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sisl provides an easy to use geometry tool which accommodates several features used in the electronic structure and molecular dynamics community.

It can be used as a pure command line utility providing manipulation routines, or used as a Python module for greater flexibility.

• Command line utilities
• Python module
• Tight binding

sisl is licensed under LGPL. Please respect the license format.

Installation

sisl enables installation using the faster methods of PyPi and Conda:

pypi install sisl
conda install -c zerothi sisl

Before installation sisl requires these packages already present in the PYTHONPATH:

1. Setuptools
2. numpy
3. Scipy
4. netcdf4-python

Once the above packages are available to Python you can initiate the installation by:

python setup.py install --prefix=<prefix>

Note that sisl is only >=3.6 compliant.

Contributions, issues and bugs

Any form of contribution will be highly appreciable.

If you want to contribute please follow the standard github way:

• Reporting issues
• Creating pull requests
• Any documentation that might help the usage of sisl