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diffpy.srreal

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Open source (the license is 100% compatible with bsd-3 clause) calculators for PDF, bond valence sum, and other quantities based on atom pair interaction.

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::diffpy.srreal

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Usage Tracking

1.4.0
1 / 8 versions selected
Downloads (Last 6 months): 0

Description

The diffpy.srreal package provides calculators for atomic pair distribution function (PDF), bond valence sums (BVS), atom overlaps for a hard-sphere model, bond distances and directions up to specified maximum distance. The atomic structure models are represented with internal classes as non-periodic, periodic or structures with space group symmetries. The package provides implicit adapters from diffpy.structure classes or from Crystal or Molecule objects from pyobjcryst. Adapters can be easily defined for any other structure representations in Python allowing their direct use with the calculators. Calculators support two evaluation models - BASIC, which performs a full pair-summation every time, and OPTIMIZED, which updates only pair contributions that have changed since the last evaluation. Calculations can be split among parallel jobs using Python multiprocessing package or any other library that provides parallel map function. PDF calculations can be done in two modes - either as a real-space summation of peak profiles (PDFCalculator) or as a reciprocal-space Debye summation and Fourier transform of the total scattering structure function (DebyePDFCalculator).

About

Summary

Open source (the license is 100% compatible with bsd-3 clause) calculators for PDF, bond valence sum, and other quantities based on atom pair interaction.

Last Updated

Aug 18, 2025 at 15:41

License

LicenseRef-diffpy

Supported Platforms

macOS-64
macOS-arm64
win-64
linux-64