QE_jobs.xml

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

        <Description>
            This script is utilized to perform Quantum ESPRESSO (QE) calculations for two main types of jobs: relaxation of crystal structures and energy calculation.
        </Description>

    </WaNoMeta>

    <WaNoRoot name="QE_jobs">
        <WaNoFile logical_filename="structure.xyz" name="Structure file">Structure file</WaNoFile>

        <WaNoString name="kpts">3, 3, 3</WaNoString>

        <WaNoDropDown name="Type of job">
            <Entry id="0" chosen="True">Relaxation</Entry>
            <Entry id="1">Calculation energy</Entry>
        </WaNoDropDown>

        <WaNoFile logical_filename="structure_strain.traj" visibility_condition="'%s' == 'Calculation energy'"
        visibility_var_path="Type of job" name="Structure strain">Structure strain</WaNoFile>


        <WaNoBool name="Your path to the pseudopotential files" description="You can specify your own path to the pseudopotential files">False</WaNoBool>
        <WaNoString name="custom_pseudopotentials_path" visibility_condition="%s == True"
        visibility_var_path="Your path to the pseudopotential files">Enter the path to the pseudopotentials</WaNoString>


    </WaNoRoot>

    <WaNoExecCommand>
        simstack_server_mamba_source
        eval "$(conda shell.bash hook)"
        conda activate qe
        export PSEUDOPOTENTIALS_PATH="{{- wano.pseudopotentials_path -}}"
        python QE_jobs.py
    </WaNoExecCommand>

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

    <WaNoOutputFiles>
        <WaNoOutputFile>output.pwi</WaNoOutputFile>
        <WaNoOutputFile>output.pwo</WaNoOutputFile>
    </WaNoOutputFiles>
</WaNoTemplate>