A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD

摘要: In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary decorate them with standardised metadata. However, there are a number technical practical challenges that this process difficult achieve in practice. Here the implementation protocol presented tag crystal structures their computed properties, without need human intervention curate data. This leverages capabilities AiiDA, an open-source platform manage automate workflows, TCOD, open-access database storing materials properties using well-defined exhaustive ontology. Based on these, complete procedure deposit data TCOD automated. All relevant metadata extracted from full provenance information AiiDA tracks stores automatically while managing calculations. Such also enables reproducibility field science. As proof concept, AiiDA–TCOD interface used 170 theoretical together graphs, consisting over 4600 nodes.