icet — A Pythonic approach to cluster expansions¶
icet is a Python environment for the construction and sampling of alloy cluster expansions. It features a Python interface that enables seamless integration with other Python libraries including for example SciPy or scikit-learn. Yet, all computationally demanding parts are written in C++ providing performance while maintaining portability.
icet requires Python3 and invokes functionality from several external libraries including the atomic simulation environment and spglib.
icet and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker. The development team can also be reached by email via icet@materialsmodeling.org.
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