Diffusion lammps (master) History

lammps/examples
masterbdc117bf1089ea63dd18226…

Jul 28 2017

add reference outputs for QUIP/GAP example
7d0d701eaf09
·Axel Kohlmeyer on Jul 28 2017, 22:05.
update QUIP examples to closer match typical LAMMPS examples
85120842dd84
·Axel Kohlmeyer on Jul 28 2017, 21:20.

Jul 27 2017

Merge branch 'kim-install' into install-and-docs-reviewed
da7a5f55d3e4
·Axel Kohlmeyer on Jul 27 2017, 01:32.

Jul 24 2017

Merge pull request #595 from libAtoms/idces2quip
1ddace4dba51
·sjplimp / GitHub on Jul 24 2017, 16:55.

Jul 22 2017

Clarified some points in in.molecular example
1afab981b022
·Max Veit on Jul 22 2017, 15:40.
Update in.molecular
1af937e99d71
·Axel Kohlmeyer / GitHub on Jul 22 2017, 04:00.
Add a (contrived) molecular example for USER-QUIP
4e0a249e2779
·Max Veit on Jul 22 2017, 02:33.

Jul 21 2017

update readme for examples
b1b399d5c3dd
·Axel Kohlmeyer on Jul 21 2017, 21:06.

Jul 20 2017

update of Fortran-DFTB interface to be compatible with fix msst
59db5f6a1782
·Steve Plimpton on Jul 20 2017, 22:40.
Merge pull request #585 from akohlmey/make-py-manual-cleanup
3cd597e948fa
·sjplimp / GitHub on Jul 20 2017, 20:05.
remove references to Make.py and USER-CUDA
bdd2f3a6b2c7
·Axel Kohlmeyer on Jul 20 2017, 18:25.

Jul 18 2017

remove references to Make.py and USER-CUDA
49b4cf9a770c
·Axel Kohlmeyer on Jul 18 2017, 19:24.
Revert "use neighbor list exclusions instead of a zero cutoff"
d9186c8fde6d
·Axel Kohlmeyer on Jul 18 2017, 07:17.

Jul 15 2017

better Install.py script for KIM from Ryan Elliott
296e572e6998
·Steve Plimpton on Jul 15 2017, 00:25.

Jul 14 2017

use neighbor list exclusions instead of a zero cutoff
bbb4d63db980
·Axel Kohlmeyer on Jul 14 2017, 20:52.
move updated gauss_flow example to the correct folder
1c92eecea7fc
·Axel Kohlmeyer on Jul 14 2017, 20:01.
provide working examples for all four peridynamics models and reference outputs
14f1d646ad76
·Axel Kohlmeyer on Jul 14 2017, 19:46.
restore gaussian flow example that was lost. tweak input to make it usable for…
4d4c03a1e4f5
·Axel Kohlmeyer on Jul 14 2017, 18:33.

Jul 13 2017

Merge pull request #563 from akohlmey/airebo-example
9988030409f9
·sjplimp / GitHub on Jul 13 2017, 21:12.
Merge pull request #570 from akohlmey/collected-small-changes
a3a0c9b144c5
·sjplimp / GitHub on Jul 13 2017, 19:26.
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
e58bcd8b4aa4
·sjplimp / GitHub on Jul 13 2017, 19:23.
Merge pull request #560 from aershadinia/master
d3a45f6d5057
·sjplimp / GitHub on Jul 13 2017, 19:22.

Jul 12 2017

remove absolutely last reference to xmovie
ddc96213255a
·Axel Kohlmeyer on Jul 12 2017, 00:30.

Jul 10 2017

disallow MC moves with fix rigid and fix shake active. update examples and add…
92395e9bb412
·Axel Kohlmeyer on Jul 10 2017, 23:19.

Jul 6 2017

make example input / output conform with LAMMPS conventions (no dump files, no…
7193fffe0d1c
·Axel Kohlmeyer on Jul 6 2017, 22:08.
some edits to make examples more illustrative.
47649ff50f3a
·Abdo on Jul 6 2017, 08:35.

Jul 5 2017

add polyethylene airebo example for future reference
fa469ae1d0b2
·Axel Kohlmeyer on Jul 5 2017, 23:44.
adjust EES wall input example to print out some thermodynamic info that can be…
d451dbb1a079
·Axel Kohlmeyer on Jul 5 2017, 19:54.
Examples moved
8e279d4ec84e
·Abdo on Jul 5 2017, 16:16.

Jul 3 2017

3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
f670dba3d019
·Steve Plimpton on Jul 3 2017, 22:24.
Merge pull request #524 from martok/package-meamc
6fc0a94e8783
·sjplimp / GitHub on Jul 3 2017, 20:30.
correct example inputs for recent changes to create_bonds command
db73eca29f59
·Axel Kohlmeyer on Jul 3 2017, 17:43.

Jun 30 2017

update or create example outputs for meam and meam/c
1fff30af90e7
·Axel Kohlmeyer on Jun 30 2017, 21:30.

Jun 22 2017

update examples for fix filter/corotate to comply with new CHARMM restrictions
b0ddabbcde94
·Axel Kohlmeyer on Jun 22 2017, 06:19.

Jun 20 2017

Merge branch 'master' into package-meamc
72a1364d854f
·Axel Kohlmeyer / GitHub on Jun 20 2017, 19:21.
minor changes to NEB doc pages and examples
d2610d9e7c0d
·Steve Plimpton on Jun 20 2017, 16:19.

Jun 19 2017

modified the documentation, first and last freeend can have different spring…
8988b692a392
·Emile Maras on Jun 19 2017, 16:30.

Jun 17 2017

USER-INTEL upgrade from M Brown
9b9f6d6fe2f4
·Steve Plimpton on Jun 17 2017, 00:56.

Jun 15 2017

Merge pull request #531 from ohenrich/user-cgdna
1a29048940e9
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #527 from dstelter92/master
0a6b3f87901c
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #525 from akohlmey/user-tally-refactor
a4bc233d8631
·sjplimp / GitHub on Jun 15 2017, 16:51.
Merge pull request #511 from akohlmey/add-compute-cnp
9a7207e34cb4
·sjplimp / GitHub on Jun 15 2017, 16:38.
Merge pull request #490 from EmileMaras/NEB-Change
34cfc7bd514b
·sjplimp / GitHub on Jun 15 2017, 16:23.
Corrected minor bug in utility script
c98bb7fa5f2a
·Oliver Henrich on Jun 15 2017, 13:57.
Changed affiliation
77ca68a2b4da
·Oliver Henrich on Jun 15 2017, 13:52.

Jun 14 2017

updated thermo_modify in example
e7634a44f442
·dstelter92 on Jun 14 2017, 19:11.
removed unneeded .gitignore
3214d639aa2e
·dstelter92 on Jun 14 2017, 18:26.
Added compute_scalar to fix_grem for easier output managment, updated example…
0ad66ecb89dc
·dstelter92 on Jun 14 2017, 18:18.

Jun 13 2017

update USER-TALLY examples
7a05d87f7c47
·Axel Kohlmeyer on Jun 13 2017, 04:20.

Jun 11 2017

Create package USER-MEAMC
bab292b551ba
·Sebastian Hütter on Jun 11 2017, 11:29.

Jun 2 2017

made the command options more lammps standard style
e03cc994673e
·Emile Maras on Jun 2 2017, 23:42.

May 31 2017

add example input for compute cnp/atom
2b3c124e61d7
·Axel Kohlmeyer on May 31 2017, 06:43.

May 30 2017

SNAP changes by Aidan
22fdb1fc1407
·Steve Plimpton on May 30 2017, 18:21.

May 29 2017

removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus…
c904cfb8bc5f
·Emile Maras on May 29 2017, 15:49.
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus…
32c87f313180
·Emile Maras on May 29 2017, 14:00.

May 22 2017

change example inputs to be backward compatible
8bc829c7f19e
·Axel Kohlmeyer on May 22 2017, 20:40.

May 19 2017

correct input examples affected by the Pair::settings() bugfix
654e09e999b8
·Axel Kohlmeyer on May 19 2017, 00:34.

May 18 2017

Merge pull request #482 from akohlmey/add-pair-python
6ac9b7a1b070
·sjplimp / GitHub on May 18 2017, 19:15.
update example outputs
0208fe9996be
·Axel Kohlmeyer on May 18 2017, 06:46.
add readme file to discuss various python pair style usage examples
8d46aa605606
·Axel Kohlmeyer on May 18 2017, 06:31.
new long-rance example with using hybrid/overlay and table only for lj part
09f3b687f7d7
·Axel Kohlmeyer on May 18 2017, 06:31.
make hybrid example use half the atoms with python, half with lj/cut
436d3fd76188
·Axel Kohlmeyer on May 18 2017, 06:30.
change coulomb example to use cutoff coulomb
9833f38499a0
·Axel Kohlmeyer on May 18 2017, 06:30.
a bunch refactoring changes in the python pair style and the examples
67962b15fc07
·Axel Kohlmeyer on May 18 2017, 02:55.
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

import multi-element compatible pair style edip as edip/multi
35e92733e9da
·Axel Kohlmeyer on May 16 2017, 23:40.
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.

lammps/examplesmasterbdc117bf1089ea63dd18226…

Jul 28 2017

Jul 27 2017

Jul 24 2017

Jul 22 2017

Jul 21 2017

Jul 20 2017

Jul 18 2017

Jul 15 2017

Jul 14 2017

Jul 13 2017

Jul 12 2017

Jul 10 2017

Jul 6 2017

Jul 5 2017

Jul 3 2017

Jun 30 2017

Jun 22 2017

Jun 20 2017

Jun 19 2017

Jun 17 2017

Jun 15 2017

Jun 14 2017

Jun 13 2017

Jun 11 2017

Jun 2 2017

May 31 2017

May 30 2017

May 29 2017

May 22 2017

May 19 2017

May 18 2017

May 17 2017

May 16 2017

May 15 2017

May 12 2017

May 11 2017

May 9 2017

May 6 2017

May 4 2017

Apr 27 2017

Apr 13 2017

Apr 12 2017

Apr 11 2017

Mar 28 2017

Mar 24 2017

Mar 23 2017

lammps/examples
masterbdc117bf1089ea63dd18226…