Tools for preparing inputs for Gaussian program.
Project description
GAUSSPY
GAUSSPY is a Python package that process outputs of CASTEP program.
License
castepkit is distributed under GPL License version 3 (GPLv3).
Installation
To install castepkit with version 0.0.x:
pip install castepkit
To install latest castepkit:
git clone http://github.com/yingxingcheng/castepkit
cd castepkit
pip install .
To run test, one needs to add tests dependencies for tests:
pip install .[tests]
For developers, one could need all dependencies:
pip install -e .[dev,tests]
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