pyMolDyn·PyPI

A molecule viewer with cavity computation.

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Homepage

Project description

pyMolDyn is a viewer for atomic clusters, crystalline and amorphous materials in a unit cell corresponding to one of the seven 3D Bravais lattices. The program calculates cavities (vacancies, voids) according to three definitions.

Features

Interactive viewer based on GR3
Computation of cavities in all seven 3D Bravais lattice systems
Creation of high resolution images appropriate for publications
Video creation from a set of input frames to analyze cavity changes in materials over time
Statistics including
- Surfaces, volumes and surface volume ratios of cavities and domains
- Pair distribution functions (including cavities), bonds, bond (dihedral) angles
- Gyration tensor, asphericity, acylindricity
Filter for atoms and cavities
Batch mode for simultaneous processing of multiple files

Documentation

Further information on supported input formats and the bravais lattice systems can be found on the pyMolDyn documentation page.

A quick introduction to the gui version is also available.

Download

We provide binary software packages for Linux and Mac OS X at our pyMolDyn homepage.

Contact

For questions, bug reports or feature requests please contact Ingo Meyer (software maintainer).

Project details

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Release history Release notifications | RSS feed

This version

0.11.1

Apr 29, 2025

0.11.0

Apr 25, 2025

0.10.2

Jan 23, 2025

0.10.1

Jan 20, 2025

0.10.0

Dec 17, 2024

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