a34c935e20
update log files in python pair style example
2017-05-17 08:00:21 -04:00
13e16dc3f1
update log files for pair style python examples
2017-05-17 07:52:13 -04:00
96f0a82aa5
simplify class names in pair style python examples. add SPC/E water example
2017-05-17 07:48:15 -04:00
7caf6cf459
Change how a Python pair style is loaded
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Implements a class loader which takes a fully qualified Python class
name, loads the module and creates an object instance.
To add flexibility, the current working directory and the
directory specified by the LAMMPS_POTENTIALS environment variable are
added to the module search path.
2017-05-16 23:29:48 -04:00
35e92733e9
import multi-element compatible pair style edip as edip/multi
2017-05-16 17:40:59 -04:00
14f3deed6b
Minor coefficient lookup improvement
2017-05-15 18:43:46 -04:00
93cc6f4a5d
Use in syntax for key lookup for Python 3 compatibility
2017-05-15 17:34:48 -04:00
6a1f7e61f2
provide reference output for python pair style inputs
2017-05-15 00:25:11 -04:00
df55a90ef6
some example input file tweaks
2017-05-15 00:22:03 -04:00
f484ab6dfb
completed lj parameter set and compute functions for melt example
2017-05-15 00:14:36 -04:00
86283c6309
make melt input consistent with melt example again
2017-05-15 00:13:32 -04:00
34cc3946b8
first few pieces of pair style python
2017-05-14 18:29:06 -04:00
06c151421c
Merge pull request #478 from akohlmey/add-python-source-cmd
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Add python support features
2017-05-12 13:28:20 -06:00
c4d0f07093
Allow fix python to only execute every N steps
2017-05-12 00:29:58 -04:00
110bb79b14
Implement fix python mentioned in issue #454
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Allows to call a python function at defined points in the integration loop
2017-05-11 23:50:30 -04:00
7c3b8e014c
rename some USER/misc dirs
2017-05-11 10:15:28 -06:00
d7f54464c6
Merge pull request #474 from rbberger/dump_vtk_fixes
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Various dump vtk fixes
2017-05-11 09:25:42 -06:00
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
4ecf876a64
Added two examples of using the VTK dump style
2017-05-10 19:52:00 -04:00
d0da0639f0
add a couple of simple example single/multi-elment inputs for meam/spline pair styles
2017-05-09 15:51:59 -04:00
f8af7edf92
Merge remote-tracking branch 'upstream/master' into python_refactoring
2017-05-06 16:00:22 -04:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
949d61e01e
rename examples folder for USER-CGSDK package
2017-04-26 19:26:27 -04:00
2f32fb7f8b
patch 13Apr17
2017-04-13 11:19:48 -06:00
9a027a01da
Add Python 3 compatibility to PYTHON package
2017-04-11 20:24:42 -04:00
4da8c1c4e2
patch 11Apr17
2017-04-11 09:00:37 -06:00
9f6e126a2f
Merge pull request #437 from ohenrich/user-cgdna
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User cgdna
2017-03-28 12:52:26 -06:00
111d350a22
fix gcmc units change for chemical potential
2017-03-28 12:34:46 -06:00
604afebf6f
Update to oxDNA2
2017-03-28 18:22:02 +01:00
8afed61db1
Upgrade to oxDNA2
2017-03-28 18:16:36 +01:00
394e9b42b0
new CHARMM pair styles with force swithing/shifting
2017-03-24 13:53:07 -06:00
277b93cb89
Merge pull request #417 from tonnamb/add-pair-zhou
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add new pair potential for metal-organic interactions - pair style momb
2017-03-24 09:41:30 -06:00
44841f6891
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
2017-03-23 15:31:27 -06:00
568b67eee9
include citation for reference paper into pair style momb
2017-03-23 12:00:53 -04:00
865b41e201
make pair style momb example follow LAMMPS conventions more closely
2017-03-23 11:50:10 -04:00
02e65900e6
add example log file generated from 17Nov16 version of lammps, make minimize and run short in system.in
2017-03-23 11:03:00 -04:00
1075be7eca
rename zhou to momb in examples
2017-03-23 10:18:15 -04:00
43f27250b5
Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417
2017-03-22 14:05:16 -04:00
7435084375
Verified oxDNA with modified nucleotide layout
2017-03-22 15:59:10 +00:00
5c39dfd740
re-ran example with fixed exchanges
2017-03-20 09:22:09 -04:00
d04ea8653d
add examples for pair_zhou
2017-03-18 21:21:25 -04:00
bed288339e
simplify and shorten examples for fix filter/corotate and combine into a single folder
2017-03-16 15:02:50 -04:00
8f37285b05
UPLOAD examples
2017-03-16 21:12:10 +09:00
ef72145540
Readme for examples
2017-03-16 21:10:41 +09:00
0d8f74f0c5
Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull-416
2017-03-15 18:54:41 -04:00
c3ce3747e0
Added fix filter/corotate.
2017-03-15 11:34:01 +01:00
7a75cd111c
Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
2017-03-14 11:39:09 +00:00
23b8287933
Updated documentation and simple setup tool
2017-03-14 11:36:44 +00:00
920641bbff
Merge pull request #399 from rbberger/docs_spelling_fixes
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Correct spelling errors in documentation
2017-03-07 09:47:22 -07:00
4af6557568
Merge pull request #394 from jaapkroe/kolmogorov-crespi
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Added Kolmogorov-Crespi potential
2017-03-07 09:46:08 -07:00
