pyscal is a python module for the calculation of local atomic structural environments including Steinhardt’s bond orientational order parameters during post-processing of atomistic simulation data. The core functionality of pyscal is written in C++ with python wrappers using pybind11 which allows for fast calculations with possibilities for easy expansion in python.

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pyscal3 is a more robust, and even faster implementation of the original pyscal code. It is step towards pyscal being a code not just for local structural environment, but for complete atomic structure manipulation. pyscal3 is memory efficient and can handle tens of thousands of atoms. It is currently under development.

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pyscal_rdf is a python tool for ontology-based creation, manipulation, and quering of structures. pyscal_rdf is powered by the Computational Material Sample Ontology (CMSO) and pyscal3. The package is currently under activate development and could be unstable.

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calphy is a Python library and command line interface for free energy calculations. calphy provides fully automated routines for calculation of free energy using interatomic potentials; which in turn can be used to calculate complex thermodynamic properties such as melting temperature, specific heat and phase diagrams.

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pylammpsmpi is a python module which enables using the atomistic simulation code LAMMPS from jupyter notebooks in a parallel environment. pylammpsmpi can also be deployed on queueing systems.

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PACE is the perfomant C++ implementation of the Atomic Cluster Expansion method suitable for large scale atomic simulations using LAMMPS.

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