Pipeline Pilot is a workflow system with different applications in cheminformatics, laboratories, materials modeling, and simulations. Pipeline Pilot enables automation of calculations from the 3DS software family as well as the visualization and reporting of results. Research workflows are orchestrated similar to the way it is done by HELAO with the addition of being able to graphically compose a workflow from hundreds of different configurable components as shown in Figure . The workflow queries FINALES through the API and identifies pending requests not yet passed to the simulation cluster. The workflow extracts relevant input data for the molecular dynamics simulations from the simulation request and submits the calculations as jobs onto different high-performance computing (HPC) clusters. Finally, results are formatted for reporting them to FINALES. The metadata, such as trajectories can also be sent simultaneously to the Materials Cloud archive. This protocol runs asynchronously in specific time intervals, and each request is treated independently for querying, simulation and posting. The core calculations of the workflow are performed in the RunParallel Jobs on Cluster component, which contains a complete workflow to calculate the ionic transport coefficients of a given electrolyte composition . Briefly, this calculation proceeds by building an Amorphous Cell of the molecular liquid. It then runs an initialization stage NVT molecular dynamics run followed by an NPT run for 250 ns each to thermalize the system and to obtain an estimate for the density. This is followed by a 2000 ns sampling simulation and an automatic analysis of the diffusion coefficients, conductivities, and transfer numbers for all ionic species in the system as described in detail in Hanke et al. . In addition, the radial density function is computed, which provides a detailed picture of the molecular structure of the liquid.