b37664b44e
squash bug in fix srp that was incorrectly comparing cutoffs for triclinic cells
2018-03-28 10:57:13 -04:00
318877ada3
Merge pull request #839 from oywg11/master
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New registry dependent interlayer potential in LAMMPS
2018-03-23 13:38:48 -06:00
78e09e1854
refine the code and documentation
2018-03-23 13:26:40 +03:00
8de7c449fc
refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples.
2018-03-22 19:31:41 -04:00
e9ac8ba01e
cleanup embedded or trailing tabs
2018-03-16 13:21:54 -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
94a923191a
more whitespace cleanup
2018-03-15 22:02:02 -04:00
375cf6124f
Finally updated the github tutorial
2018-03-13 17:27:23 +02:00
070e85b44b
add restartinfo=0 to manbody file it was missing from
2018-03-06 12:45:40 -07:00
523978b4c7
dead code and uninitialized variables detected by clang
2018-02-23 12:04:15 +01:00
77efd3dfb3
Merge pull request #813 from akohlmey/correct-neighbor-build
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Make default argument for virtual method Neighbor::build() explicit
2018-02-22 08:48:06 -07:00
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
cf3887c5e0
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
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argument for Integrate::setup() made explicit
2018-02-22 07:53:58 -05:00
b49806d36a
correct the logic for checking if fix is right
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previously had incorrect logic for checking if fix is acceptable
2018-02-07 16:35:49 -05:00
17d98d0915
make checking for tersoff parameters consistent across all implementations
2018-01-30 04:53:57 -05:00
5647522906
various small cosmetic adjustments to increase conformance with LAMMPS programming conventions
2017-11-28 12:34:23 -05:00
5770a20e2c
added ExTeP to USER-MISC
2017-11-27 21:16:51 +01:00
281b1dc375
small updates to recently added docs and rename of an example dir
2017-10-18 14:56:47 -06:00
35f2cfa0bf
Merge pull request #669 from urpedersen/master
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fix rhok - biasing long-range order
2017-10-18 13:31:15 -06:00
251f28049a
make fix rhok more similar to other LAMMPS sources
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- re-indent to 2 blanks
- white space cleanup
- use force->numeric() and force->inumeric() instead of atof() and atoi()
- include system headers before local LAMMPS headers
2017-10-03 10:10:38 -04:00
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
78a486c0fd
Authorize hybrid/overlay for fix srp
2017-09-25 16:18:08 +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
