Peter Kraus^1,2*, Edan Bainglass^3*, Francisco F. Ramirez^4*, Enea Svaluto-Ferro^1*, Loris Ercole^4*, Benjamin Kunz^1*, Sebastiaan P. Huber^4*, Nukorn Plainpan^1*, Nicola Marzari^3,4*, Corsin Battaglia^1,5,6*, Giovanni Pizzi^3,4*

1 Materials for Energy Conversion, Empa, Überlandstr. 129, 8600 Dübendorf, Switzerland

2 Technische Universität Berlin, Centre for Advanced Ceramic Materials, Hardenbergstr. 40, 10623 Berlin, Germany

3 Laboratory for Materials Simulations (LMS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5232 Villigen, Switzerland

4 Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

5 ETH Zurich, Department of Information Technology and Electrical Engineering, Gloriastrasse 35, 8092 Zurich

6 Institute of Materials (IMX), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

* Corresponding authors emails: peter.kraus@ceramics.tu-berlin.de, edan.bainglass@psi.ch, ramirezfranciscof@gmail.com, enea.svaluto@empa.ch, loris.ercole@gmail.com, benjamin.kunz@empa.ch, mail@sphuber.net, nukorn.plainpan@empa.ch, nicola.marzari@epfl.ch, corsin.battaglia@empa.ch, giovanni.pizzi@psi.ch

DOI10.24435/materialscloud:vx-ew [version v2]

Publication date: Feb 29, 2024

How to cite this record

Peter Kraus, Edan Bainglass, Francisco F. Ramirez, Enea Svaluto-Ferro, Loris Ercole, Benjamin Kunz, Sebastiaan P. Huber, Nukorn Plainpan, Nicola Marzari, Corsin Battaglia, Giovanni Pizzi, A bridge between trust and control: Computational workflows meet automated battery cycling, Materials Cloud Archive 2024.38 (2024), https://doi.org/10.24435/materialscloud:vx-ew

Description

Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a 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.

Materials Cloud sections using this data

Files

File name	Size	Description
aurora.aiida MD5md5:30383f18ab7cbe522fe531e56f63f67b Open this AiiDA archive on renkulab.io (https://renkulab.io/)	227.1 MiB	An exported AiiDA archive of the sample batch submitted through the app
eclab.aiida MD5md5:5f0a30bfc2bf415daea3f11488e09eae Open this AiiDA archive on renkulab.io (https://renkulab.io/)	81.9 MiB	An exported AiiDA archive of experiment provenance generated from raw results data produced by EC-lab
aurora_robot_output.csv MD5md5:3c31da4e4e9d7b2f584addc9d9ee2f20	5.5 KiB	The robot output for the batch submitted through the app
eclab_robot_output.csv MD5md5:d79f1a191cf4c41faded260f5457869a	5.4 KiB	The robot output for the batch submitted through EC-lab
eclab_mpr.zip MD5md5:1e7b5705100febd1478bf1bb78df845a	326.1 MiB	A zipped archive of raw .mpr files produced by EC-lab
eclab_json.zip MD5md5:f85e1de96d0633a88fd4bf909ddd915c	408.2 MiB	A zipped archive of the raw .mpr files converted into .json files by the tools used in tomato
README.md MD5md5:c3b2394f79b61921fdfc1e573ee494b0	4.3 KiB	Description of uploaded files, including instructions on how to explore the provided archives

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Robot Battery Cycling Workflow MARVEL BIG-MAP Aurora PREMISE