License#

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

calphy in its entirety – the command line interface, the job manager and the Python API alike – is published and distributed under the Academic Software Licence 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.

The ASL permits academic non-commercial use only. Academic non-commercial use is use for academic research or other not-for-profit scholarly purposes, undertaken at an educational, non-profit, charitable or governmental institution, which does not involve and is not intended to lead to the production or manufacture of products for sale, the enhancement of a product or service in or proposed for commerce, or the performance of services for a fee.

If you intend to use calphy commercially, you must obtain a separate commercial licence. Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.

See the LICENSE file for the full terms.

Licensing of earlier releases#

Releases up to and including calphy 2.0.1 were distributed under a split licence: the command line interface and job manager under the ASL, and the remainder of the Python API under the BSD 3-Clause “New” or “Revised” License. Some releases before 2022 were distributed under the GNU General Public Licence. Those grants are not withdrawn and continue to apply to the versions they were published with. From calphy 2.1.0 onwards, new releases are made available under the ASL only.

Citing calphy#

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

For more information contact: sarath.menon@ruhr-uni-bochum.de