[QE-users] Tutorial on high-throughput computations using AiIDA: deadline approaching

Giovanni Pizzi giovanni.pizzi at epfl.ch
Wed Apr 18 18:56:42 CEST 2018

Dear all,

we would like to remind you that the deadline of the following AiiDA 
tutorial is approaching (April 30th).
In the tutorial, the AiiDA developers will explain how to use the AiiDA 
code (in combination with a number of quantum codes, including Quantum 
ESPRESSO) to perform high-throughput computations, with particular focus 
also on the new features of the new AiiDA version. The tutorial also 
includes two talks on actual high-throughput research projects using 
AiiDA (see below).

The tutorial is free of charge for the selected participants, and some 
travel grants are also available.

Further information can be found at the tutorial's web-page: 

Best regards,
Giovanni Pizzi

Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL

PRACE-MaX Tutorial on high-throughput computations: general methods and 
applications using AiiDA at Cineca

AiiDA is a flexible and scalable informatics infrastructure to manage, 
preserve, and disseminate the simulations, data, and workflows of 
modern-day computational science. The PRACE-MaX tutorial is targeted at 
about 40 students, postdocs and researchers interested in applying 
high-throughput computations in their research, and in particular to 
those interested in learning how to use the AiiDA platform.

The tutorial will be held by members of the AiiDA developers team 
(Sebastiaan Huber, Leonid Kahle, Giovanni Pizzi Martin Uhrin and Spyros 
Zoupanos). Moreover, two scientific talks will be given by Giovanni 
Pizzi (Discovering two-dimensional materials from high-throughput 
computational exfoliation of experimentally known compounds) and Leonid 
Kahle (Fast screening of solid-state lithium-ion conductors) on their 
research using AiiDA and high-throughput.

By the end of the tutorial the students should:
• have an in depth understanding of AiiDA and how it can be used to 
facilitate and automatise their research
• know how to setup and manage AiiDA
• know how to submit calculations, write and submit workflows
• know how to query their results and manage their high-throughput research

Target Audience:
Researchers in materials science, chemistry and related fields 
interested in applying high-throughput computations in their research, 
and in particular to those interested in learning how to use the AiiDA 

Poster session:
Participants are typically expected to bring a poster. Please send an 
email to corsi.hpc at cineca.it <mailto:corsi.hpc at cineca.it> with subject 
"PATC - AiiDA tutorial - Poster session" indicating the title and a 
brief abstract (max 1500 characters).

• knowledge of Linux;
• familiarity with the use of a job scheduler (slurm, torque, pbspro, 
sge, ...);
• knowledge of Python will be valuable (please indicate your level in 
the registration form);
• knowledge of Quantum ESPRESSO will be valuable.

Registration and attendance are free of charge for the selected 
applicants. The lunch for the three days will be offered to all the 
participants and some grants are available. In order to be eligible for 
a grant, you should not be funded by your institution and you should 
also work & live outside the Bologna area. The grant will be 300 euros 
for students working and living outside Italy and 150 euros for students 
working and living in Italy (outside Bologna area). It will be provided 
after the end of the tutorial, after a certified attendance to the 
lectures (minimum 80%) and some proof regarding the place of work or 

Further information about how to request the grant, will be provided at 
the confirmation of the course: about 3 weeks before the starting date.

CINECA in Casalecchio di Reno (near Bologna). More information on how to 
reach it can be found at the event page 

The number of participants is limited to 40 students. Applicants will be 
selected according to their experience qualification and scientific 
interest BASED ON WHAT WRITTEN IN THE "Reason for participation" FIELD 
OF THE REGISTRATION FORM. Please indicate your Python level in the 
registration form and if you would like to attend a preliminary Python 
course the days before the tutorial.

Social dinner:
An evening buffet will be offered by the tutorial sponsors to all 
participants on the second day of the course.

Important dates:
Start of registration: February, 3rd 2018
End of registration: April, 30th 2018
Contact of successful applicants: May, 7th 2018

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