Metadata-Version: 2.1
Name: pyxtal
Version: 0.0.8
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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        ## Content
        
        * [Introduction](#introduction)
        * [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 project is to develop a fundamental library to allow one to design the material structure with a certain symmetry constraint. So far, the package allows for generation/manipulation of crystals, with both general and special Wyckoff positions. These structures can exported to various structural formats for further study. See the [documentation](https://pyxtal.readthedocs.io/en/latest/) for information about installation and usage.
        
        To contribute to this project, please check [How to contribute?](#how-to-contribute).
        
        ## Quick Start
        Check the folloowing links to quickly understand how pyxtal works
        - [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)
        
        ## Current Features
        * Random generation of atomic/molecular crystals in 3D, 2D, 1D and 0D crystals for a given symmetry group and stoichiometry
        * Molecules in special Wyckoff positions are automatically oriented to preserve the space group symmetry
        * Interfaces with Pymatgen and ASE for structural manipulation and analysis
        * Easy access to symmetry group information (e.g., Wyckoff positions, site symmetry operations)
        * X-ray diffraction analysis and [its online application](https://vxrd.physics.unlv.edu)
        * Geometry optimization via different exploratory algorithms.
        
        
        ## Installation
        To install the code, one just needs to do
        ```
        $ pip install pyxtal
        ```
        or 
        ```
        $ pip install --upgrade git+https://github.com/qzhu2017/PyXtal.git@master
        ```
        
        ## Citation
        
        Fredericks S, Sayre D, Zhu Q*(2019)
        [PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis](https://arxiv.org/pdf/1911.11123.pdf)
        ```
        @article{pyxtal,
            title={PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis},
            author={Scott Fredericks and Dean Sayre and Qiang Zhu},
            year={2019},
            eprint={1911.11123},
            archivePrefix={arXiv},
            primaryClass={cond-mat.mtrl-sci}
        }
        ```
        ## 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.
        
        #### If you just want to use the code:
        - Star the PyXtal project via GitHub and recommend it to your colleagues/friends
        - Open an issue to report the bug or address your wishlist
        - Suggestions to improve our documentation
        
        #### If you want to join the code development
        - Fork the repository
        - Suggest and implement new functions
        - 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
