Workflow search

The current search interface does not yet support the explicit search for specific workflows. In order to add these, the following should be done:

  • Add a new filter menu "Properties/Workflow"
  • Add filtering and statistics for the following workflows:
    • Geometry optimization
    • Molecular dynamics
    • Phonons
    • Elastic constants
    • Single point
  • Create more detailed subsection for geometry optimization containing sliders for final_energy_maximum, final_force_maximum, final_displacement_maximum. Ensure that these are created and indexed.
  • Optimize terms aggregations by utilizing the ES include-option. With this option, all aggregations that target a subset of a specific metainfo (e.g. the new workflow filter that tries to find relevant definitions within metadata.quantitites) will be much more optimized as they don't have to gather aggregations for all terms.
  • Add the searchable geometry optimization filters (final_energy_difference etc.) to be shown in the overview page.
Edited Jan 19, 2022 by Lauri Himanen
Assignee Loading
Time tracking Loading