electrode/conq with symm off
2022-11-28 10:14:00 +10:00
4c65d0c50e
ignore last q for fix/electrode/conq with symm on and cg algos
2022-11-28 09:56:50 +10:00
e732fcacf3
include comm in electrode/conq
2022-11-27 23:46:00 +00:00
e58b71b0c9
issue warnings from only proc 0
2022-11-27 23:46:00 +00:00
32a3fc21bc
enable symm for conq and thermo
2022-11-27 23:46:00 +00:00
2efd485bd0
update Intel buffers for calculations
2022-11-25 08:37:49 +00:00
41f97430e1
fix leaks for ewald and pppm/intel
2022-11-23 15:20:11 +10:00
e9c2608e76
delete boundcorr in deallocate()
2022-11-23 15:08:31 +10:00
f5261b449a
Remove setup from BoundaryCorrection
2022-11-14 10:02:36 +01:00
f684cd560f
Merge branch 'distributed-grids' of github.com:lammps/lammps into distributed-grids
2022-11-08 17:14:05 -07:00
64c9f7ffed
Merge branch 'develop' into electrode
2022-11-08 09:46:56 +01:00
90b54300e9
remove whitespace
2022-11-07 16:18:40 -07:00
b18d388e4c
fix segfault in base class destructor when destructing PPPMElectrode()
2022-11-07 17:17:48 -05:00
d2a90a05fb
add support for ELECTRODE pkg PPPM
2022-11-07 10:16:39 -07:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
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
0654d6c8d6
Refactor A-matrix in INTEL (and base package)
2022-10-21 08:24:19 +00:00
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
aa0bd180d1
apply clang-format
2022-10-14 09:24:49 -04:00
a0d859933c
Update from master
2022-10-12 09:49:55 -06:00
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
955b615e1e
Fix undef var
2022-10-11 10:36:22 -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
812fa50196
Apply 1 suggestion(s) to 1 file(s)
2022-10-10 06:31:03 +00:00
928bbee97c
Use etaij for electrode-electrode interaction
2022-10-07 11:36:42 +02:00
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
