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 potentials@nist.gov or submit an issue or pull request to the https://github.com/lmhale99/iprPy github repository.
