Metadata-Version: 2.4
Name: pyMolDyn
Version: 0.11.0
Summary: A molecule viewer with cavity computation.
Author: David Knodt, Florian Macherey
Author-email: Florian Rhiem <f.rhiem@fz-juelich.de>, Fabian Beule <f.beule@fz-juelich.de>, Ingo Meyer <i.meyer@fz-juelich.de>, Torben Moll <t.moll@fz-juelich.de>
Maintainer-email: Ingo Meyer <i.meyer@fz-juelich.de>
License: Copyright 2015-2024 Forschungszentrum Jülich GmbH
        
        Permission is hereby granted, free of charge, to any person obtaining a copy of
        this software and associated documentation files (the "Software"), to deal in
        the Software without restriction, including without limitation the rights to
        use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of
        the Software, and to permit persons to whom the Software is furnished to do so,
        subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS
        FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR
        COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER
        IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN
        CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
        
Project-URL: Homepage, https://pgi-jcns.fz-juelich.de/portal/pages/pymoldyn-main.html
Keywords: scientific
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: C
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Visualization
Requires-Python: >=3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: gr
Requires-Dist: h5py
Requires-Dist: Jinja2
Requires-Dist: numpy
Requires-Dist: PyOpenGL
Requires-Dist: PySide6
Requires-Dist: python-dateutil
Dynamic: license-file

pyMolDyn
########


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.

.. image:: http://pgi-jcns.fz-juelich.de/portal/static/images/pymoldyn-gui.png
    :width: 80%
    :alt: pyMolDyn GUI
    :align: center

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 <https://pgi-jcns.fz-juelich.de/portal/pages/pymoldyn-doc.html>`_.

`A quick introduction to the gui version <https://pgi-jcns.fz-juelich.de/portal/pages/pymoldyn-gui.html>`_ is also
available.


Download
========

We provide binary software packages for Linux and Mac OS X at our
`pyMolDyn homepage <https://pgi-jcns.fz-juelich.de/portal/pages/pymoldyn-main.html>`_.


Contact
=======

For questions, bug reports or feature requests please contact `Ingo Meyer <mailto:i.meyer@fz-juelich.de>`_
(software maintainer).
