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espressomd / espresso

The ESPResSo package
https://espressomd.org
GNU General Public License v3.0
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Add ASE interface #4912

Closed PythonFZ closed 6 months ago

PythonFZ commented 7 months ago

Fixes #4771

Add a property to the System class that enables exporting particle data to ase.Atoms objects. It provides a foundation for interfacing Machine-Learning Potentials and simplifies the export for visualization with ZnDraw.

jngrad commented 6 months ago

Python module ase is now available in the Ubuntu Docker image used by the python branch.