scikit-nano 0.3.21

Python toolkit for generating and analyzing nanostructure data

scikit-nano is a python toolkit for generating and analyzing nanostructure data.

scikit-nano can generate structure data (i.e., atomic coordinates) for the following classes of nanostructures:

• Fullerenes

• Graphene

  • N-layer graphene

  • Bilayer graphene with more fine control over relative layer orientation, including relative rotation and stacking arrangements.

• Nanotubes

  • Single-walled nanotubes (SWNTs)

  • SWNT bundles

  • Multi-walled nanotubes (MWNTs)

  • MWNT bundles

The following structure data formats are supported:

• xyz

• LAMMPS data (limited support for full format spec.)

• LAMMPS dump (limited support for full format spec.)

Extending input/output capabilities with more structure data formats such as pdb, json, zmatrix, etc. is queued for development

Secondary to its structure generating functions are its structure analysis tools including:

• defect/vacancy structure analysis

• nearest-neighbor analysis

• POAV analysis

Important links

• Documentation: http://scikit-nano.org/doc

• Source code repo: https://github.com/androomerrill/scikit-nano

• 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

• Python 3.4+

• numpy 1.8+

• scipy 0.13+

Installation

You can install the latest stable release from the Python Package Index using 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 using git:

> git clone https://github.com/androomerrill/scikit-nano.git

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 pip:

> pip install --user scikit-nano

Or from source:

> python setup.py install --user