#pyiron
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molecularxtal.bsky.social
I am on a workshop where we discussed different workflow systems (pyiron, atomate2 and aiida). Really interesting to talk to developers and advanced users about it!
November 1, 2023 at 6:44 AM
nfdi.de
#NFDI #NFDIMatWerk #ResearchData #FAIRData #MaterialsScience #MaterialsResearch #ResearchDataManagement #OpenScience #DigitalResearch #ElectronicStructure #PhaseDiagrams #pyiron #calphy
August 20, 2026 at 10:07 AM
nfdi.de
🚀Accelerating materials modelling with automation🚀

Pyiron streamlines the entire development process of Machine Learning potentials.

Link for the Tool: github.com/pyiron#pyiro...

#NFDI #FAIRdata #MaterialsScience #DigitalResearch #DigitalWorkflows #OpenScience
Graphic titled “NFDI Success Stories.” The text reads: “Pyiron accelerates Machine Learning development. Pyiron’s automated workflows accelerate the development of machine-learning potentials across embedded-atom models, neural-network, and atomic cluster expansions.” On the right side, there is a blue circular icon with a white gear symbol. Background shows a faint image of hands and digital circuit patterns.
November 26, 2025 at 10:31 AM
nfdi.de
🧩The Demonstrator of NFDI-Matwerk translating electronic structure into phase diagrams and stability maps.

calphy: free energies.
pyiron: reproducible automation. Example: Aluminium-Lithium alloys with simulation + Machine Learning + empirical potentials.

🔗 nfdi-matwerk.de/solutions/de...
Square graphic from the “What can NFDI do for you?” series featuring NFDI-MatWerk. The text explains that NFDI-MatWerk’s demonstrator translates electronic-structure results into phase diagrams and stability maps using calphy and pyiron. The NFDI-MatWerk logo appears in the bottom right, surrounded by colorful question and exclamation marks.
August 20, 2026 at 10:07 AM
dgm-ev.bsky.social
🥇 Dr. rer. nat. Tilmann Hickel erhält den DGM-Pionier 2026. Im Interview spricht er über Simulation, pyiron, FAIR Data und den Transfer digitaler Methoden in die Werkstoffentwicklung.
👉 #news=019f84f4-4d27-71ad-be1e-2531f3eeaf9f1f3eeaf9f" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">https://dgm.de/de/home#news=019f84f4-4d27-71ad-be1e-2531f3eeaf9f
#DGMPionier #DGMTag2026 #DGM
August 12, 2026 at 6:45 AM
longtail-news.bsky.social
Feed: "PyPI recent updates"
By: janssen@mpie.de on Wednesday, December 24, 2025
pyiron-vasp 0.2.17
Parser for the Vienna Ab initio Simulation Package (VASP)
pypi.org
December 24, 2025 at 9:49 AM
csse-bot.bsky.social
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. [7/7 of https://arxiv.org/abs/2505.20366v1]
May 28, 2025 at 6:00 AM
csse-bot.bsky.social
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 [2/7 of https://arxiv.org/abs/2505.20366v1]
May 28, 2025 at 6:00 AM