Relax_QE.xml

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

        <Description>
            This script is designed for the relaxation of crystal structures using Quantum Espresso, a package for performing electronic-structure calculations and materials modeling at the nanoscale.
        </Description>

    </WaNoMeta>

    <WaNoRoot name="Relax_QE">
        <WaNoFile logical_filename="structure.yml" name="Structure file">Structure file</WaNoFile>
    </WaNoRoot>

    <WaNoExecCommand>
        simstack_server_mamba_source
        conda activate qe
        python Relax_QE.py
    </WaNoExecCommand>

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

    <WaNoOutputFiles>
        <WaNoOutputFile>relax.pwi</WaNoOutputFile>
    </WaNoOutputFiles>
</WaNoTemplate>