Guide to computational schema plugins

NOMAD uses Schemas to define the data structures and organization of Processed Data. Schemas can be defined in yaml or Python formats. How to write a schema describes the basics of writing a schema, in the yaml format. Computational schemas in NOMAD have historically been written in Python. There are several existing computational schema plugin projects for reference:

• nomad-schema-plugin-run: contains schemas for standard processed computational data, stored in the run section within the NOMAD archive.

• nomad-schema-plugin-simulation-data: contains schemas for standard processed computational data, stored in the data section within the NOMAD archive.

• nomad-schema-plugin-simulation-workflow: contains schemas for standard computational workflows defined in NOMAD.

• nomad-normalizer-plugin-simulation-workflow: contains schemas for standard computational "normalized" data.

Guide to Computational MetaInfo describes how these schemas are used to organize standard computational data within an Entry in the NOMAD repository.