PymatgenStructureAnalyzer

Note

Distributed under the terms of the MIT License.

__author__ = “Shyue Ping Ong, Geoffroy Hautier, Sai Jayaraman” __copyright__ = “Copyright 2011, The Materials Project”

Important

This file is originated from pymatgen.

Original author: “Shyue Ping Ong, Geoffroy Hautier, Sai Jayaraman”

ZHANG Jun modified this script on 2021/05/14 (yyyy/mm/dd).

Detail: get_connections() are replaced by get_connections_new(). The new one has a faster speed and more suitable for constructing a DGL graph.

Warning

The pymatgen module is discouraged by AGAT.