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Introduction

The CRYSTALpytools python package contains functions that allow the user to access the CRYSTAL code input, output and execution from a python infrastructure, such as Jupyter Notebooks. Although they can achieve this goal on their own, they achieve their full potential when used together with PyMatGen. In this latter scenario, the CRYSTALpytools could be seen as a layer between CRYSTAL and pymatgen.

In January 2022 the first stable version (v2022.1.10) was released. The latest release is available on PyPI and can be installed via pip (See the next section).

Structure

The CRYSTALpytools module aims at providing the user a python interface to the CRYSTAL code. The central data structure, called Crystal_object, is created by the crystal_io by parsing CRYSTAL input/output files. The flowchart below is aimed at showing how different parts of the module interact with the Crystal_objects.