pymatgen-analysis-defects 2022.8.24

Pymatgen extension for defects analysis

📄 Full Documentation

This package is a extension to pymatgen for performing defect analysis. The package is designed to work with VASP inputs and output files and is meant to be used as a namespace package extension to the main pymatgen library. The new module has been redesigned to work closely with atomate2. While the the automation frameworks is not required for this code to be useful, users are strongly encouraged to to adopt the atomate2 framework as it contains codified “best practices” for running defect calculations as well as orchestrating the running of calculations and storing the results.

Previous versions of the defects code

This package is meant to replace the older pymatgen.analysis.defects modules. The previous module was used by pyCDT code which will continue to work with version 2022.7.8 of pymatgen. Newer releases of pymatgen will only contain a stub in pymatgen.analysis.defects and this package must be installed separately.