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Pysic (Pythonic simulation code)

Teemu Hynninen (2011-2014), Lauri Himanen (2014), Ville Parkkinen (2014)

Tampere University of Technology Aalto University, Helsinki University of Turku University of Helsinki

Contact: @Pysic_code, teemu.hynninen, @thynnine

Pysic is a calculator incorporating various empirical pair and many-body potentials in an object-based Python environment and user interface while implementing an efficient numeric core written in Fortran. The immediate aim of the Pysic project is to implement advanced variable charge potentials.

Pysic is designed to interface with the ASE simulation environment.

The code was initially developed as part of the Mordred project, and further supported as part of the PAMS project.

Pysic is an open source code with emphasis on making the program simple to learn and control as well as the source code readable, extendable and conforming to good programming standards. The source code is freely available at the github repository.

Pysic is in development. Simulations can be run with it, but many parts of the program are not yet fully tested and so bugs must be expected. Similarly, also this documentation is being constantly updated.

This document is also available as a pdf.