Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

OPTIMADE, an API for exchanging materials data

“…Some databases listed in the catalogue are signalling the intent of future implementations, while others only have partial implementations of the OPTIMADE API, including JARVIS ( https://jarvis.nist.gov/optimade ) 14 and MatCloud ( https://matcloud.com.cn ) 15 . Some software frameworks, such as AiiDA 16 – 18 , also enable users to access their personal data through an OPTIMADE API, and therefore have a dedicated provider-specific ID, but no single official OPTIMADE implementation base URL.…”

“…This validator is run against the federated list of OPTIMADE providers every day, with a live dashboard indicating compliance with the specification at https://www.optimade.org/providers-dashboard/ , the source code for which can be found on GitHub ( https://github.com/Materials-Consortia/providers-dashboard ); a Python parser for the OPTIMADE filter language written with the Lark parsing library ( https://github.com/lark-parser/lark ); filter transformers from the abstract syntax tree to queries to popular database back-ends. Currently, the supported back-ends are MongoDB (via pymongo) ( https://github.com/mongodb ) and Elasticsearch ( https://github.com/elastic/elasticsearch ); adapter classes to interface with other popular libraries, namely pymatgen 24 , ASE 25 , AiiDA 16 – 18 and JARVIS 14 as well as converting OPTIMADE structures to the CIF 20 , XYZ, and more domain standardised file formats. …”

“…adapter classes to interface with other popular libraries, namely pymatgen 24 , ASE 25 , AiiDA 16 – 18 and JARVIS 14 as well as converting OPTIMADE structures to the CIF 20 , XYZ, and more domain standardised file formats.…”

Surfaxe: Systematic surface calculations

“…While these toolkits are extremely useful, surfaxe is distinct with its focus on the rigorous convergence of properties, the enabling of reproducible workflows, and the production of processed datasets and plots at the command line. Lastly, surfaxe is built on the pymatgen ecosystem, so full integration with the workflow packages FireWorks (Jain et al, 2015) and AiiDA (Uhrin et al, 2021) is possible for managing calculations on high-performance computing clusters.…”

MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software

“…In this work, we present a complete Python interface to Cassandra 7 . The new interface offers three major improvements compared with the current use paradigm: a simplified user experience for beginner and expert simulators alike, improved reproducibility and interoperability with other software packages via integration with the molecular simulation design framework (MoSDeF), 8–11 and the ability to create workflows for high‐throughput screening by leveraging other Python‐based tools such as Signac, 12,13 FireWorks, 14 or AiiDA 15 . We also note that this is not the first alternative interface to Cassandra.…”