Metadata-Version: 2.1
Name: iprPy
Version: 0.10.0
Summary: Interatomic Potential Repository Python Property Calculations and Tools
Home-page: https://github.com/usnistgov/iprPy
Author: Lucas Hale
Author-email: lucas.hale@nist.gov
License: UNKNOWN
Keywords: atom,atomic,atomistic,molecular dynamics,high-throughput,interatomic potential
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Dist: xmltodict
Requires-Dist: DataModelDict
Requires-Dist: numpy
Requires-Dist: matplotlib
Requires-Dist: scipy
Requires-Dist: pandas
Requires-Dist: numericalunits
Requires-Dist: potentials
Requires-Dist: atomman (==1.3.2)
Requires-Dist: requests

=====
iprPy
=====

Introduction
------------

The iprPy framework is a collection of tools and resources supporting the
design of scientific calculations that

- are open source with minimum barriers for usage,
- have transparent methodologies supporting knowledge transfer and education,
- produce results that are both human and machine readable, 
- allow investigations into method and parameter sensitivity,
- and can be integrated into workflows.

The framework was originally created to support the NIST Interatomic Potential
Repository by evaluating basic materials properties across multiple classical
interatomic potentials.  Because of this, many of the included calculations
and tools are designed towards molecular dynamics simulations.

Documentation
-------------

Demonstration versions of all implemented calculations can be found in 
docs/demonstrations.

Online documentation for the calculations and the supporting code package
can be found at https://www.ctcms.nist.gov/potentials/iprPy/. 
The raw documentation files can also be found in the docs/html folder.


