python toolkit for nanoscience
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README.rst

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scikit-nano

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

Dependencies

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