9f7f043e83
whitespace
2022-05-28 11:23:45 -04:00
e8dfb2fc38
fix off-by-one bug
2022-05-28 09:23:08 -04:00
a8eb248b1e
reduce compiler warnings. avoid uninitialized data access. consolidate labeling
2022-05-28 09:19:35 -04:00
14a9d34838
fix compilation issues
2022-05-28 05:57:06 -04:00
97fab45f7e
Merge branch 'develop' into amoeba-ak
2022-05-28 05:24:02 -04:00
d4904dd5fc
Merge branch 'amoeba' into amoeba-ak
...
# Conflicts:
# src/AMOEBA/amoeba_dispersion.cpp
# src/AMOEBA/angle_amoeba.cpp
# src/AMOEBA/pair_amoeba.cpp
# src/pair.h
2022-05-28 05:23:19 -04:00
5f811f852f
stop with detailed parser error message with incorrect potential tables
2022-05-28 04:45:52 -04:00
0b3efa4dd6
set masses from BOP potential files, update unit tests accordingly
2022-05-28 04:45:52 -04:00
d7c1e54538
address some more NOTE comments
2022-05-27 17:30:20 -06:00
d8f8a3a36a
Handle inconsistent J molecules in tip4p/gpu
2022-05-28 00:24:24 +03:00
57115f1769
reverted end identification to type comparison + added if statement for segment-segment mode
2022-05-27 17:35:50 +01:00
d37df9350c
added buckled flag as custom atom property to angle_mesocnt, used by pair_mesocnt to determine if substitute chain heuristic can be used
2022-05-27 15:13:27 +01:00
cfb3d6bdf8
simplify, remove inactive code, plug memory leaks
2022-05-27 07:48:00 -04:00
3ecb6bb54a
Update pair_3b_table.cpp
...
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
49a75d576e
Eliminated bad torsion forces when when sin(theta) is zero
2022-05-26 17:28:05 -06:00
f09e4c7583
remove check on box size from pair style bop
2022-05-26 16:56:43 -04:00
f0f6660050
join lines
2022-05-26 12:15:27 -04:00
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
dba9fdb1ef
Merge branch 'develop' into collected-small-changes
2022-05-26 06:37:24 -04:00
f6680861a0
BUGFIX: bad array length: initialize maximum number of neighbours with max_jnum=0
2022-05-25 17:27:12 +02:00
0a8b4c5142
Hotfix for triclinic calculations
2022-05-25 15:27:27 +02:00
ed0f53cfde
add citations to doc page, address more NOTE comments
2022-05-24 16:44:06 -06:00
43048811dd
Build dbidrj array.
2022-05-24 15:33:40 -06:00
59e0103430
Added EPSILON to subdomain check
2022-05-24 17:00:41 +02:00
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
cd8bef3b0b
enable and apply clang-format
2022-05-22 07:04:35 -04:00
9a973e67fa
enable and apply clang-format
2022-05-22 06:46:24 -04:00
b407b2f239
apply clang-format
2022-05-21 23:35:47 -04:00
93692ce308
Improved Windows and Visual Studio version detection
...
This now uses the CurrentBuild key to detect the Windows version and only falls back to product name, if that fails.
This is needed because Windows 11 reports itself as Windows 10 in the product name key.
2022-05-21 23:33:13 -04:00
18df50356e
Merge pull request #3273 from stanmoore1/kk_mem
...
Initial refactor of view allocation in Kokkos package
2022-05-20 16:34:28 -04:00
c3ce77bc8c
improve energy scaling sanity checks
2022-05-20 16:33:46 -04:00
2b001f9505
Fix subdomain check for triclinic
2022-05-20 13:21:55 -06:00
a43b24781c
Merge branch 'develop' into mliappy_unified
2022-05-20 11:26:54 -06:00
0b3c7514fa
Implement second interaction layer (ghost neighs)
2022-05-20 11:07:06 -06:00
2c5ce83d59
must set Output::next_dump_any to current step with rerun
2022-05-20 09:27:16 -04:00
08b1034d54
enable and apply clang-format
2022-05-20 07:12:25 -04:00
a16974ca48
enable and apply clang-format
2022-05-20 06:51:36 -04:00
814daf7f4f
fix cut-n-paste error
2022-05-20 01:06:09 -04:00
bfb126ec7c
make neighbor list searches optionally check for the request ID
2022-05-19 23:37:55 -04:00
872e4de6ab
Rolled back the Modine transpose
2022-05-19 23:21:15 +02:00
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
15eebd43b9
address some NOTE comments
2022-05-18 15:47:43 -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
