cfb3d6bdf8
simplify, remove inactive code, plug memory leaks
2022-05-27 07:48:00 -04:00
3ecb6bb54a
Update pair_3b_table.cpp
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Added (forgotten) line "u=pm->mltable->efile[itable];" to compute energy due to read in table values
2022-05-27 12:34:53 +02:00
2a7407aa38
programming style updates
2022-05-26 11:41:51 -04:00
27524742e5
src/MANYBODY/pair_3b_table.h, src/MANYBODY/pair_3b_table.cpp: added pair style for generic fully tabulated three-body forces which has been developed for simulations with Kernel-based machine learning potentials.
2022-05-26 14:16:26 +02:00
1cfba3d8bb
src/MANYBODY/pair_sw_3b_table.h, src/MANYBODY/pair_sw_3b_table.cpp: added pair style sw/3b/table which is a modification of the SW pair style with tabulated angular potentials
2022-05-26 13:21:47 +02:00
1ae62793eb
src/MANYBODY/pair_sw.h: made read_file(char *) virtual to allow overriding
2022-05-26 13:17:45 +02:00
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
18df50356e
Merge pull request #3273 from stanmoore1/kk_mem
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Initial refactor of view allocation in Kokkos package
2022-05-20 16:34:28 -04:00
a9431208a2
Use c++11 variadic magic, suggested by @weinbe2
2022-05-19 10:35:10 -06:00
d8d6884def
Remove use_count check, reduce memory use in ReaxFF
2022-05-19 09:10:20 -06:00
c0a8458d89
remove unused class members
2022-05-18 22:06:31 -04:00
06ad119844
Initial refactor of view allocation in Kokkos package
2022-05-18 17:15:36 -06:00
d323b7817d
put back some whitespace
2022-05-18 14:59:15 -04:00
eb3ee96b9c
also apply 2 atom minimum to balance() and packing atom IDs
2022-05-18 14:22:43 -04:00
bfd6efcedb
no need to sort dump if there are less than 2 atoms
2022-05-18 13:48:06 -04:00
5559491d7b
add missing overrides
2022-05-18 09:13:52 -04:00
02908f0468
modernize MKL FFT interface
2022-05-18 08:42:40 -04:00
d54f97736e
whitespace
2022-05-18 06:32:52 -04:00
15a727a7ff
avoid segfaults with Kokkos threads
2022-05-17 23:41:46 -04:00
e94275391c
Merge branch 'develop' into collected-small-changes
2022-05-17 22:10:15 -04:00
72209b0617
Merge pull request #3258 from akohlmey/create-atoms-mesh
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Create atoms from STL mesh
2022-05-17 18:11:41 -04:00
f9efa426a7
Merge pull request #3256 from lammps/delete-atoms-exact
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Delete atoms exactly by fraction or count
2022-05-17 16:25:21 -04:00
e7d072c593
add sanity check on radscale value, set radius also for quasi-random mode
2022-05-17 16:15:46 -04:00
853e3ae99b
fix typo and clarify error message
2022-05-17 13:52:29 -04:00
dbb3e75f24
change partial to random
2022-05-17 11:02:42 -06:00
fe4782696e
silence compiler warnings
2022-05-17 06:03:01 -04:00
bf98df3264
silence compiler warnings
2022-05-16 23:20:04 -04:00
df40732343
Make cast to double explicit
2022-05-16 15:00:13 -04:00
d32885fbe3
Fix compiler warnings
2022-05-16 14:48:02 -04:00
659fd82a9e
Fix compiler warnings
2022-05-16 14:35:24 -04:00
f62363516c
streamline the refactored interface for delete_atoms partial some more
2022-05-15 01:56:45 -04:00
8e6b0425f7
apply clang-format
2022-05-14 18:01:34 -04:00
a79814793e
improve handling of hybrid styles and their arguments and errors
2022-05-14 17:56:44 -04:00
1f30d3f140
programming style
2022-05-14 17:56:12 -04:00
1b552de1cd
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
42a4fba390
implement better checking for atom_style arguments and remove redundant code
2022-05-14 15:43:11 -04:00
55fef9a482
Fixing typos and cleaning up quasirandom comments
2022-05-14 11:39:20 -06:00
9a9bb749fa
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-05-14 10:39:18 -04:00
223aebe3fb
Merge pull request #3251 from stanmoore1/kk_update_3.6.0
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Update Kokkos library in LAMMPS to v3.6.0
2022-05-14 10:38:41 -04:00
9661711a1e
avoid out-of-bounds access in dump style cfg, update docs with simpler semantic
2022-05-14 09:39:50 -04:00
d4ea5ca49e
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
b8a4ddc42a
Merge pull request #3264 from stanmoore1/kk_pace_release
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Add Kokkos version of ML-PACE
2022-05-13 23:36:05 -04:00
90797d53d9
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
940e88d2ca
more clang-tidy fixes
2022-05-13 21:12:48 -04:00
9c16819305
update code with clang-tidy fixes
2022-05-13 18:26:38 -04:00
979f84f96f
Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.6.0
2022-05-13 14:03:09 -04:00
c41ad91a9d
add support for reading binary STL files
2022-05-13 12:18:22 -04:00
35dd5bc978
fix typo
2022-05-13 03:00:31 -04:00
90e2d9e966
tweak code comments
2022-05-12 16:51:24 -06:00
042564decd
add deprecation info for old porosity option
2022-05-12 16:48:03 -06:00
