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Python toolkit for generating and analyzing nanostructure data

Project description

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



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 or clone the source code from the github repo using git:

> git clone

cd into the source code directory and run:

> python 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 install --user

Project details

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scikit-nano-0.3.21.tar.gz (26.8 MB view hashes)

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