886ad8359e
use venv instead of virtualenv
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
e9051620a5
Cleanup
2022-05-28 00:39:07 +03:00
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
e91d1dba98
Merge pull request #3280 from athomps/reaxff-torsion-zero-sine
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Eliminated bad torsion forces for sin(theta) = 0
2022-05-27 12:11:46 -04:00
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
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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
49a75d576e
Eliminated bad torsion forces when when sin(theta) is zero
2022-05-26 17:28:05 -06:00
ab2b7a2c01
Merge pull request #3275 from akohlmey/collected-small-changes
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Collected small changes and fixes
2022-05-26 18:07:43 -04:00
f09e4c7583
remove check on box size from pair style bop
2022-05-26 16:56:43 -04:00
587999fabb
mention that MSM does not support shrink-wrap
2022-05-26 15:33:23 -04:00
f0f6660050
join lines
2022-05-26 12:15:27 -04:00
d9b560e70b
properly integrate into manual
2022-05-26 12:08:21 -04:00
2a7407aa38
programming style updates
2022-05-26 11:41:51 -04:00
48f477e4b4
Update pair_sw_3b_table.rst
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Small correction
2022-05-26 15:19:41 +02:00
e890e5718e
examples/PACKAGES/pair_3b_table: added example for new pair style 3b/table
2022-05-26 14:45:22 +02:00
b8dfb23ede
examples/PACKAGES/pair_sw_3b_table/README: corrections in the text
2022-05-26 14:32:12 +02:00
18c9960db0
examples/pair_sw_3b_table/README: minor correction
2022-05-26 14:25:24 +02:00
f9fbc7f94b
doc/src/pair_3b_table.rst: documentation for added pair style 3b/table
2022-05-26 14:17:36 +02:00
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
770454cb8b
examples/PACKAGES/pair_sw_3b_table: added example for new pair style sw/3b/table
2022-05-26 14:00:06 +02:00
0e114b1041
doc/src/pair_sw_3b_table.rst: documentation for added pair style sw/3b/table
2022-05-26 13:35:40 +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
2085c10002
update version of lib-pace to v.2021.10.25.fix2
2022-05-25 17:56:24 +02:00
f6680861a0
BUGFIX: bad array length: initialize maximum number of neighbours with max_jnum=0
2022-05-25 17:27:12 +02:00
7c2a548015
Merge pull request #3277 from erozic/feature-pylammps-verbose
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Verbose object-level option for PyLammps
2022-05-25 10:57:58 -04:00
0a8b4c5142
Hotfix for triclinic calculations
2022-05-25 15:27:27 +02:00
3ee209d031
update singularity definition for ubuntu22.04LTS
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This now has the changes required to include the openkim-api package
2022-05-25 06:35:08 -04:00
75c0287024
modify example input and output files
2022-05-24 16:59:27 -06:00
97eb6c195f
updated examples
2022-05-24 16:49:30 -06:00
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
c6c0b269ec
Merge pull request #3276 from shankar1729/develop
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Fixed TIP4P handling in PPPM slab correction.
2022-05-24 17:20:42 -04:00
59e0103430
Added EPSILON to subdomain check
2022-05-24 17:00:41 +02:00
1aaa9ca4ae
Added documentation for verbose option
2022-05-24 12:02:34 +02:00
b66702c285
Added verbose class option + removed empty output lines
2022-05-24 11:37:44 +02:00
43b57b8aa5
update unit test reference data
2022-05-23 20:14:10 -04:00
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
3662d998ee
fix typo + cut-n-paste error
2022-05-23 11:53:58 -04:00
bead819070
changes missing from the previous commit
2022-05-23 11:37:00 -04:00
b461a49eee
use _EXECUTABLE consistently instead of _BINARY
2022-05-23 11:14:17 -04:00
9f7833668a
whitespace
2022-05-22 18:15:10 -04:00
0069c4b562
update docs for automatic jpeg/png/zlib library download and build with CMake
2022-05-22 18:10:26 -04:00
46df8abe75
rename jpeg cmake file for consistency
2022-05-22 17:49:54 -04:00
3c3c1377c8
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2022-05-22 17:47:58 -04:00
