3b2c0871cc
add and use Neighbor::modify_params() convenience function
2021-04-13 14:53:03 -04:00
0bde6c82a3
remove newton bond off check again
2021-03-31 14:40:54 -04:00
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
e22f9c4768
newton bond off does not work with atom style template currently
2021-03-30 16:48:51 -04:00
b9bc226e39
save style names alongside the classes when using read_data nocoeff
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this fixes #2673
2021-03-19 10:06:02 -04:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
f614aa401e
build_one() update parent skiplist
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if an occasional skip list has an occasional parent list, the parent list must be built when the skip list is built. This patch ensures that behavior. (Otherwise, build_one(foo) returns an empty skip list with no warnings or errors.)
2020-12-16 15:42:10 +10:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
429cc0cacf
add missing updates for symbolic constants in Atom class
2020-09-16 23:19:10 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
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Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
c7c4297cfc
update include handling for commands
2020-09-03 00:51:58 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
0008c0eca3
need to setup bins again if binning style has be reset
2020-07-19 12:12:20 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
edfb4076ff
remove dead code and unused variables
2020-06-30 16:32:30 -04:00
d4c7455197
reduce output precision
2020-06-30 13:49:50 -04:00
05f310ef35
move misplaced neighbor list print log out output call
2020-06-26 14:04:32 -04:00
f2a4d12f7e
more output simplification with fmtlib, std::string, and utils::logmesg()
2020-06-25 23:48:17 -04:00
eb80fd3031
Add method to copy Kokkos neighbor list to CPU list
2020-02-26 14:26:46 -07:00
ccd395fdd8
remove dead code
2020-01-29 14:34:03 -05:00
78d5bc3d12
Merge branch 'master' into library_interface_update
2019-11-12 15:17:32 -05:00
2bbf52073f
Merge pull request #1759 from akohlmey/hybrid-exclusion-bugfix
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Consistent exclusion settings with multiple kspace-like sub-styles in pair hybrid
2019-11-06 06:24:35 -05:00
ae4764e614
address pair match issue with multiple hybrid substyles in exclusion settings
2019-11-05 11:03:25 -05:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
26427cc4cb
Fixed error in neighbor distance check for box dimensions
2019-10-01 11:40:21 -06:00
69854eab42
Expose Neighbor lists via library interface
2019-09-12 13:46:05 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
61e9dc4c8d
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp()
2019-06-07 07:14:57 -04:00
b51d06b3ea
Change default binsize for Kokkos if running on GPUs
2019-03-12 15:33:28 -06:00
fbc1c1cfdd
replace fixed buffer sprintf() with straight fprintf()
2018-09-06 09:57:10 -04:00
ca04e8f31c
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
994fd2af0e
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
6e3acce3be
Relax restriction in neighbor.cpp
2018-01-12 15:44:11 -07:00
0966e14e73
more changes to rRESPA neighbor lists
2017-10-17 17:33:01 -06:00
01051e4cb1
refactoring of neighbor history
2017-10-10 16:53:51 -06:00
736e063971
Merge branch 'master' ( 21893539cb Aug 25) into USER-DPD_kokkos_merge
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Resolved conflicts in src/KOKKOS/npair_kokkos.cpp
2017-08-28 14:46:50 -05:00
81ba181349
tweak an eq in USER-MESO, also allow neigh to be built w/out styles
2017-08-25 17:04:36 -06:00
bc446bb8b0
Merge branch 'master' into USER-DPD_kokkos_testing
2017-07-25 12:12:30 -06:00
c083d5d6f3
fix memory leak in list of neighbor list requests
2017-07-18 00:18:03 -04:00
