Metadata-Version: 2.1
Name: pyxtal
Version: 0.1.8
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
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        ## Content
        
        - [Content](#content)
        - [Introduction](#introduction)
        - [Quick Start](#quick-start)
        - [Current Features](#current-features)
        - [Installation](#installation)
        - [Citation](#citation)
        - [How to contribute?](#how-to-contribute)
          - [user](#if-you-just-want-to-use-the-code)
          - [developer](#if-you-want-to-join-the-code-development)
        
        ## 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. 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 following 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)
        - [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. 
        - 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)
        - Structural manipulation via symmetry constraint (group-subgroup relation)
        - Geometry optimization from built-in and external optimization methods.
        
        ## 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\*(2019)
        [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.
        
        ### 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
