From 24225cc21299907db0edc4291427090bfff59dcc Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 24 Oct 2025 06:06:22 +0200 Subject: [PATCH 1/3] Update README.md --- README.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 0d91d9b..d181582 100644 --- a/README.md +++ b/README.md @@ -1,13 +1,15 @@ # 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. +Publication: +* [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. From 69817f58d2fdfecf13513187e6644d7e9ed1eafe Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 24 Oct 2025 06:09:56 +0200 Subject: [PATCH 2/3] Update README.md --- README.md | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/README.md b/README.md index d181582..f9669c1 100644 --- a/README.md +++ b/README.md @@ -7,8 +7,7 @@ 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. -Publication: -* [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) +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 From 3389396972982361214563fbe44f1b0e7a1be973 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 24 Oct 2025 06:11:21 +0200 Subject: [PATCH 3/3] Update CITATION.cff --- CITATION.cff | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CITATION.cff b/CITATION.cff index e534244..a978932 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -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"