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A Python workflow definition for computational materials design

  • Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this challenge, we introduce here the Python Workflow Definition (PWD) as a workflow exchange format to share workflows between Python-based WfMS, currently AiiDA, jobflow, and pyiron. This development is motivated by the similarity of these three Python-based WfMS, that represent the different workflow steps and data transferred between them as nodes and edges in a graph. With the PWD, we aim at fostering the interoperability and reproducibility between the different WfMS in the context of Findable, Accessible, Interoperable, Reusable (FAIR) workflows. To separate the scientific from the technical complexity, the PWD consists of three components: (1) a conda environment that specifies the software dependencies, (2) a Python module that contains the PythonNumerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this challenge, we introduce here the Python Workflow Definition (PWD) as a workflow exchange format to share workflows between Python-based WfMS, currently AiiDA, jobflow, and pyiron. This development is motivated by the similarity of these three Python-based WfMS, that represent the different workflow steps and data transferred between them as nodes and edges in a graph. With the PWD, we aim at fostering the interoperability and reproducibility between the different WfMS in the context of Findable, Accessible, Interoperable, Reusable (FAIR) workflows. To separate the scientific from the technical complexity, the PWD consists of three components: (1) a conda environment that specifies the software dependencies, (2) a Python module that contains the Python functions represented as nodes in the workflow graph, and (3) a workflow graph stored in the JavaScript Object Notation (JSON). The first version of the PWD supports directed acyclic graph (DAG)-based workflows. Thus, any DAG-based workflow defined in one of the three WfMS can be exported to the PWD and afterwards imported from the PWD to one of the other WfMS. After the import, the input parameters of the workflow can be adjusted and computing resources can be assigned to the workflow, before it is executed with the selected WfMS. This import from and export to the PWD is enabled by the PWD Python library that implements the PWD in AiiDA, jobflow, and pyiron.zeige mehrzeige weniger

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Metadaten
Autor*innen:Jan Janssen, Janine GeorgeORCiD, Julian Geiger, Marnik Bercx, Xing Wang, Christina Ertural, Jörg Schaarschmidt, Alexander Miguel Ganose, Giovanni Pizzi, Tilmann HickelORCiD, Jörg Neugebauer
Dokumenttyp:Zeitschriftenartikel
Veröffentlichungsform:Verlagsliteratur
Sprache:Englisch
Titel des übergeordneten Werkes (Englisch):Digital Discovery
Jahr der Erstveröffentlichung:2025
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.4 Materialinformatik
6 Materialchemie / 6.6 Digitale Materialchemie
Veröffentlichende Institution:Bundesanstalt für Materialforschung und -prüfung (BAM)
Verlag:Royal Society of Chemistry (RSC)
Erste Seite:1
Letzte Seite:14
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:Automation; FAIR Workflows; Materials Acceleration Platforms; Worklows
Themenfelder/Aktivitätsfelder der BAM:Material
Material / Materialdesign
DOI:10.1039/D5DD00231A
URN:urn:nbn:de:kobv:b43-643325
ISSN:2635-098X
Verfügbarkeit des Dokuments:Datei für die Öffentlichkeit verfügbar ("Open Access")
Lizenz (Deutsch):License LogoCreative Commons - Namensnennung 3.0
Datum der Freischaltung:13.10.2025
Referierte Publikation:Ja
Datum der Eintragung als referierte Publikation:27.10.2025
Schriftenreihen ohne Nummerierung:Wissenschaftliche Artikel der BAM
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