PyFraME: Python framework for Fragment-based Multiscale Embedding
Published in Zenodo (CERN European Organization for Nuclear Research) • May 11, 2020
Authors:
Jógvan Magnus Haugaard Olsen
Abstract
This archive contains the source of PyFraME. The project itself is hosted on GitLab (https://gitlab.com/FraME-projects/PyFraME). PyFraME is a Python package providing a framework for managing fragment-based multiscale embedding calculations. In such calculations, a molecular system is divided into t...
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