{ "info": { "author": "Oliver Beckstein", "author_email": "orbeckst@gmail.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Environment :: Console", "Intended Audience :: Science/Research", "License :: OSI Approved :: BSD License", "Operating System :: MacOS :: MacOS X", "Operating System :: POSIX", "Programming Language :: C", "Programming Language :: Python", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.4", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Topic :: Scientific/Engineering", "Topic :: Scientific/Engineering :: Bio-Informatics", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": "# MDAnalysisData\n\n[![Build Status](https://travis-ci.com/MDAnalysis/MDAnalysisData.svg?branch=master)](https://travis-ci.com/MDAnalysis/MDAnalysisData)\n[![codecov](https://codecov.io/gh/MDAnalysis/MDAnalysisData/branch/master/graph/badge.svg)](https://codecov.io/gh/MDAnalysis/MDAnalysisData)\n[![docs](https://img.shields.io/badge/docs-latest-brightgreen.svg)](https://www.mdanalysis.org/MDAnalysisData/)\n[![PRs welcome](https://img.shields.io/badge/PRs-welcome-brightgreen.svg?style=flat-square)](http://makeapullrequest.com)\n[![Anaconda-Server Badge](https://anaconda.org/conda-forge/mdanalysisdata/badges/version.svg)](https://anaconda.org/conda-forge/mdanalysisdata)\n[![DOI](https://zenodo.org/badge/147885122.svg)](https://zenodo.org/badge/latestdoi/147885122)\n\nAccess to data for workshops and extended tests of MDAnalysis.\n\nData sets are stored at external stable URLs (e.g., on\n[figshare](https://figshare.com/), [zenodo](https://zenodo.org/), or\n[DataDryad](https://www.datadryad.org/)) and this package provides a\nsimple interface to download, cache, and access data sets.\n\n## Installation\n\nTo use, install the package\n```bash\npip install --upgrade MDAnalysisData\n```\n\nor install with `conda`\n```bash\nconda install --channel conda-forge mdanalysisdata\n```\n\n## Accessing data sets \n\nImport the datasets and access your data set of choice:\n```python\nfrom MDAnalysisData import datasets\n\nadk = datasets.fetch_adk_equilibrium()\n```\n\n\nThe returned object contains attributes with the paths to topology and\ntrajectory files so that you can use it directly with, for instance, [MDAnalysis](https://www.mdanalysis.org):\n```python\nimport MDAnalysis as mda\nu = mda.Universe(adk.topology, adk.trajectory)\n```\n\nThe metadata object also contains a `DESCR` attribute with a\ndescription of the data set, including relevant citations:\n```python\nprint(adk.DESCR)\n```\n\n## Managing data\n\nData are locally stored in the **data directory** `~/MDAnalysis_data`\n(i.e., in the user's home directory). 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