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Update zenodo.json
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broeder-j committed Sep 27, 2021
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{
"upload_type": "software",
"language": "eng",
"title": "JuDFTteam/aiida-fleur: AiiDA-FLEUR release v1.3.0",
"title": "JuDFTteam/aiida-fleur: AiiDA-FLEUR release v1.2.1",
"license": {
"id": "MIT"
},
"access_right": "open",
"communities": [
{
"id": "compmatsci"
}
],
"access_right": "open",
"grants": [
{
"id": "824143"
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"identifier": "https://www.wikidata.org/wiki/Q6786605"
}
],
"resource_type": {
"type": "software",
"title": "Software"
},
"description": "<p><strong> This software contains a plugin that enables the usage of the all-electron DFT FLEUR program with the AiiDA framework.</strong></p>\n\n<p>Feel free to contribute.</p>\n\nThe code is hosted on GitHub at: https://github.com/JuDFTteam/aiida-fleur</p>\n\n<p>The documentation is hosted on https://aiida-fleur.readthedocs.io.</p>\n\n<p>Most functionality and workflows was developed for the use with the DFT program FLEUR developed at the Forschungszentrum J&uuml;lich (see http://judft.de, https://flapw.de for further information on the codes) and in the context of the AiiDA framework (https://aiida.net).</p>\n\n<p><strong>Installation</strong></p>\n\n<blockquote>\n<p><br>\npip install aiida-core<br>\n&nbsp;</p>\n</blockquote>\n\n<p><strong>Dependencies</strong></p>\n\n<p>These python packages are needed:</p>\n\n<ul>\n\t<li>`aiida-core[atomic_tools]`</li>\n\t<li>`masci-tools`</li>\n\t<li>`lxml`</li>\n\t<li>`pyhull` &nbsp;</li>\n\t<li>`sympy`</li>\n\t<li>`numpy`</li>\n\t<li>`future`</li>\n\t<li>`pyhull`</li>\n\t<li>`sqlalchemy<1.4`</li>\n</ul>\n\n<p><strong>Layout of aiida-fleur</strong></p>\n\n<ul>\n\t<li>&nbsp;`calculation`: Contains AiiDA job calculation plugins for the inpgen code and the FLEUR code.\n\t<ul>\n\t<li>`cmdline`: Contains files for the commandline interface.</li>\n\t</ul>\n\t</li>\n\t<li>`tests`: auto tests of `aiida-fleur` functions</li>\n\t<li>`common`: Contains base classes and constants which are used throughout the package.</li>\n\t<li>`data`: Contains AiiDA data plugins specific to FLEUR.</li>\n\t<li>`parsers`: Contains parser AiiDA plugins for the job calculation plugins.</li>\n\t<li>`tools`: Contains basic utility and high level utility which is rather complete</li>\n\t<li>`workflows`: Contains a collection of AiiDA workchains (workflows) specific to FLEUR which have HPC and HTC capabilties with full provenance tracking. </li>\n</ul>\n\n<p><strong>License</strong>:<br>\naiida-fleur is distributed under the terms and conditions of the MIT license which is specified in the `LICENSE` file.</p>"
}

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