8a2cf5ce8e
reformatting and use citeme class
2017-10-03 11:13:10 +02:00
8f79f5ddb9
add the LAMMPS copyright
2017-10-03 10:59:46 +02:00
40ae6f215b
add the usual LAMMPS copyright
2017-10-03 10:58:21 +02:00
285a123c90
Update fix_rhok.cpp
2017-09-28 18:42:15 +02:00
0f52dd7c5f
Update fix_rhok.h
2017-09-28 18:41:06 +02:00
67e48264d9
Update fix_rhok.cpp
2017-09-28 16:02:20 +02:00
4e1eeca869
Update fix_rhok.cpp
2017-09-28 16:02:00 +02:00
2fda041972
Update fix_rhok.cpp
2017-09-28 16:00:16 +02:00
88a882b457
Added reference to fix rhok implimentation
2017-09-25 18:59:23 +02:00
4beccf508f
Move fix to USER-MISH
2017-09-25 18:35:53 +02:00
99e5dc7104
add support for fix_modify virial yes to fix smd
2017-09-15 01:21:16 -04:00
c80203cb01
Merge pull request #641 from lammps/doc-tweak
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small update to docs for new commands
2017-09-06 08:52:51 -06:00
dec1d7b2dc
re-indent so that gcc no longer complains about inconsistent indentation
2017-09-05 16:41:19 -04:00
397bc225b2
add temper/npt to src/USER-MISC/README
2017-08-31 14:56:43 -04:00
eba4be18c2
adapt formatting and naming conventions to fully match LAMMPS style. allow rigid and accelerated integrators.
2017-08-31 14:48:30 -04:00
d0efd3a422
Add files via upload
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Updated command to temper/npt instead of temper_npt
2017-08-28 14:48:00 -04:00
00474ab09d
handle one more case where allowing shifted potential with cutoff 0.0 would create NaNs
2017-07-21 10:30:11 -04:00
4ec07422f0
avoid division by zero when using cutoff 0.0 with pair_modify shift yes
2017-07-14 23:33:00 -04:00
d3a45f6d50
Merge pull request #560 from aershadinia/master
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EES wall potential
2017-07-13 11:22:47 -06:00
6eddc1a2ee
coding style and whitespace cleanup to match LAMMPS style
2017-07-05 12:33:41 -04:00
9fa4588eb7
fixed a typo
2017-07-05 23:46:48 +09:00
8e279d4ec8
Examples moved
2017-07-05 23:16:42 +09:00
ffa906de6f
add C++ format identifiers to .h files
2017-06-20 16:18:34 -04:00
cccf72a21d
make certain class member list is initialized to NULL before assigned to a neighbor list
2017-06-20 16:09:11 -04:00
9aa450b832
Merge pull request #528 from akohlmey/no_static_in_ring_comm
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Refactor ring communication to no longer require static class variables
2017-06-15 11:13:07 -06:00
d3c90f3c14
Merge pull request #510 from akohlmey/collected-small-changes
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Collected small changes
2017-06-15 11:12:14 -06:00
0a6b3f8790
Merge pull request #527 from dstelter92/master
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Added compute_scalar to fix_grem
2017-06-15 08:54:22 -06:00
fcc387f232
change ring communication API to no longer require a static variable pointing to 'this' of the caller
2017-06-14 17:01:06 -04:00
0ad66ecb89
Added compute_scalar to fix_grem for easier output managment, updated example to show use
2017-06-14 12:18:22 -04:00
8f18c284d3
add crude check to print warning when using compute cnp/atom on multi-type system
2017-06-10 17:08:07 -04:00
06915162b0
whitespace cleanup
2017-06-10 16:56:54 -04:00
a849f35dcd
adjust compute cnp/atom to match the documentation. need to skip atoms not in compute group.
2017-06-10 16:55:42 -04:00
a2edef7c9c
local variable fp in pair style eam/cd was shadowing class member. renamed local variable to fptr
2017-06-07 00:23:53 -04:00
1f9504c546
some more bookkeeping updates triggered by the lj/sf style removal
2017-06-06 17:31:45 -04:00
5cb56796a2
alias pair style lj/sf to lj/smooth/linear and remove/update related files
2017-06-06 17:26:06 -04:00
85e917ae52
integrate compute cnp/atom contributed by Paulo Branicio (USC)
2017-05-31 00:38:44 -04:00
b28ecd44c2
update docs before patch release
2017-05-18 13:14:47 -06:00
cb3344a337
Merge pull request #489 from akohlmey/thread-safe-biasing
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port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-18 09:15:07 -06:00
5d38cbbce9
Merge pull request #487 from akohlmey/pair_edip_multi_element
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Import multi-element compatible pair style edip as edip/multi
2017-05-18 09:13:30 -06:00
30babd8157
Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
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Bugfix for correct resetting of previously set cutoffs to various Pair::settings() functions
2017-05-18 09:12:47 -06:00
aa09f45b7e
Merge pull request #484 from akohlmey/add-gao-weber-styles
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Add Gao-Weber manybody styles
2017-05-18 09:10:03 -06:00
4b1914aa1f
update citations for multi-element edip potential
2017-05-18 01:07:52 -04:00
278b9f7fba
move pair gw and gw/zbl to USER-MISC package
2017-05-17 14:59:46 -04:00
d2810f9f83
port thread-safe temperature biasing from LAMMPS-ICMS
2017-05-16 18:15:13 -04:00
35e92733e9
import multi-element compatible pair style edip as edip/multi
2017-05-16 17:40:59 -04:00
51fc386e72
correct the inner loop range for resetting cutoffs when redefining a pair style
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this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
2017-05-16 00:26:18 -04:00
6aa0250bc5
corrections to pair style morse/smooth/linear contributed by David R. Heine
2017-05-12 23:40:24 -04:00
deff6ffaac
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
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Meam spline multicomponent
2017-05-11 09:22:25 -06:00
390ceb1475
whitespace cleanup
2017-05-09 15:49:37 -04:00
6c5edf6c70
performance improvement through avoiding function call and dereference overhead
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- make i_to_potl() and ij_to_potl() functions inline and const
- don't dereference inside the functions, but cache, if possible in external variables
=> up to 15% speedup.
2017-05-09 15:38:10 -04:00
