pyscal #
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. pyscal is written in C++ and python and has been used in over 30 scientific publications.
pyscal3, a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly and intuitive interface. Adds more features such as more structure creation including grain boundaries, selection, and deletion of atoms.
pyscal_rdf is a python tool for ontology-based creation, manipulation, and quering of structures. pyscal_rdf combines the power of pyscal3 and the Computational Material Sample Ontology (CMSO) to create annotated structures than be queried.
Extension package to pyscal-rdf that provides fully annotated simulation outputs using the workflow environment pyiron.