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jan-janssen merged 3 commits into from
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4 changes: 2 additions & 2 deletions CITATION.cff
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Expand Up @@ -34,7 +34,7 @@ authors:
orcid: "https://orcid.org/0000-0002-7903-2472"
title: "A Python workflow definition for computational materials design"
version: 0.1.1
doi: 10.5281/zenodo.15516180
date-released: 2025-05-26
doi: 10.1039/D5DD00231A
date-released: 2025-10-25
license: bsd-3-clause
url: "https://github.com/pythonworkflow/python-workflow-definition"
3 changes: 2 additions & 1 deletion README.md
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@@ -1,13 +1,14 @@
# Python Workflow Definition
[![Pipeline](https://github.com/pythonworkflow/python-workflow-definition/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pythonworkflow/python-workflow-definition/actions/workflows/pipeline.yml)
[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/pythonworkflow/python-workflow-definition/HEAD)
[![arXiv](https://img.shields.io/badge/arXiv-2505.20366-b31b1b.svg)](https://arxiv.org/abs/2505.20366)
[![DOI](https://zenodo.org/badge/945869529.svg)](https://doi.org/10.5281/zenodo.15516179)

## Definition
In the Python Workflow Definition (PWD) each node represents a Python function, with the edges defining the connection
between input and output of the different Python functions.

Published in: [J. Janssen, J. George, J. Geiger, M. Bercx, X. Wang, C. Ertural, J. Schaarschmidt, A.M. Ganose, G. Pizzi, T. Hickel and J. Neugebauer. A python workflow definition for computational materials design. Digital Discovery, 2025](https://doi.org/10.1039/D5DD00231A)

## Format
Each workflow consists of three files, a Python module which defines the individual Pythons, a JSON file which defines
the connections between the different Python functions and a conda environment file to define the software dependencies.
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