Metadata-Version: 2.1
Name: pyxtal
Version: 0.3.0
Summary: Python code for generation of crystal structures based on symmetry constraints.
Home-page: https://github.com/qzhu2017/PyXtal
Author: Scott Fredericks, Qiang Zhu
Author-email: qiang.zhu@unlv.edu
License: MIT
Description: <img src="https://raw.githubusercontent.com/qzhu2017/PyXtal/master/images/512px_type1.png" alt="PyXtal" width="300"/>
        
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        ## Table of content
        - [Introduction](#introduction)
        - [Quick Start](#quick-start)
        - [Current Features](#current-features)
        - [Installation](#installation)
        - [Citation](#citation)
        - [How to contribute?](#how-to-contribute)
        
        
        ## Introduction
        
        PyXtal is an open source Python package which was initiated by [Qiang Zhu](http://qzhu2017.github.io) and Scott Fredericks at department of Physics and Astronomy, University of Nevada Las Vegas. The goal of PyXtal is to develop a fundamental library to allow one to design the material structure with a certain symmetry constraint. These structures can exported to various structural formats for further study. See the [documentation](https://pyxtal.readthedocs.io/en/latest/) for more information.
        
        To contribute to this project, please check [How to contribute?](#how-to-contribute).
        
        ## Quick Start
        
        - [Atomic crystal](https://nbviewer.jupyter.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/01_atomic_crystals.ipynb)
        - [Molecular crystal](https://nbviewer.jupyter.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/02_molecular_crystals.ipynb)
        - [XRD](https://nbviewer.jupyter.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/03_pxrd.ipynb)
        
        ## Current Features
        
        - Generation of atomic structures for a given symmetry and stoichiometry (0-3D)
        - Generation of molecular crystals (1-3D) with the support of special Wyckoff positions.
        - Structure manipulation via subgroup/supergroup symmetry relation
        - Geometry optimization from built-in and external optimization methods.
        - Internal support of ``cif`` file and many other formats via ``pymatgen`` or ``ASE``.
        - Easy access to symmetry information (e.g., Wyckoff, site symmetry and international symbols).
        - X-ray diffraction analysis and [its online application](https://vxrd.physics.unlv.edu)
        
        ## Installation
        
        To install the code, one just needs to do
        
        ```sh
        pip install pyxtal
        ```
        
        or
        
        ```sh
        pip install --upgrade git+https://github.com/qzhu2017/PyXtal.git@master
        ```
        
        ## Citation
        
        Fredericks S, Parrish K, Sayre D, Zhu Q\*(2020)
        [PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis](https://www.sciencedirect.com/science/article/pii/S0010465520304057).
        \[[arXiv link](https://arxiv.org/pdf/1911.11123.pdf)\]
        
        ```bib
        @article{pyxtal,
        title = "PyXtal: A Python library for crystal structure generation and symmetry analysis",
        journal = "Computer Physics Communications",
        volume = "261",
        pages = "107810",
        year = "2021",
        issn = "0010-4655",
        doi = "https://doi.org/10.1016/j.cpc.2020.107810",
        url = "http://www.sciencedirect.com/science/article/pii/S0010465520304057",
        author = "Scott Fredericks and Kevin Parrish and Dean Sayre and Qiang Zhu",
        }
        ```
        
        ## How to contribute?
        
        This is an open-source project. Its growth depends on the community. To contribute to PyXtal, you don't necessarily have to write the code. Any contributions from the following list will be helpful.
        
        - [![Star on GitHub](https://img.shields.io/github/stars/qzhu2017/pyxtal.svg?style=social)](https://github.com/qzhu2017/pyxtal/stargazers)
         the PyXtal project and recommend it to your colleagues/friends
        - Open an [![GitHub issues](https://img.shields.io/github/issues/qzhu2017/pyxtal.svg)](https://GitHub.com/qzhu2017/pyxtal/issues/) to report the bug or address your wishlist or improve our documentation
        - [![GitHub forks](https://img.shields.io/github/forks/qzhu2017/pyxtal?style=social)](https://github.com/qzhu2017/PyXtal/network/members) the repository and send us the pull request
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6.1
Description-Content-Type: text/markdown
