pyiron/ironflow

Data from database

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In a Zoom meeting, Joerg brought up the idea of allowing input values to be pulled directly from existing database data, instead of being provided at runtime by the user or pulled from other node results. This will require ontological ideas to already permeate the pyiron database and be exploited in ironflow, but then lets us join pyiron's workflow power with its data sharing/storing power.

Desired behaviour:

  • A new FromDatabase node, which gets an output value selected from stored database data
  • The node has a GUI filtering system, which allows you to place conditions on the selected database object (e.g. structure contains aluminum, representation uses DFT, whatever...)
  • When this node's output is connected as input to another node, exploit ontological filtering to only show database objects which have output of the correct character (e.g. if you need a BulkModulus-type input, the FromDatabase node pre-filters so that you're only looking at Murnaghan jobs (or whatever else winds up holding bulk moduli)

This requires both the ontolgization of pyiron as well as implementation of #21 to be fully realized, but a much dumber version of the FromDatabase node that takes some sort of database path and output value and simply tries to grab it from HDF is an intermediate implementation that should already be possible to implement...