{
    "info": {
        "author": "Leopold Talirz",
        "author_email": "leopold.talirz@epfl.ch",
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        "classifiers": [
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        "description": "[![Build Status](https://travis-ci.org/ltalirz/aiida-zeopp.svg?branch=master)](https://travis-ci.org/ltalirz/aiida-zeopp)\n[![Coverage Status](https://coveralls.io/repos/github/ltalirz/aiida-zeopp/badge.svg?branch=master)](https://coveralls.io/github/ltalirz/aiida-zeopp?branch=master)\n[![Docs status](https://readthedocs.org/projects/aiida-zeopp/badge)](http://aiida-zeopp.readthedocs.io/)\n[![PyPI version](https://badge.fury.io/py/aiida-zeopp.svg)](https://badge.fury.io/py/aiida-zeopp)\n\n# aiida-zeopp\n\nAiiDA plugin for [Zeo++](http://www.zeoplusplus.org/)\n\n## Installation\n\n```shell\npip install aiida-zeopp\nreentry scan\nverdi quicksetup  # better to set up a new profile\nverdi calculation plugins  # should now show your calclulation plugins\n```\n\n## Features\n\n * Add input structure in CIF format\n  ```python\n  CifData = DataFactory('cif')\n  inputs['structure'] = CifData(file='/path/to/file')\n  ```\n * Specify command line options using a python dictionary and `NetworkParameters`\n  ```python\n  d = { 'sa': [1.82, 1.82, 1000], 'volpo': [1.82, 1.82, 1000], 'chan': 1.2 }\n  NetworkParameters = DataFactory('zeopp.parameters')\n  inputs['parameters'] = NetworkParameters(dict=d)\n  ```\n * `NetworkParameters` validates the command line options using [voluptuous](https://github.com/alecthomas/voluptuous).\n   Find out about supported options:\n  ```python\n  NetworkParameters = DataFactory('zeopp.parameters')\n  print(NetworkParameters.schema)\n  ```\n * Add alternative atomic radii file\n  ```python\n  SinglefileData = DataFactory('singlefile')\n  inputs['atomic_radii'] = SinglefileData(file='/path/to/file')\n  ```\n\n## Examples\n\nSee `examples` folder for complete examples of setting up a calculation.\n\n```shell\nverdi daemon start         # make sure the daemon is running\ncd examples\nverdi run examples/example_01.py  # runs test calculatio\n```\n\n## Tests\n\n`aiida_zeopp` comes with a number of tests that are run at every commit.\n\nThe following will discover and run all unit tests:\n```shell\npip install -e .[testing]\npytest\n```\n\n## Analyzing output\n\n```shell\n$ verdi process show 88\n-----------  ------------------------------------------------------------------------------\ntype         NetworkCalculation\npk           88\nuuid         deb63433-4dcd-4ca1-9165-cb97877496b3\nlabel        aiida_zeopp example calculation\ndescription  Converts .cif to .cssr format, computes surface area, pore volume and channels\nctime        2018-11-19 09:12:55.259776+00:00\nmtime        2018-11-19 09:15:15.708275+00:00\ncomputer     [1] localhost\ncode         network\n-----------  ------------------------------------------------------------------------------\n##### INPUTS:\nLink label      PK  Type\n------------  ----  -----------------\nparameters      87  NetworkParameters\nstructure       86  CifData\n##### OUTPUTS:\nLink label           PK  Type\n-----------------  ----  --------------\nremote_folder        89  RemoteData\nretrieved            90  FolderData\nstructure_cssr       91  SinglefileData\noutput_parameters    92  ParameterData\n\n$ verdi calcjob res 88\n{\n  \"ASA_A^2\": 3532.09,\n  \"ASA_m^2/cm^3\": 1932.13,\n  \"ASA_m^2/g\": 2197.86,\n  \"Channel_surface_area_A^2\": 3532.09,\n  \"Channels\": {\n    \"Dimensionalities\": [\n      3\n    ],\n    \"Largest_free_spheres\": [\n      6.74621\n    ],\n    \"Largest_included_free_spheres\": [\n      13.1994\n    ],\n    \"Largest_included_spheres\": [\n      13.1994\n    ]\n  },\n  \"Density\": 0.879097,\n  \"Input_chan\": 1.2,\n  \"Input_cssr\": true,\n  \"Input_sa\": [\n    1.82,\n    1.82,\n    1000\n  ],\n  \"Input_structure_filename\": \"HKUST-1.cif\",\n  \"Input_volpo\": [\n    1.82,\n    1.82,\n    1000\n  ],\n  \"NASA_A^2\": 0.0,\n  \"NASA_m^2/cm^3\": 0.0,\n  \"NASA_m^2/g\": 0.0,\n  \"Number_of_channels\": 1,\n  \"Number_of_pockets\": 0,\n  \"POAV_A^3\": 9049.01,\n  \"POAV_Volume_fraction\": 0.495,\n  \"POAV_cm^3/g\": 0.563078,\n  \"PONAV_A^3\": 0.0,\n  \"PONAV_Volume_fraction\": 0.0,\n  \"PONAV_cm^3/g\": 0.0,\n  \"Pocket_surface_area_A^2\": 0.0,\n  \"Unitcell_volume\": 18280.8\n}\n\n$ verdi calcjob outputls 88\n_scheduler-stderr.txt\n_scheduler-stdout.txt\nout.chan\nout.cssr\nout.sa\nout.volpo\n\n$ verdi calcjob outputcat 88 -p out.sa\n@ out.sa Unitcell_volume: 18280.8   Density: 0.879097   ASA_A^2: 3532.09 ASA_m^2/cm^3: 1932.13 ASA_m^2/g: 2197.86 NASA_A^2: 0 NASA_m^2/cm^3: 0 NASA_m^2/g: 0\nNumber_of_channels: 1 Channel_surface_area_A^2: 3532.09\nNumber_of_pockets: 0 Pocket_surface_area_A^2:\n```\n\n## License\n\nMIT\n\n## Contact\nleopold.talirz@gmail.com",
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