iprPy 0.11.3

Interatomic Potential Repository Python Property Calculations and Tools

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

NOTE: Updated documentation is coming soon! The current documentation is old and may not fully reflect the current state of iprPy (version 0.11). This section will be updated as the underlying documentation is fixed. For help using the package, feel free to contact [e-mail].

• Documentation can be found in the doc directory or by visiting https://www.ctcms.nist.gov/potentials/iprPy/. NOTE: The general principles of the package remain true, but specifics are likely different with respect to the newest iprPy version.

• The notebook directory contains Jupyter Notebooks that outline how the implemented calculation methods work and provides an example run. NOTE: The methods described in the Notebooks remain consistent with the current version of iprPy. However, some minor lines may differ relating to how the package integrates with the calculation.