Python toolkit for generating and analyzing nanostructure data
Project description
*scikit-nano* is a python toolkit for generating and analyzing
nanostructure data.
Currently, its primary utility is generating nanostructure data
(i.e. atomic coordinates) for the following nanostructure materials:
* Graphene:
* Single layer graphene
* Bi-layer graphene with layers rotated relative to each other
by any angle and different layer stacking arrangements
* *N*-layer graphene
* Nanotubes:
* Single-walled nanotubes (SWNTs)
* SWNT *bundles*
* Multi-walled nanotubes (MWNTs)
* MWNT *bundles*
It currently supports saving structure data in the following formats:
* `LAMMPS data`
* `xyz`
Secondary to its structure generating functions are its
*structure analysis tools* including:
* defect/vacancy structure analysis
* nearest-neighbor analysis
* ...
Important links
===============
* Source code repo: https://github.com/androomerrill/scikit-nano
* Documentation: http://projects.geekcode.io/scikit-nano/doc
* Download releases: https://github.com/androomerrill/scikit-nano/releases
* Issue tracker: https://github.com/androomerrill/scikit-nano/issues
* PyPI page: https://pypi.python.org/pypi/scikit-nano
Dependencies
=============
Required Dependencies
---------------------
* `Python 2.7+ <http://python.org/download/>`_
* `numpy 1.8+ <http://sourceforge.net/projects/numpy/files/NumPy/>`_
Optional Dependencies
---------------------
* `scipy 0.13+ <http://sourceforge.net/projects/scipy/files/scipy/>`_ (for
nearest-neighbor analysis)
* `pint 0.4+ <https://pypi.python.org/pypi/Pint/>`_ (for physical units)
* `VMD <http://www.ks.uiuc.edu/Research/vmd/>`_ (for visualizing structure data)
* `Tachyon Ray Tracer <http://jedi.ks.uiuc.edu/~johns/raytracer/>`_ (for
rendering high quality images)
Installation
=============
You can install the latest stable release from the
`Python Package Index <http://pypi.python.org/pypi/scikit-nano>`_
using :command:`pip`::
> pip install scikit-nano
Alternatively you can download a source code tarball from
http://pypi.python.org/pypi/scikit-nano or clone the source code
from the `github repo <http://github.com/androomerrill/scikit-nano>`_
using :command:`git`::
> git clone https://github.com/androomerrill/scikit-nano.git
:command:`cd` into the source code directory and run::
> python setup.py install
These commands will probabily fail if you don't have *admin privileges*.
In that case, try installing to the user base directory.
Using :command:`pip`::
> pip install --user scikit-nano
Or from source::
> python setup.py install --user
nanostructure data.
Currently, its primary utility is generating nanostructure data
(i.e. atomic coordinates) for the following nanostructure materials:
* Graphene:
* Single layer graphene
* Bi-layer graphene with layers rotated relative to each other
by any angle and different layer stacking arrangements
* *N*-layer graphene
* Nanotubes:
* Single-walled nanotubes (SWNTs)
* SWNT *bundles*
* Multi-walled nanotubes (MWNTs)
* MWNT *bundles*
It currently supports saving structure data in the following formats:
* `LAMMPS data`
* `xyz`
Secondary to its structure generating functions are its
*structure analysis tools* including:
* defect/vacancy structure analysis
* nearest-neighbor analysis
* ...
Important links
===============
* Source code repo: https://github.com/androomerrill/scikit-nano
* Documentation: http://projects.geekcode.io/scikit-nano/doc
* Download releases: https://github.com/androomerrill/scikit-nano/releases
* Issue tracker: https://github.com/androomerrill/scikit-nano/issues
* PyPI page: https://pypi.python.org/pypi/scikit-nano
Dependencies
=============
Required Dependencies
---------------------
* `Python 2.7+ <http://python.org/download/>`_
* `numpy 1.8+ <http://sourceforge.net/projects/numpy/files/NumPy/>`_
Optional Dependencies
---------------------
* `scipy 0.13+ <http://sourceforge.net/projects/scipy/files/scipy/>`_ (for
nearest-neighbor analysis)
* `pint 0.4+ <https://pypi.python.org/pypi/Pint/>`_ (for physical units)
* `VMD <http://www.ks.uiuc.edu/Research/vmd/>`_ (for visualizing structure data)
* `Tachyon Ray Tracer <http://jedi.ks.uiuc.edu/~johns/raytracer/>`_ (for
rendering high quality images)
Installation
=============
You can install the latest stable release from the
`Python Package Index <http://pypi.python.org/pypi/scikit-nano>`_
using :command:`pip`::
> pip install scikit-nano
Alternatively you can download a source code tarball from
http://pypi.python.org/pypi/scikit-nano or clone the source code
from the `github repo <http://github.com/androomerrill/scikit-nano>`_
using :command:`git`::
> git clone https://github.com/androomerrill/scikit-nano.git
:command:`cd` into the source code directory and run::
> python setup.py install
These commands will probabily fail if you don't have *admin privileges*.
In that case, try installing to the user base directory.
Using :command:`pip`::
> pip install --user scikit-nano
Or from source::
> python setup.py install --user
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