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Add news post about PWD preprint (#98)
To fix linkcheck: * Add eosc-hub.eu to linkcheck_ignore * materialscloud.org/explore -> materialscloud.org/explore/menu to see if fixes exceeding redirects.
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docs/conf.py

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r"https://www.tara.tcd.ie/handle/2262/91467",
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r"https://juser.fz-juelich.de/record/873744",
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r"https://openbis.ch", # Not accessibla as of 06-06-2025. Might come back
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r"https://www.eosc-hub.eu/", # Privacy warning when accessing manually
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]
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aiida_ignore_event_checks = [
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---
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blogpost: true
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category: News
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tags: article
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date: 2025-05-26
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---
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# Preprint published: A Python workflow definition for computational materials design
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We're excited to announce the submission of our [paper preprint](https://arxiv.org/abs/2505.20366) titled "A Python workflow definition for computational materials design" to arXiv.
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In this joint effort, together with developers from the [pyiron](https://github.com/pyiron) and [jobflow](https://github.com/materialsproject/jobflow) workflow managers, we define a common format that allows sharing workflows between the different frameworks.
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To achieve this, the following three workflow ingredients are required:
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1. a conda environment that specifies the software dependencies,
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1. a Python module that contains the Python functions represented as nodes in the workflow graph, and
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1. a workflow graph stored in the JavaScript Object Notation (JSON).
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This means that, a workflow defined by the execution of Python functions, can therefore be:
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1. transformed into any of the workflow representations provided by the three worfklow managers (aiida, jobflow, pyiron),
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1. exported to the common, shared format, and, finally,
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1. executed by any of the other workflow managers.
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On our side, this has been made possible by the [`aiida-workgraph`](https://github.com/aiidateam/aiida-workgraph/) package, that allows for the flexible and dynamic construction of AiiDA workflows.
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You can find the code and documentation in the corresponding `Python Workflow Definition` [GitHub organization](https://github.com/pythonworkflow).
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Happy computing!
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The AiiDA team

docs/sections/about.md

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- **Advanced queries**: AiiDA’s query language enables fast graph queries on millions of nodes.
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- **Plugin interface**: AiiDA can support via plugins any computational code and data analytics tool, data type, scheduler, connection mode, etc. (see [public plugin repository](https://aiidateam.github.io/aiida-registry/))
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- **HPC interface**: AiiDA can seamlessly deal with heterogeneous and remote computing resources; it works with many schedulers out of the box (SLURM, PBS Pro, torque, SGE or LSF).
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- **Open science**: AiiDA allows to export both full databases and selected subsets, to be shared with collaborators or made available and browsable online on the [Archive](https://archive.materialscloud.org/) and [Explore](https://www.materialscloud.org/explore) sections of [Materials Cloud](https://www.materialscloud.org/).
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- **Open science**: AiiDA allows to export both full databases and selected subsets, to be shared with collaborators or made available and browsable online on the [Archive](https://archive.materialscloud.org/) and [Explore](https://www.materialscloud.org/explore/menu) sections of [Materials Cloud](https://www.materialscloud.org/).
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- **Open source**: AiiDA is released under the MIT open-source license.
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## Features

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