usnistgov / iprpy

NIST Interatomic Potential Repository property calculation tools

iprPy

Introduction

The iprPy framework provides

• The calculation methodology scripts used by the NIST Interatomic potentials Repository for evaluating crystalline and crystal defect materials properties,
• Tools allowing for users to interact with databases and the records contained within to easily explore the results of the calculations, and
• Workflow tools that allow for preparing and performing high throughput runs of the implemented calculation methods.

The design of the package aims for being user-friendly, open and transparent at all levels. To this end

• All code is open source,
• Calculation documentation and the Python code can be easily accessed and explored,
• Calculations can be performed individually or en masse using the workflow tools,
• Command line options allow for runs to be set up and performed with limited or no Python knowledge,
• Calculations are modular meaning that new methods can be easily added,
• Calculation methodology is separated from the workflow operations as much as possible,
• Implementation of new calculations can be supported by sharing input/output terms with existing calculations, and
• The results records are in a format that is both human and machine readable.

Documentation

• Documentation can be found in the doc directory or by visiting https://www.ctcms.nist.gov/potentials/iprPy/.
• The notebook directory contains Jupyter Notebooks that outline how the implemented calculation methods work and provides an example run.
• For help using the package, feel free to contact [email protected] or submit an issue or pull request to the https://github.com/lmhale99/iprPy github repository.