Software and Workflows
Software packages, workflow components and reproducible computational environments used for materials modelling and data preparation.
Quantum ESPRESSO
Quantum ESPRESSO is an open-source software suite for electronic-structure calculations and materials modelling based on density functional theory. In the pilot infrastructure, it is used as a computational …
Type: Software package
AiiDA
AiiDA is a workflow and provenance management framework used to automate, document and reproduce computational materials science workflows.
Type: Workflow
Jupyter-based workflows
Jupyter-based workflows provide interactive computational environments for preparing, running, documenting and sharing materials modelling tasks.
Type: Workflow
Metallic systems modelling workflows
Metallic systems modelling workflows are computational workflows for modelling the atomic, electronic, magnetic and mechanical behaviour of metals, alloys, intermetallic compounds, thin films, nanostructures and functional metallic materials. …
Type: Workflow
Welding thermomechanical simulation workflow
Welding thermomechanical simulation workflow is a workflow resource for modelling, reproducing and analysing thermal and mechanical conditions that occur during welding-related processes. The workflow supports simulation of controlled …
Type: Workflow
Computational welding mechanics and process modelling workflows
Computational welding mechanics and process modelling workflows are workflow resources for numerical analysis of welding, surfacing, friction stir welding, post-weld heat treatment, additive manufacturing and special electrometallurgy processes. …
Type: Workflow