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ZnFrame - ASE-like Interface based on dataclasses

Project description

zincware codecov PyPI version

ZnFrame - ASE-like Interface based on dataclasses

This package is designed for light-weight applications that require a structure for managing atomic structures. It's primary focus lies on the conversion to / from JSON, to send data around easily.

from znframe import Frame
from ase.build import molecule

frame = Frame.from_atoms(molecule("NH3"))

print(frame.to_json())

Installation

pip install znframe

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