Materials-Consortia/optimade-maker: v0.9.0

Tools for making OPTIMADE APIs from various formats of structural data (e.g. an archive of CIF files). This repository contains the src/optimade-maker Python package and the corresponding CLI tool optimake, which together provide this functionality. Features include definition of a config file format (optimade.yaml) for annotating data archives to be used in the OPTIMADE ecosystem; conversion of the raw data into corresponding OPTIMADE types using pre-existing parsers (e.g., ASE for structures); conversion of the annotated data archive into the OPTIMADE JSON Lines file format (spec) that can be ingested into a database and used to serve a full OPTIMADE API. serving either an annotated data archive or a JSON Lines file as an OPTIMADE API (using the optimade-python-tools reference server implementation).