.zenodo.json

{
    "upload_type": "software",
    "language": "eng", 
    "title": "JuDFTteam/masci-tools: Material science tools", 
    "license": {
      "id": "MIT"
    }, 
    "access_right": "open", 
    "communities": [
      {
        "identifier": "compmatsci"
      }
    ], 
    "grants": [
      {
        "id": "824143" 
      }, 
      {
        "id": "676598" 
      }
    ], 
    "keywords": [
      "physics", 
      "materials science", 
      "electronic-structure", 
      "python", 
      "parsers", 
      "visualization", 
      "utility"
    ], 
    "creators": [
      {
        "orcid": "0000-0003-3558-9487", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Henning Janssen"
      }, 
      {
        "orcid": "0000-0001-5113-3119", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Johannes Wasmer"
      }, 
      {
        "orcid": "0000-0002-6196-2700", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Philipp R\u00fc\u00dfmann"
      }, 
      {
        "orcid": "0000-0001-7939-226X", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Jens Br\u00f6der"
      }, 
      {
        "orcid": "0000-0001-9078-0132", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Anoop Chandran"
      }, 
      {
        "orcid": "0000-0001-5034-159X", 
        "affiliation": "Sandvik Coromant", 
        "name": "Jonathan Chico"
      }, 
      {
        "orcid": "0000-0001-9130-0049", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Vasily Tseplyaev"
      }, 
      {
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Matthias Redies"
      }, 
      {
        "orcid": "0000-0002-3887-4040", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Stefan Rost"
      }, 
      {
        "orcid": "0000-0002-2248-1904", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Daniel Wortmann"
      }, 
      {
        "orcid": "0000-0001-9987-4733", 
        "affiliation": "Forschungszentrum J\u00fclich GmbH", 
        "name": "Stefan Bl\u00fcgel"
      }
    ], 
    "subjects": [
      {
        "term": "electronic structure", 
        "scheme": "url", 
        "identifier": "https://www.wikidata.org/wiki/Q5358432"
      }, 
      {
        "term": "materials informatics", 
        "scheme": "url", 
        "identifier": "https://www.wikidata.org/wiki/Q6786605"
      }
    ],
    "description": "<p><strong>This is a collection of tools, common things used by packages of materials science.</strong></p>\n\n<p>Feel free to contribute.</p>\n\n<p>Masci-tools, see <a href=\"https://github.com/JuDFTteam/masci-tools/blob/master/CHANGELOG.md\">CHANGELOG.md</a></p>\n\n<p>The code is hosted on GitHub at: https://github.com/JuDFTteam/masci-tools</p>\n\n<p>The documentation is hosted on https://masci-tools.readthedocs.io.</p>\n\n<p>Most functionality was developed for the use with the DFT codes developed at the Forschungszentrum J&uuml;lich (see http://judft.de, https://flapw.de and https://jukkr.fz-juelich.de for further information on the codes) and in the context of the AiiDA plugins for the Fleur program (https://github.com/JuDFTteam/aiida-fleur) and the KKR program (https://github.com/JuDFTteam/aiida-kkr).</p>\n\n<p><strong>Installation</strong></p>\n\n<blockquote>\n<p><br>\npip install masci-tools<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>`lxml`</li>\n\t<li>`h5py`</li>\n\t<li>`deepdiff`</li>\n\t<li>`humanfriendly` &nbsp;</li>\n\t<li>`matplotlib`</li>\n\t<li>`seaborn`</li>\n\t<li>`ase`</li>\n\t<li>`pymatgen`</li>\n\t<li>`mendeleev`</li>\n\t<li>`click`</li>\n\t<li>`click-completion`</li>\n\t<li>`PyYAML`</li>\n</ul>\n\n<p>It should not depend on `aiida-core`!</p>\n\n<p><strong>Layout of masci-tools</strong></p>\n\n<ul>\n\t<li>&nbsp;`io`: Contains methods to write certain files\n\t<ul>\n\t\t<li>`io.parsers`: Contains parsers of certain code output or input files</li>\n\t</ul>\n\t</li>\n\t<li>`testing`: Contains utilities/fixtures for testing that can be useful outside the package</li>\n\t<li>`util`: Contains rather low-level utility</li>\n\t<li>`tools`: Contains rather high-level utility which is rather complete</li>\n\t<li>`vis`: Contains a collection of matplotlib/bokeh methods used for plotting common results from material science simulations, e.g. bandstructures, DOS, ...</li>\n\t<li>`cmdline`: Contains a small click command line interface exposing some parts of the library</li>\n</ul>\n\n<p><strong>License</strong>:<br>\nmasci-tools is distributed under the terms and conditions of the MIT license which is specified in the `LICENSE.txt` file.</p>"
}