53c452506f
Merge pull request #3705 from akohlmey/collected-small-fixes
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Collected small fixes and updates
2023-03-27 21:34:04 -04:00
165b40b22a
Remove duplicated code in Kokkos PPPM
2023-03-27 16:29:17 -06:00
0d8623c3f2
simplified logic from clang-tidy
2023-03-26 21:33:37 -04:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
819ab9f2ff
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
0f23659523
fix bug detected by coverity scan
2022-12-20 06:34:07 -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
281e67d6fb
Merge branch 'develop' into distributed-grids
2022-12-14 18:12:10 -05:00
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
87a0833edd
whitespace fixes
2022-12-01 10:12:14 -05:00
cc18528ea1
more bookkeeping changes
2022-11-30 10:56:54 -07:00
cd5d41868f
remove debug statements
2022-11-09 09:54:04 -07:00
e16aed28b6
debug
2022-11-09 09:20:19 -07:00
ec0b38f7b7
bug fix in pppm/disp
2022-11-08 18:08:22 -07:00
df9dc387ac
debug
2022-11-08 17:26:29 -07:00
65ce9aa791
KSpace bug fixes
2022-11-08 11:22:25 -07:00
90b54300e9
remove whitespace
2022-11-07 16:18:40 -07:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
8af384243f
support for more caller options in Grid2d/3d
2022-11-02 15:01:58 -06:00
7346aee4ad
logic for all callers to use new Grid3d/Grid2d
2022-11-02 11:46:26 -06:00
d75fd564a1
update grid2d to match grid3d
2022-11-01 16:11:14 -06:00
4c29457351
more classes use Grid3d
2022-11-01 15:53:39 -06:00
5824534ac6
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
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# 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
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
3bf0595078
Increase communication cutoff for TIP4P pair styles, if needed
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This avoids error of H atom not found when the O atom is a ghost.
2022-10-12 16:16:09 -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
24fd02725c
make operator precedence explicit
2022-09-22 13:21:33 -04:00
e2df4ed2a7
Merge branch 'develop' into distributed-grids
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# Conflicts:
# doc/src/Developer_utils.rst
# doc/src/dump.rst
# doc/src/fix_ave_chunk.rst
# src/utils.h
2022-09-12 18:31:29 -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
d67eed7e43
enable triclinic for fix ave/grid
2022-08-29 16:46:26 -06:00
7a0636ca0c
whitespace fixes
2022-08-17 10:15:30 -04:00
58800b5191
enable relancing to work with distributed grids
2022-08-11 13:28:50 -06:00
0e1463fdaa
change AMOEBA grids to Grid3d from GridComm
2022-08-11 10:32:09 -06:00
faa225d658
Merge branch 'develop' into distributed-grids
2022-08-11 09:44:43 -06:00
40920ac6e1
improved error messages for duplicate or missing entries in manybody potential files
2022-07-22 12:41:43 -04:00
e2352bc65e
grid class name changes
2022-07-18 17:24:40 -06:00
ef80bb194a
Fixed TIP4P handling in PPPM slab correction.
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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
