Metadata-Version: 2.1
Name: MDAnalysisData
Version: 0.8.1
Summary: MDAnalysis example data
Home-page: https://www.mdanalysis.org
Author: Oliver Beckstein
Author-email: orbeckst@gmail.com
Maintainer: MDAnalysis Core Developers
Maintainer-email: mdanalysis@numfocus.org
License: BSD-3
Download-URL: https://github.com/MDAnalysis/MDAnalysisData/releases
Project-URL: Documentation, https://www.mdanalysis.org/MDAnalysisData
Project-URL: Developer Group, https://groups.google.com/forum/#!forum/mdnalysis-devel
Project-URL: Issue Tracker, https://github.com/mdanalysis/MDAnalysisData/issues
Project-URL: Source, https://github.com/mdanalysis/MDAnalysisData
Description: # MDAnalysisData
        
        [![Build Status](https://github.com/MDAnalysis/MDAnalysisData/actions/workflows/gh-ci.yml/badge.svg)](https://github.com/MDAnalysis/MDAnalysisData/actions/workflows/gh-ci.yml)
        [![codecov](https://codecov.io/gh/MDAnalysis/MDAnalysisData/branch/master/graph/badge.svg)](https://codecov.io/gh/MDAnalysis/MDAnalysisData)
        [![docs](https://img.shields.io/badge/docs-latest-brightgreen.svg)](https://www.mdanalysis.org/MDAnalysisData/)
        [![PRs welcome](https://img.shields.io/badge/PRs-welcome-brightgreen.svg?style=flat-square)](http://makeapullrequest.com)
        [![Anaconda-Server Badge](https://anaconda.org/conda-forge/mdanalysisdata/badges/version.svg)](https://anaconda.org/conda-forge/mdanalysisdata)
        [![DOI](https://zenodo.org/badge/147885122.svg)](https://zenodo.org/badge/latestdoi/147885122)
        
        Access to data for workshops and extended tests of MDAnalysis.
        
        Data sets are stored at external stable URLs (e.g., on
        [figshare](https://figshare.com/), [zenodo](https://zenodo.org/), or
        [DataDryad](https://www.datadryad.org/)) and this package provides a
        simple interface to download, cache, and access data sets.
        
        ## Installation
        
        To use, install the package
        ```bash
        pip install --upgrade MDAnalysisData
        ```
        
        or install with `conda`
        ```bash
        conda install --channel conda-forge mdanalysisdata
        ```
        
        ## Accessing data sets 
        
        Import the datasets and access your data set of choice:
        ```python
        from MDAnalysisData import datasets
        
        adk = datasets.fetch_adk_equilibrium()
        ```
        
        
        The returned object contains attributes with the paths to topology and
        trajectory files so that you can use it directly with, for instance, [MDAnalysis](https://www.mdanalysis.org):
        ```python
        import MDAnalysis as mda
        u = mda.Universe(adk.topology, adk.trajectory)
        ```
        
        The metadata object also contains a `DESCR` attribute with a
        description of the data set, including relevant citations:
        ```python
        print(adk.DESCR)
        ```
        
        ## Managing data
        
        Data are locally stored in the **data directory** `~/MDAnalysis_data`
        (i.e., in the user's home directory). This location can be changed by
        setting the environment variable `MDANALYSIS_DATA`, for instance
        ```bash
        export MDANALYSIS_DATA=/tmp/MDAnalysis_data
        ```
        
        The location of the data directory can be obtained with
        ```python
        MDAnalysisData.base.get_data_home()
        ```
        
        If the data directory is removed then data are downloaded again. Data
        file integrity is checked with a SHA256 checksum when the file is
        downloaded.
        
        The data directory can we wiped with the function
        ```python
        MDAnalysisData.base.clear_data_home()
        ```
        
        ## Contributing new datasets
        
        Please add new datasets to MDAnalysisData. See [Contributing new
        datasets](https://www.mdanalysis.org/MDAnalysisData/contributing.html)
        for details, but in short:
        
        1. raise an issue in the [issue
           tracker](https://github.com/MDAnalysis/MDAnalysisData/issues) describing
           what you want to add; this issue will become the focal point for discussions
           where the developers can easily give advice
        2. deposit data in an archive under an [Open
           Data](https://opendatacommons.org/) compatible license (CC0 or
           CC-BY preferred)
        3. write accessor code in MDAnalysisData
        
        
        ## Credits
        
        This package is modelled after
        [sklearn.datasets](http://scikit-learn.org/stable/modules/classes.html#module-sklearn.datasets). It
        uses code from `sklearn.datasets` (under the [BSD 3-clause
        license](https://github.com/scikit-learn/scikit-learn/blob/master/COPYING)).
        
        No data are included; please see the `DESCR` attribute for each data
        set for authorship, citation, and license information for the data.
        
        
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows 
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Description-Content-Type: text/markdown
