iprpy's Introduction

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.

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iprpy's Issues

Instructions for package testing result in errors

In the docs under “Testing the install” it says to use:
python iprPy check_modules

But I’m getting the error:
/home/jac16/.conda/envs/iprpy/bin/python: can't find 'main' module in '/home/jac16/bin/iprPy/iprPy'

BUT iprPy check_modules worked!

Also, after running the tests the following errors were found:

Calculation styles that failed import:
- bain_transformation_map: <class 'NotImplementedError'>: Testing not finished
- crystal_space_group: <class 'ModuleNotFoundError'>: No module named 'spglib'
- dislocation_SDVPN_stress: <class 'NotImplementedError'>: Needs updating
- dislocation_monopole_crss: <class 'NotImplementedError'>: Needs updating
- dislocation_periodic_array_stress: <class 'NotImplementedError'>: Needs updating
- dislocation_vacancy: <class 'NotImplementedError'>: Needs updating
- grain_boundary_bcc: <class 'NotImplementedError'>: Needs updating
- grain_boundary_search: <class 'NotImplementedError'>: Needs updating
- phonon: <class 'ModuleNotFoundError'>: No module named 'phonopy'

Record styles that failed import:
- calculation_bain_transformation_map: <class 'NotImplementedError'>: Testing not finished
- calculation_crystal_space_group: <class 'ModuleNotFoundError'>: No module named 'spglib'
- calculation_dislocation_SDVPN_stress: <class 'NotImplementedError'>: Needs updating
- calculation_dislocation_monopole_crss: <class 'NotImplementedError'>: Needs updating
- calculation_dislocation_periodic_array_stress: <class 'NotImplementedError'>: Needs updating
- calculation_dislocation_vacancy: <class 'NotImplementedError'>: Needs updating
- calculation_grain_boundary_bcc: <class 'NotImplementedError'>: Needs updating
- calculation_grain_boundary_search: <class 'NotImplementedError'>: Needs updating
- calculation_phonon: <class 'ModuleNotFoundError'>: No module named 'phonopy'

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