comparison pm_asephonons.xml @ 4:b47a2fd2b10f draft default tip

planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_asephonons commit 389608650050596b28bc0c055de9f98c513a6f65

3:fd28cbdb134e

<tool id="pm_asephonons" name="PyMuonSuite Phonons" version="@PYMUONSUITE_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT">
    <description>calculate phonons using ASE and DFTB+</description>
    <macros>
        <!-- version of this tool wrapper (integer) -->
        <token name="@WRAPPER_VERSION@">0</token>
        <import>muon_macros.xml</import>
    </macros>
    <creator>
        <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/>
        <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>

                <param name="structure" type="data" format="cell, cif, extxyz, xyz" label="Structure file" help="The structure to generate the phonon report from. Accepted file types: CELL, CIF, XYZ (standard or extended)."/>
            </when>
        </conditional>
    </inputs>
    <outputs>
        <data label="phonons outputs of $pbc.structure.name" name="phonon_outputs" format="zip" from_work_dir="out_zip.zip"/>
        <data label="phonon report for $pbc.structure.name" name="phonon_report" format="txt" from_work_dir="phonon_report.txt"/>
    </outputs>
    <tests>
        <test expect_num_outputs="2">
            <param name="name" value="Si"/>
            <param name="dftb_set" value="pbc-0-3"/>

4:b47a2fd2b10f

<tool id="pm_asephonons" name="PyMuonSuite Phonons" version="@PYMUONSUITE_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT">
    <description>calculate phonons using ASE and DFTB+</description>
    <macros>
        <!-- version of this tool wrapper (integer) -->
        <token name="@WRAPPER_VERSION@">1</token>
        <import>muon_macros.xml</import>
    </macros>
    <creator>
        <person givenName="Jyothish" familyName="Thomas" identifier="https://orcid.org/0000-0003-4724-6924"/>
        <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>

                <param name="structure" type="data" format="cell, cif, extxyz, xyz" label="Structure file" help="The structure to generate the phonon report from. Accepted file types: CELL, CIF, XYZ (standard or extended)."/>
            </when>
        </conditional>
    </inputs>
    <outputs>
        <data label="phonons outputs on ${on_string}" name="phonon_outputs" format="zip" from_work_dir="out_zip.zip"/>
        <data label="phonon report on ${on_string}" name="phonon_report" format="txt" from_work_dir="phonon_report.txt"/>
    </outputs>
    <tests>
        <test expect_num_outputs="2">
            <param name="name" value="Si"/>
            <param name="dftb_set" value="pbc-0-3"/>