Metadata-Version: 2.1
Name: crystals
Version: 1.3.2
Summary: Data structures for crystallography
Home-page: http://crystals.readthedocs.io
Author: Laurent P. René de Cotret
Author-email: laurent.renedecotret@mail.mcgill.ca
Maintainer: Laurent P. René de Cotret
Maintainer-email: laurent.renedecotret@mail.mcgill.ca
License: GPLv3
Download-URL: http://github.com/LaurentRDC/crystals
Project-URL: Documentation, https://crystals.readthedocs.io/
Project-URL: Source, https://github.com/LaurentRDC/crystals
Description: crystals
        ========
        [![Documentation Status](https://readthedocs.org/projects/crystals/badge/?version=master)](https://crystals.readthedocs.io/) [![PyPI Package latest release](https://img.shields.io/pypi/v/crystals.svg)](https://pypi.python.org/pypi/crystals) [![Conda-forge Version](https://img.shields.io/conda/vn/conda-forge/crystals.svg)](https://anaconda.org/conda-forge/crystals) [![DOI badge](https://img.shields.io/badge/DOI-10.1186%2Fs40679--018--0060--y-blue)](https://doi.org/10.1186/s40679-018-0060-y)
        
        `crystals` is a library of data structure and algorithms to manipulate
        abstract crystals in a Pythonic way. `crystals` helps with reading
        crystallographic files (like .cif and .pdb), provides access to atomic
        positions, scattering utilities, allows for symmetry determination, and
        indexing of diffraction peaks. Although `crystals` can be used on its own, 
        it was made to be integrated into larger projects (like
        [scikit-ued](https://github.com/LaurentRDC/scikit-ued)).
        
        Take a look at the [documentation](https://crystals.readthedocs.io/) for
        more information and examples.
        
        Installation
        ------------
        
        `crystals` is available on the Python Package Index:
        
            pip install crystals
        
        For users of the conda package manager, `crystals` is also available
        from the conda-forge channel:
        
            conda install -c conda-forge crystals
        
        ### From source
        
        `crystals` can also be installed from source:
        
            git clone https://github.com/LaurentRDC/crystals.git
            cd crystals
            python setup.py install
        
        You can install the latest development version using `pip` as well:
        
            python -m pip install git+git://github.com/LaurentRDC/crystals.git
        
        To build documentation, you will need a few more packages, listed in
        `dev-requirements.txt`. For example, to build documentation from source:
        
            git clone https://github.com/LaurentRDC/crystals.git
            cd crystals
            pip install -r dev-requirements.txt
            python setup.py build_sphinx
        
        Documentation
        -------------
        
        The documentation, including user guides as well as detailed reference,
        is available here: <https://crystals.readthedocs.io/>
        
        Development
        -----------
        
        Tests can be run with the `pytest` package:
        
            python -m pytest --pyargs crystals
        
        Some optional tests might be skipped if dependencies are not installed,
        e.g. [ASE](https://wiki.fysik.dtu.dk/ase/).
        
        Citations
        ---------
        
        As this package is a spinoff from `scikit-ued`, please consider citing
        the following publication if you find `crystals` useful:
        
        > L. P. René de Cotret, M. R. Otto, M. J. Stern. and B. J. Siwick, *An open-source software ecosystem for the interactive exploration of ultrafast electron scattering data*, Advanced Structural and Chemical Imaging 4:11 (2018) [DOI: 10.1186/s40679-018-0060-y.](https://ascimaging.springeropen.com/articles/10.1186/s40679-018-0060-y)
        
        Underlying algorithms provided by `spglib` are described in the
        following publication:
        
        > A. Togo and I. Tanaka, *spglib: a software library for crystal symmetry search*. [https://arxiv.org/abs/1808.01590](https://arxiv.org/abs/1808.01590) (written at version 1.10.4).
        
        Structure parsing from CIF files has been tested for correctness against
        CIF2CELL, detailed here:
        
        > Torbjorn Bjorkman, *CIF2Cell: Generating geometries for electronic structure programs*, Computer Physics Communications 182, 1183-1186 (2011) [DOI: 10.1016/j.cpc.2011.01.013](https://doi.org/10.1016/j.cpc.2011.01.013)
        
        Structure parsing from PDB files has been tested for correctness against
        `Bio.PDB`, detailed here:
        
        > Hamelryck, T., Manderick, B. *PDB parser and structure class implemented in Python*. Bioinformatics 19: 2308–2310 (2003)
        
        Atomic weights are reported in the following publication:
        
        > Meija, J., Coplen, T., Berglund, M., et al. (2016). *Atomic weights of the elements 2013* (IUPAC Technical Report). Pure and Applied Chemistry, 88(3), pp. 265-291. Retrieved 30 Nov. 2016, [DOI:10.1515/pac-2015-0305](https://doi.org/10.1515/pac-2015-0305)
        
        Support / Report Issues
        -----------------------
        
        All support requests and issue reports should be [filed on Github as an
        issue](https://github.com/LaurentRDC/crystals/issues).
        
        License
        -------
        
        `crystals` is made available under the GPLv3 license. For more
        details, see [LICENSE](https://github.com/LaurentRDC/crystals/blob/master/LICENSE).
        
        Related projects
        ----------------
        
        -   Streaming operations on NumPy arrays are available in the [npstreams
            package](https://pypi.org/pypi/npstreams).
        -   Interactive exploration of ultrafast electron diffraction data with
            the [iris-ued package](https://pypi.org/project/iris-ued/).
        -   Data structures and algorithms to handle ultrafast electron
            scattering data in the [scikit-ued
            package](https://pypi.org/project/scikit-ued).
        
Keywords: crystallography,material science,structural biology
Platform: UNKNOWN
Classifier: Environment :: Console
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.7
Description-Content-Type: text/markdown
