calphy: a Python library and command line interface for automated free energy calculations.

Copyright 2021 (c) Sarath Menon \(^1\), Yury Lysogorskiy \(^2\), Ralf Drautz \(^2\)
\(^1\): Max Planck Institut für Eisenforschung, Dusseldorf, Germany
\(^2\): Ruhr-University Bochum, Bochum, Germany

calphy is published and distributed under the Academic Software License v1.0 (ASL). calphy is distributed in the hope that it will be useful for non-commercial academic research, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

calphy API is published and distributed under the BSD 3-Clause “New” or “Revised” License See the LICENSE FILE for more details.

More information about the program can be found in: Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. “Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021 DOI: 10.1103/PhysRevMaterials.5.103801

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