workflow.xml

<tool id='alphafold_notebook_demo' name='alphafold_notebook_demo'>
  <command interpreter='parsl-nb'>main.ipynb</command>
  <inputs>
    <section name='geometry' type='section' title='Runtime Parameters' expanded='true'>
      <param name='npart' label='Number of Particles' type='text' value='25:50:25' width='50%' help='Whitespace delimited or range/step (e.g. min:max:step)' argument='input'></param>
      <param name='steps' label='Timesteps' type='text' value='3000:6000:3000' width='50%' help='Whitespace delimited or range/step (e.g. min:max:step)' argument='input'></param>
      <param name='mass' label='Particle Mass' type='text' value='0.01:0.02:0.01' width='50%' help='Whitespace delimited or range/step (e.g. min:max:step)' argument='input'></param>
      <param name='trsnaps' label='Frames' type='text' value='5:10:5' width='50%' help='Whitespace delimited or range/step (e.g. min:max:step)' argument='input'></param>
    </section>
    <param name='casename' label='Case Name' type='text' value='MD-Lite-Sweep' width='30%_none'></param>
  </inputs>
  <outputs>
    <data name='csv' format='csv' label='${casename}-CSV'></data>
    <data name='html' format='html' label='${casename}-HTML'></data>
  </outputs>
</tool>