Metadata-Version: 2.1
Name: optimade-client
Version: 2020.10.29
Summary: Voilà/Jupyter client for searching through OPTIMADE databases.
Home-page: https://github.com/CasperWA/voila-optimade-client
Author: Casper Welzel Andersen
Author-email: casper.andersen@epfl.ch
License: MIT License
Description: # OPTIMADE client (in Voilà)
        
        [![Materials Cloud](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/CasperWA/voila-optimade-client/develop/docs/resources/mcloud_badge.json)](https://dev-tools.materialscloud.org/optimadeclient/)
        [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/CasperWA/voila-optimade-client/develop?urlpath=%2Fvoila%2Frender%2FOPTIMADE-Client.ipynb)
        
        Query for and import structures from [OPTIMADE](https://www.optimade.org) providers (COD, Materials Cloud, NoMaD, Materials Project, ODBX, OQMD, and more ...).
        
        Current supported OPTIMADE API versions: `1.0.0`, `1.0.0-rc.2`, `1.0.0-rc.1`, `0.10.1`
        
        ## Run the client
        
        This Jupyter-based app is intended to run either:
        
        - In [AiiDAlab](https://aiidalab.materialscloud.org) as well as inside a [Quantum Mobile](https://materialscloud.org/work/quantum-mobile) Virtual Machine;
        - As a [Materials Cloud tool](https://dev-tools.materialscloud.org/optimadeclient/);
        - As a standalone [MyBinder application](https://mybinder.org/v2/gh/CasperWA/voila-optimade-client/develop?urlpath=%2Fvoila%2Frender%2FOPTIMADE-Client.ipynb); or
        - As a standalone local application (see more information about this below).
        
        For AiiDAlab, use the App Store in the [Home App](https://github.com/aiidalab/aiidalab-home) to install it.
        
        ## Usage
        
        ### AiiDAlab
        
        To use the OPTIMADE structure importer in your own AiiDAlab application write the following:
        
        ```python
        from aiidalab_widget_base import OptimadeQueryWidget
        from aiidalab_widgets_base.viewers import StructureDataViewer
        from ipywidgets import dlink
        
        structure_query = OptimadeQueryWidget()
        structure_viewer = StructureDataViewer()
        
        # Save to `_` in order to suppress output
        _ = dlink((structure_query, 'structure'), (structure_viewer, 'structure'))
        
        display(structure_query)
        display(structure_viewer)
        ```
        
        This will immediately display a query widget with a dropdown of current structure databases that implements the OPTIMADE API.
        
        Then you can filter to find a family of structures according to elements, number of elements, chemical formula, and more.
        See the [OPTIMADE API specification](https://github.com/Materials-Consortia/OPTiMaDe/blob/master/optimade.rst) for the full list of filter options and their description.
        
        In order to delve deeper into the details of a particular structure, you can also import and display `OptimadeResultsWidget`.  
        See the notebook [`OPTIMADE-Client.ipynb`](OPTIMADE-Client.ipynb) for an example of how to set up a general purpose OPTIMADE importer.
        
        #### Embedded
        
        The query widget may also be embedded into another app.  
        For this a more "minimalistic" version of the widget can be used by passing `embedded=True` upon initiating the widget, i.e., `structure_query = OptimadeQueryWidget(embedded=True)`.
        
        Everything else works the same - so you would still have to link up the query widget to the rest of your app.
        
        ### General Jupyter notebook
        
        The package's widgets can be used in any general Jupyter notebook as well as AiiDAlab.
        Example:
        
        ```python
        from optimade_client import
            OptimadeQueryProviderWidget,
            OptimadeQueryFilterWidget,
            OptimadeSummaryWidget
        from ipywidgets import dlink
        
        database_selector = OptimadeQueryProviderWidget()
        structure_query = OptimadeQueryFilterWidget()
        structure_viewer = OptimadeSummaryWidget()
        
        # Save to `_` in order to suppress output
        _ = dlink((database_selector, 'database'), (structure_query, 'database'))
        _ = dlink((structure_query, 'structure'), (structure_viewer, 'entity'))
        
        display(database_selector, structure_query, structure_viewer)
        ```
        
        This will use the package's own structure viewer and summary widget.
        
        Note, the `OptimadeQueryWidget` mentioned above is a special wrapper widget in AiiDAlab for the `OptimadeQueryProviderWidget` and `OptimadeQueryFilterWidget` widgets.
        
        ### Running application locally
        
        First, you will need to install the package either from [PyPI](https://pypi.org/project/optimade-client) or by retrieving the git repository hosted on [GitHub](https://github.com/CasperWA/voila-optimade-client).
        
        #### PyPI
        
        ```shell
        $ pip install optimade-client[server]
        ```
        
        #### GitHub
        
        ```shell
        $ git clone https://github.com/CasperWA/voila-optimade-client.git
        $ cd voila-optimade-client
        voila-optimade-client$ pip install .[server]
        ```
        
        Note, it is important to install the `server` extra in order to also install the `voila` package (and the `ase` package for a wider variety of download formats).
        
        To now run the application (notebook) [`OPTIMADE-Client.ipynb`](OPTIMADE-Client.ipynb) you can simply run the command `optimade-client` in a terminal and go to the printed URL (usually <http://localhost:8866>) or pass the `--open-browser` option to let the program try to automatically open your default browser.
        
        The application will be run in Voilà using Voilà's own `tornado`-based server.
        The configuration will automatically be copied to Jupyter's configuration directory before starting the server.
        
        ```shell
        $ optimade-client
        ...
        [Voila] Voilà is running at:
        http://localhost:8866/
        ...
        ```
        
        For a list of all options that can be passed to `optimade-client` use the `-h/--help` option.
        
        ## Contribute
        
        If you wish to contribute to the application, you can install it in "editable" mode by using the `-e` flag: `pip install -e .[dev]`.
        It is recommended that you use the GitHub-route mentioned above.
        
        You should also install `pre-commit` in the cloned git repository by running:
        
        ```shell
        voila-optimade-client$ pre-commit install
        ```
        
        To start making contributions, fork the repository and create PRs.
        
        ## Configuration (Voilà)
        
        For running the application (in Voilà) on Binder, the configuration file [`jupyter_config.json`](optimade_client/jupyter_config.json) can be used.  
        If you wish to start the Voilà server locally with the same configuration, either copy the [`jupyter_config.json`](optimade_client/jupyter_config.json) file to your Jupyter config directory, renaming it to `voila.json` or pass the configurations when you start the server using the CLI.
        
        > **Note**: `jupyter_config.json` is automatically copied over as `voila.json` when running the application using the `optimade-client` command.
        
        Locate your Jupyter config directory:
        
        ```shell
        $ jupyter --config-dir
        /path/to/jupyter/config/dir
        ```
        
        Example of passing configurations when you start the Voilà server using the CLI:
        
        ```shell
        $ voila --enable_nbextensions=True --VoilaExecutePreprocessor.timeout=180 "OPTIMADE-Client.ipynb"
        ...
        [Voila] Voilà is running at:
        http://localhost:8866/
        ...
        ```
        
        To see the full list of configurations you can call `voila` and pass `--help-all`.
        
        ## License
        
        MIT. The terms of the license can be found in the [LICENSE](LICENSE) file.
        
        ## Contact
        
        casper.andersen@epfl.ch  
        aiidalab@materialscloud.org
        
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: Framework :: Jupyter
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Database :: Front-Ends
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Widget Sets
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: dev
Provides-Extra: testing
Provides-Extra: server
