Diffusion lammps (master) History

lammps/examples
master1d48f287f00acc5bbf6d922…

May 18 2017

add partial documentation for pair style python
1d48f287f00a
·Axel Kohlmeyer on May 18 2017, 01:05.

May 17 2017

adding Pair::single() support to python pair style and examples
43efe9e417ee
·Axel Kohlmeyer on May 17 2017, 23:20.
update log files in python pair style example
a34c935e207b
·Axel Kohlmeyer on May 17 2017, 14:00.
update log files for pair style python examples
13e16dc3f14a
·Axel Kohlmeyer on May 17 2017, 13:52.
simplify class names in pair style python examples. add SPC/E water example
96f0a82aa5ad
·Axel Kohlmeyer on May 17 2017, 13:48.
Change how a Python pair style is loaded
7caf6cf459d3
·Richard Berger on May 17 2017, 05:29.

May 16 2017

Minor coefficient lookup improvement
14f3deed6b83
·Richard Berger on May 16 2017, 00:43.

May 15 2017

Use in syntax for key lookup for Python 3 compatibility
93cc6f4a5def
·Richard Berger on May 15 2017, 23:34.
provide reference output for python pair style inputs
6a1f7e61f2af
·Axel Kohlmeyer on May 15 2017, 06:25.
some example input file tweaks
df55a90ef666
·Axel Kohlmeyer on May 15 2017, 06:22.
completed lj parameter set and compute functions for melt example
f484ab6dfb9c
·Axel Kohlmeyer on May 15 2017, 06:14.
make melt input consistent with melt example again
86283c6309ad
·Axel Kohlmeyer on May 15 2017, 06:13.
first few pieces of pair style python
34cc3946b8d9
·Axel Kohlmeyer on May 15 2017, 00:29.

May 12 2017

Merge pull request #478 from akohlmey/add-python-source-cmd
06c151421c4f
·sjplimp / GitHub on May 12 2017, 21:28.
Allow fix python to only execute every N steps
c4d0f0709331
·Richard Berger on May 12 2017, 06:29.
Implement fix python mentioned in issue #454
110bb79b14cc
·Richard Berger on May 12 2017, 05:50.

May 11 2017

rename some USER/misc dirs
7c3b8e014c7b
·Steve Plimpton on May 11 2017, 18:15.
Merge pull request #474 from rbberger/dump_vtk_fixes
d7f54464c628
·sjplimp / GitHub on May 11 2017, 17:25.
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
deff6ffaac3b
·sjplimp / GitHub on May 11 2017, 17:22.
Added two examples of using the VTK dump style
4ecf876a6453
·Richard Berger on May 11 2017, 01:52.

May 9 2017

add a couple of simple example single/multi-elment inputs for meam/spline pair…
d0da0639f02b
·Axel Kohlmeyer on May 9 2017, 21:51.

May 6 2017

Merge remote-tracking branch 'upstream/master' into python_refactoring
f8af7edf927b
·Richard Berger on May 6 2017, 22:00.

May 4 2017

new Section package and start doc pages and build scripts
addd87c0f7a4
·Steve Plimpton on May 4 2017, 19:22.

Apr 27 2017

rename examples folder for USER-CGSDK package
949d61e01eda
·Axel Kohlmeyer on Apr 27 2017, 01:26.

Apr 13 2017

patch 13Apr17
2f32fb7f8bda
·Steve Plimpton on Apr 13 2017, 19:19.

Apr 12 2017

Add Python 3 compatibility to PYTHON package
9a027a01daf8
·Richard Berger on Apr 12 2017, 02:24.

Apr 11 2017

patch 11Apr17
4da8c1c4e2be
·Steve Plimpton on Apr 11 2017, 17:00.

Mar 28 2017

Merge pull request #437 from ohenrich/user-cgdna
9f6e126a2f2e
·sjplimp / GitHub on Mar 28 2017, 20:52.
fix gcmc units change for chemical potential
111d350a223f
·Steve Plimpton on Mar 28 2017, 20:34.
Update to oxDNA2
604afebf6fef
·Oliver Henrich on Mar 28 2017, 19:22.
Upgrade to oxDNA2
8afed61db1c8
·Oliver Henrich on Mar 28 2017, 19:16.

Mar 24 2017

new CHARMM pair styles with force swithing/shifting
394e9b42b06a
·Steve Plimpton on Mar 24 2017, 20:53.
Merge pull request #417 from tonnamb/add-pair-zhou
277b93cb8956
·sjplimp / GitHub on Mar 24 2017, 16:41.

Mar 23 2017

fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
44841f689127
·Steve Plimpton on Mar 23 2017, 22:31.
include citation for reference paper into pair style momb
568b67eee9cb
·Axel Kohlmeyer on Mar 23 2017, 17:00.
make pair style momb example follow LAMMPS conventions more closely
865b41e2014e
·Axel Kohlmeyer on Mar 23 2017, 16:50.
add example log file generated from 17Nov16 version of lammps, make minimize…
02e65900e6ef
·Tonnam Balankura on Mar 23 2017, 16:03.
rename zhou to momb in examples
1075be7eca96
·Tonnam Balankura on Mar 23 2017, 15:18.

Mar 22 2017

Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
43f27250b5a5
·Axel Kohlmeyer on Mar 22 2017, 19:05.
Verified oxDNA with modified nucleotide layout
743508437575
·Oliver Henrich on Mar 22 2017, 16:59.

Mar 20 2017

re-ran example with fixed exchanges
5c39dfd74089
·dstelter92 on Mar 20 2017, 14:22.

Mar 19 2017

add examples for pair_zhou
d04ea8653dea
·Tonnam Balankura on Mar 19 2017, 02:21.

Mar 16 2017

simplify and shorten examples for fix filter/corotate and combine into a single…
bed288339e74
·Axel Kohlmeyer on Mar 16 2017, 20:02.

Mar 15 2017

Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull…
0d8f74f0c52e
·Axel Kohlmeyer on Mar 15 2017, 23:54.
Added fix filter/corotate.
c3ce3747e049
·lukin17 on Mar 15 2017, 11:34.

Mar 14 2017

Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
7a75cd111c3d
·Oliver Henrich on Mar 14 2017, 12:39.
Updated documentation and simple setup tool
23b828793333
·Oliver Henrich on Mar 14 2017, 12:36.

Mar 7 2017

Merge pull request #399 from rbberger/docs_spelling_fixes
920641bbffbc
·sjplimp / GitHub on Mar 7 2017, 17:47.
Merge pull request #394 from jaapkroe/kolmogorov-crespi
4af6557568e7
·sjplimp / GitHub on Mar 7 2017, 17:46.
Merge pull request #389 from akohlmey/update-agni-potential
0798885bdb2a
·sjplimp / GitHub on Mar 7 2017, 17:35.
new neigh_modify exclude option, other SNAP changes
efaa4c67109f
·Steve Plimpton on Mar 7 2017, 17:31.
Fix more typos in examples
d6800405a518
·Richard Berger on Mar 7 2017, 06:57.

Mar 6 2017

Convert USER/lb/polymer files to UNIX line endings and remove trailing…
17486a9319f8
·Richard Berger on Mar 6 2017, 03:16.
Fix typos in examples folder
778a79b8eef7
·Richard Berger on Mar 6 2017, 03:10.

Feb 28 2017

Added Kolmogorov-Crespi potential
a1b40b902d3e
·Jaap Kroes on Feb 28 2017, 14:59.

Feb 24 2017

remove outdated log files, too.
9999f363a1f8
·Axel Kohlmeyer on Feb 24 2017, 21:34.
update AGNI potential for Al, reference runs and output and citation
a18b4ef4b0cf
·Axel Kohlmeyer on Feb 24 2017, 21:33.

Feb 21 2017

Merge pull request #380 from hheenen/core_shell_documentation
429264a12bac
·sjplimp / GitHub on Feb 21 2017, 23:50.
new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Feb 14 2017

update names in example, too
48070011d9b7
·Axel Kohlmeyer / GitHub on Feb 14 2017, 13:42.
updated documentation and examples for coreshell
6b923476b96c
·Hendrik Heenen on Feb 14 2017, 13:14.

Feb 10 2017

added molecule option to compute group/group command
0068ef56168f
·Steve Plimpton on Feb 10 2017, 17:25.

Jan 18 2017

Merge pull request #337 from ohenrich/user-cgdna
3af4b3c28c8b
·sjplimp / GitHub on Jan 18 2017, 19:31.

Jan 17 2017

Merge pull request #339 from akohlmey/fixes-for-srp-example
c52a26382f89
·sjplimp / GitHub on Jan 17 2017, 17:36.
Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements
973bef4d4527
·sjplimp / GitHub on Jan 17 2017, 17:11.
Merge pull request #331 from timattox/USER-DPD_fix_example_typo
1b9e50c8cbaa
·sjplimp / GitHub on Jan 17 2017, 17:08.
fix spring doc page update
5cd856c97f97
·Steve Plimpton on Jan 17 2017, 17:02.

Jan 16 2017

rather than adjusting the communication cutoff, we just print out the minimum…
0a2b78acb877
·Axel Kohlmeyer on Jan 16 2017, 21:47.

Jan 14 2017

update USER-CGDNA examples to follow LAMMPS style
8360e70f4ebd
·Axel Kohlmeyer on Jan 14 2017, 00:56.

Jan 13 2017

Added source code and documentation for USER-CGDNA
96259ea2d2bd
·Oliver Henrich on Jan 13 2017, 14:36.

Jan 10 2017

adapt example inputs for TAD and PRD to the change in compute coord/atom
622d9268491d
·Axel Kohlmeyer on Jan 10 2017, 19:41.
USER-DPD: fix a typo in the DPD-H example input; update reference output.
d06688bb9170
·Tim Mattox on Jan 10 2017, 18:11.

Jan 9 2017

add fix mscg command, example, lib
c31f1e9f2252
·Steve Plimpton on Jan 9 2017, 21:36.

Dec 22 2016

USER-DPD: update example input and output (see commits 3faa57 and eff7238)
c301d70333a9
·Tim Mattox on Dec 22 2016, 23:32.
USER-DPD: update reference output to reflect changes from commit eff7238
ba96fcc15a3f
·Tim Mattox on Dec 22 2016, 22:21.

Nov 22 2016

Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into…
647c6f00ce2b
·Axel Kohlmeyer on Nov 22 2016, 20:51.
small typo and changes
237307eda238
·dstelter92 on Nov 22 2016, 18:16.
bugfix when parsing mpirun
d58dd4f15989
·dstelter92 on Nov 22 2016, 18:13.
added readme for grem examples
ae70f1090f18
·dstelter92 on Nov 22 2016, 18:05.
Merge pull request #286 from akohlmey/small-fixes-and-updates
ff0441ac164e
·sjplimp / GitHub on Nov 22 2016, 16:49.

Nov 21 2016

modified temper_grem name to fit conventions, re-ran example to match
dab232c542c1
·dstelter92 on Nov 21 2016, 18:02.

Nov 18 2016

Merge branch 'master' into grem-feature
2862c2081501
·Axel Kohlmeyer on Nov 18 2016, 20:51.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
78e018829fd2
·Axel Kohlmeyer on Nov 18 2016, 20:48.
synchronize USER-SMD examples with code
635f3ce128ec
·Axel Kohlmeyer on Nov 18 2016, 14:09.

Nov 17 2016

revised temper_grem example, better file management
2a026c9ad8ea
·dstelter92 on Nov 17 2016, 18:53.
modified temper_grem example with more exchanges
4a3091f844ef
·dstelter92 on Nov 17 2016, 17:24.
Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
Merge pull request #276 from akohlmey/doc-updates
073e8a052485
·sjplimp / GitHub on Nov 17 2016, 17:02.
Merge pull request #271 from akohlmey/tersoff-modc
2535e44991a2
·sjplimp / GitHub on Nov 17 2016, 17:00.
Merge pull request #47 from dstelter92/grem-feature
4e62e58d291d
·Axel Kohlmeyer / GitHub on Nov 17 2016, 16:04.
Re-run example with debug off
5ac2d9532ed6
·dstelter92 on Nov 17 2016, 15:43.
turned off dev mode by default in temper_grem
19ac9d295995
·dstelter92 on Nov 17 2016, 15:31.
shorter example
9f313aac75f9
·dstelter92 on Nov 17 2016, 02:43.
file cleanup
0102c5dadc3b
·dstelter92 on Nov 17 2016, 02:38.
added internal tempering in grem with example
07e46b797a29
·dstelter92 on Nov 17 2016, 02:27.

Nov 16 2016

provide fix grem example input for nvt and npt
2e7fd513d4f9
·Axel Kohlmeyer on Nov 16 2016, 22:42.
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem…
82364d10e335
·Axel Kohlmeyer on Nov 16 2016, 22:11.
simplify multi-replica run by passing per-replica parameters as variables on…
683f514fac6a
·Axel Kohlmeyer on Nov 16 2016, 20:22.

Nov 14 2016

fix_modify is not longer needed
1c68e42ecc02
·Axel Kohlmeyer on Nov 14 2016, 19:43.
add multi-replica example for gREM
5f94b318062b
·Axel Kohlmeyer on Nov 14 2016, 16:12.

lammps/examplesmaster1d48f287f00acc5bbf6d922…

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lammps/examples
master1d48f287f00acc5bbf6d922…