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
Description of supported work
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Objectives
General
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| Participant | Role | Name and Surname |
|---|---|---|
| EPFL | PI | Giovanni Pizzi |
| EPFL | PI | Leopold Talirz |
| EGI.eu | Shepherd | |
| CESNET | Technical support | |
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). |
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