Structure_creation.xml

<WaNoTemplate>
    <WaNoMeta>
        <Author>
            <Name> J. Schaarschmidt </Name>
        </Author>

        <Description>
            This script is designed for preparing structural data for calculations in Quantum Espresso. It allows setting up crystal lattice parameters and the k-point grid for electronic structure and material property calculations.
        </Description>

    </WaNoMeta>

    <WaNoRoot name="Structure_creation">
        <WaNoString name="element">Al</WaNoString>
        <WaNoString name="a">4.15</WaNoString>
        <WaNoBool name="cubic">true</WaNoBool>
    </WaNoRoot>

    <WaNoExecCommand>
        simstack_server_mamba_source
        eval "$(conda shell.bash hook)"
        conda activate qe
        python Structure_creation.py
    </WaNoExecCommand>

    <WaNoInputFiles>
        <WaNoInputFile logical_filename="Structure_creation.py">Structure_creation.py</WaNoInputFile>
    </WaNoInputFiles>

    <WaNoOutputFiles>
        <WaNoOutputFile>structure.xyz</WaNoOutputFile>
    </WaNoOutputFiles>
</WaNoTemplate>