A bridge between trust and control: computational workflows meet automated battery cycling

P Kraus, E Bainglass, FF Ramirez… - Journal of Materials …, 2024 - pubs.rsc.org
P Kraus, E Bainglass, FF Ramirez, E Svaluto-Ferro, L Ercole, B Kunz, SP Huber, N Plainpan
Journal of Materials Chemistry A, 2024pubs.rsc.org
Compliance with good research data management practices means trust in the integrity of
the data, and it is achievable by full control of the data gathering process. In this work, we
demonstrate tooling which bridges these two aspects, and illustrate its use in a case study of
automated battery cycling. We successfully interface off-the-shelf battery cycling hardware
with the computational workflow management software AiiDA, allowing us to control
experiments, while ensuring trust in the data by tracking its provenance. We design user …
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by full control of the data gathering process. In this work, we demonstrate tooling which bridges these two aspects, and illustrate its use in a case study of automated battery cycling. We successfully interface off-the-shelf battery cycling hardware with the computational workflow management software AiiDA, allowing us to control experiments, while ensuring trust in the data by tracking its provenance. We design user interfaces compatible with this tooling, which span the inventory, experiment design, and result analysis stages. Other features, including monitoring of workflows and import of externally generated and legacy data are also implemented. Finally, the full software stack required for this work is made available in a set of open-source packages.
The Royal Society of Chemistry
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