Principal Investigators: Giovanni Pizzi <giovanni.pizzi@epfl.ch>, Leopold Talirz <leopold.talirz@epfl.ch>
Shepherds: Enol Fernandez del Castillo
Entry in the community requirement database: TBC
About the pilot
Description of supported work
...
Objectives...
- Provide access to Kubernetes managed infrastructure to support the deployment and operation of on open AiiDA lab instance
- Support the authentication and authorisation of users into AiiDA lab with EOSC users
General
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Team
| Participant | Role | Name and Surname |
|---|---|---|
| EPFL | PI | Giovanni Pizzi |
| EPFL | PI | Leopold Talirz |
| EGI.eu | Shepherd | |
| CESNET | Technical support | |
Technical Plan
The full technical plan can be found here:
Work planned for Q1 | Integration with EGI Check-in, set up the instance with support for AiiDA 1.1 (released in Feb 2020) |
Work planned for Q2 | On-boarding of users (~50 expected) Deployment of an application to run Quantum ESPRESSO relaxation workflows in a fully automated fashion |
Work planned for Q3 | Use of the AiiDA lab instance for a classroom/tutorial supporting at least 50 concurrent users (e.g. for the tutorial we’ll hold in Lithuania in July 2020: https://www.cecam.org/index.php/workshop-details/3 or a later one) Installation in the instance of updated apps, software stack and data as needed for the tutorial Support of at least 6 different simulation codes and the corresponding AiiDA plugins (e.g. among these: Quantum ESPRESSO, Siesta, Fleur, BigDFT, Yambo, Wannier90, CP2K) |
Work planned for Q4 | On-boarding of users (>100 expected), and testing scaling to at least a few hundreds. Identification of issues (e.g. required disk/CPU/RAM quotas, speed and efficiency of the storage to support efficient database storage and querying) Provide straightforward apps to connect to HPC resources (for which the user has already credentials) Upgrade of the full software stack to the most recent available software (AiiDA version, AiiDA plugins, python libraries). |
EOSC services and providers
Providers
Services
- EOSC-hub AAI (Check-in): support for integration, simplification of the registration process
- EGI Cloud Container Compute (CESNET):
- Support for deployment of scalable Kubernetes
- Provisioning of resources
- EGI Online Storage (CESNET):
- 10TB storage available as Kubernetes volumes
- IM/EC3:
- Auto-scaling Kubernetes setup
- B2HANDLE/Zenodo:
- Explore PID releasing services/Zenodo integration for the Materials Cloud Archive
- EOSC-hub monitoring:
- A/R monitoring of the service