Posted in 2021
- 14 December 2021
Last week (6-10 Dec 2021) we had a coding week for AiiDA, in Leysin. About 10 people participated on-site and a few people participated online. Not only do had active participation by core AiiDA developers, but also by other developers who were interested in contributing to the platform. In addition, members from the Swiss supercomputing centre CSCS were present, and an outstanding presentation was contributed from Microsoft, introducing their use and extensions to the AiiDA ecosystem.
- 25 November 2021
Last friday night was our hero run on LUMI-C! We had exclusive access to the whole partition of 1500 nodes, using AiiDA to orchestrate 55704 Quantum ESPRESSO calculations which optimized the geometry of 15324 inorganic compounds in 13 hours.
- 13 November 2021
This is the fifth minor version of the v1 series and comes with a couple of new features, as well as some relevant bug fixes. Support for Python 3.5 is dropped and support for Python 3.9 is added.
- 06 October 2021
The Coding Week is an annual event meant to develop, discuss, and focus on the core of AiiDA, i.e., the aiida-core package.
- 05 October 2021
An open position for a software engineer/web developer is available at EPFL (Lausanne, Switzerland), under the supervision of Prof. Nicola Marzari and Dr. Giovanni Pizzi. The position is renewable yearly up to 4 years.
- 19 August 2021
The paper “Common workflows for computing material properties using different quantum engines” was published today in npj Computational Materials. A team of AiiDA plugin developers, led by researchers in NCCR MARVEL and in the MaX CoE, have developed common interfaces for workflows that automatically compute material properties, and implemented them with 11 very popular DFT simulation codes. Also thanks to the use of the AiiDA workflow engine, they guarantee reproducibility of the simulations, simplify interoperability and cross-verification, and open up the use of quantum engines to a wider range of researchers.
- 17 August 2021
Last month we held our annual AiiDA’s introductory tutorial (from the 5th to the 9th of July 2021), an event in which the AiiDA developers teach students and researchers from the field of computational materials science how to get started with running and writing reproducible workflows with our code. This year the event lasted for 5 days and was organized in a fully virtual format, which allowed us to support over 100 participant from 30 different countries around the world!
- 18 May 2021
There are three new openings at EPFL in the group of Prof. Marzari for a data architect/software scientist and two post-doctoral/PhD on first-principles operando spectroscopies. These positions are renewable yearly up to 4 years.
- 05 May 2021
The AiiDA team is pleased to announce the details for our annual tutorial week!
- 31 March 2021
After a successful Google Summer of Code (GSOC) 2020 under the NumFocus umbrella, the AiiDA team plans to participate in GSOC 2021 as well. Last year’s GSOC student @unkcpz set the bar pretty high, but don’t be shy - there is lots more to do!