<tool id="cif2cell" name="cif2cell" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.01">
    <description>convert .cif file to .cell</description>
    <macros>
        <!-- version of underlying tool (PEP 440) -->
        <token name="@TOOL_VERSION@">2.0.0a3</token>
        <!-- version of this tool wrapper (integer) -->
        <token name="@WRAPPER_VERSION@">0</token>
    </macros>
    <creator>
        <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/>
        <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
        <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
    </creator>
    <requirements>
        <requirement type="package" version="2.0.0a3">cif2cell</requirement>
    </requirements>
    <command detect_errors="exit_code"><![CDATA[
        cif_structure_name=\$(sed 's/ //g' <<< "$cif_structure.name") &&
        ln -s $cif_structure \$cif_structure_name &&
        cif2cell -f \$cif_structure_name -p castep -o out.cell
    ]]></command>
    <inputs>
        <param type="data" name="cif_structure" format="cif" label="Structure file to Convert (.cif)" />
    </inputs>
    <outputs>
        <data label="Conversion of $cif_structure.name to .cell" name="out_cell" format="cell" from_work_dir="out.cell" />
    </outputs>
    <tests>
        <test>
            <param name="cif_structure" value="Si.cif" ftype="cif" />
            <output name="out_cell" file="Si_out.cell" compare="diff" lines_diff="2" ftype="cell" />
        </test>
        <test>
            <param name="cif_structure" value="diamond.cif" ftype="cif" />
            <output name="out_cell" file="diamond_out.cell" compare="diff" lines_diff="2" ftype="cell" />
        </test>
    </tests>
    <help><![CDATA[
        usage: cif2cell -f file.cif -p castep -o file.cell

        Given an input .cif structure file, convert to equivalent .cell structure file.
        Uses electronic structure program 'castep'
    ]]></help>
    <citations>
        <citation type="bibtex">
            @article{cif2cell,
                author = {Torbj\"orn Bj\"orkman},
                title = {CIF2Cell: Generating geometries for electronic structure programs},
                journal = {Computer Physics Communications},
                volume = {182},
                number = {5},
                pages = {1183 - 1186},
                year = {2011},
                issn = {0010-4655},
                doi={10.1016/j.cpc.2011.01.013},
                URL={
                    http://www.sciencedirect.com/science/article/pii/S0010465511000336
                }
            }
        </citation>
    </citations>
</tool>