/optimade-scripts

Primary LanguageShellMIT LicenseMIT

optimade-scripts

A set of simple shell scripts to query various databases using the OPTIMADE interface. Essentially a shell-based OPTIMADE client.

The 'optimade-query' script fetches structures from the OPTIMADE-supporting databases using the OPTIMADE [1,2] interface.

The script accepts any OPTIMADE Filter expression as an argument.

USAGE: optimade-query 'elements+HAS+ALL+"Mg","O"+AND+nelements=2'

Refs.:

  1. OPTIMADE intreface specification (2022) URL: https://github.com/Materials-Consortia/OPTIMADE [accessed: 2022-05-30T10:14+03:00]

  2. Andersen, Casper W. et al. OPTIMADE, an API for exchanging materials data (2021) Scientific Data , Vol. 8, No. 1 Springer Science and Business Media LLC p. 1-10, DOI: https://doi.org/10.1038/s41597-021-00974-z