{"id":18524269,"url":"https://github.com/mdanalysis/mdanalysisdata","last_synced_at":"2026-04-03T03:06:37.719Z","repository":{"id":33265105,"uuid":"147885122","full_name":"MDAnalysis/MDAnalysisData","owner":"MDAnalysis","description":"Access to data for workshops and extended tests of 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MDAnalysisData\n\n[![Build Status](https://github.com/MDAnalysis/MDAnalysisData/actions/workflows/gh-ci.yml/badge.svg)](https://github.com/MDAnalysis/MDAnalysisData/actions/workflows/gh-ci.yml)\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). This location can be changed by\nsetting the environment variable `MDANALYSIS_DATA`, for instance\n```bash\nexport MDANALYSIS_DATA=/tmp/MDAnalysis_data\n```\n\nThe location of the data directory can be obtained with\n```python\nMDAnalysisData.base.get_data_home()\n```\n\nIf the data directory is removed then data are downloaded again. Data\nfile integrity is checked with a SHA256 checksum when the file is\ndownloaded.\n\nThe data directory can we wiped with the function\n```python\nMDAnalysisData.base.clear_data_home()\n```\n\n## Contributing new datasets\n\nPlease add new datasets to MDAnalysisData. See [Contributing new\ndatasets](https://www.mdanalysis.org/MDAnalysisData/contributing.html)\nfor details, but in short:\n\n1. raise an issue in the [issue\n   tracker](https://github.com/MDAnalysis/MDAnalysisData/issues) describing\n   what you want to add; this issue will become the focal point for discussions\n   where the developers can easily give advice\n2. deposit data in an archive under an [Open\n   Data](https://opendatacommons.org/) compatible license (CC0 or\n   CC-BY preferred)\n3. write accessor code in MDAnalysisData\n\n\n## Credits\n\nThis package is modelled after\n[sklearn.datasets](http://scikit-learn.org/stable/modules/classes.html#module-sklearn.datasets). It\nuses code from `sklearn.datasets` (under the [BSD 3-clause\nlicense](https://github.com/scikit-learn/scikit-learn/blob/master/COPYING)).\n\nNo data are included; please see the `DESCR` attribute for each data\nset for authorship, citation, and license information for the data.\n\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmdanalysis%2Fmdanalysisdata","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmdanalysis%2Fmdanalysisdata","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmdanalysis%2Fmdanalysisdata/lists"}