DFT workflow support for materials research
This service supports research groups in preparing, running and documenting density functional theory workflows for materials research.
What the user gets
Users receive support in defining the computational task, preparing input structures and calculation parameters, selecting workflow components, running or testing calculations in a remote environment, documenting outputs and preparing a dataset package for further publication.
Service category: Computational and Workflow Service
Hosting partner: Bogolyubov Institute for Theoretical Physics
Related node / facility: Cloud Infrastructure Access Portal of ITP
Resources used
Access modes
- Remote access
- Virtual access
- Pilot access
Typical data outputs
- Simulation input files
- Simulation output files
- Calculation logs
- Workflow provenance
- Notebook
- Metadata record
- README file
- Dataset with DOI
FAIR requirements
The workflow should document the software version, input and output files, calculation parameters, pseudopotentials, execution environment, authorship, institutional affiliation, licence and repository destination for the dataset.
User obligations
Users are expected to acknowledge the infrastructure, provide sufficient metadata for reuse, follow the data policy of the consortium and deposit publishable datasets in an agreed repository when applicable.