Posts in News

Announcing a new communication platform

Today we announce the launch of a new communication channel for AiiDA:

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2 post-doc/software engineer positions on AiiDA at the Paul Scherrer Institute PSI (Switzerland)

Two new post-doc opportunities (post-doc/software engineers) are open in the Materials Software and Data Group, part of the Laboratory for Materials Simulations, in the Paul Scherrer Institute (PSI), Switzerland.

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AiiDA tightly integrated with the new Microsoft Azure Quantum Elements platform

Microsoft recently launched their new Azure Quantum Elements platform. We are happy to share that AiiDA is tightly integrated in it!

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Swiss consortium wins funding to establish ORD practices leveraging AiiDA and openBIS

A consortium led by Dr. Giovanni Pizzi (project leader of NCCR MARVEL’s Pillar 3, “Digital Infrastructure of Open Simulations and Data,” and Group leader of the “Materials Software and Data” group at the Paul Scherrer Institute PSI), including also researchers from Empa and ETH Zurich, has won funding of almost CHF1.3 million for a 3-year project funded under the “ORD-R Establish” initiative of the ETH Board.

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AiiDA features in Nature Reviews Physics “Tools of the Trade”

To mark the release of AiiDA v2.0, it was presented as a “Tool of the Trade” in Nature Reviews Physics. It gives a high-level overview of the developments in AiiDA itself, but also provides an insight in the ever growing ecosystem surrounding it. The plugin registry shows the activity of the user community that is starting to include industry as well as academia. This community is what makes collaborative projects, such as the AiiDA common workflows for example, possible.

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Open positions: BIG-MAP and MARVEL Postdocs/Software Engineers

Two open positions for postdocs/software engineers are available at EPFL (Lausanne, Switzerland), under the supervision of Prof. Nicola Marzari and Dr. Giovanni Pizzi. The positions are renewable yearly up to 4 years.

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LUMI-C hero run

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.

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Job opening: Materials Cloud Software Engineer/Web developer (EPFL)

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.

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AiiDA common workflows paper published

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.

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New positions in the THEOS group, EPFL

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.

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Interested in a summer project working on AiiDA?

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!

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AiiDAlab paper published

The paper providing comprehensive information on the architecture and design philosophy of the AiiDAlab web platform was published:

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Paper describing AiiDA’s workflow engine published

The paper describing the details of AiiDA’s workflow engine has been published today: M. Uhrin et al, Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Comp. Mat. Sci. 187, 110086 (2021)

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Paper describing AiiDA’s workflow engine published

The paper describing the details of AiiDA’s workflow engine has been published today:

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Two 4-year postdoctoral positions (Marzari@EPFL)

There are two positions for computational materials scientist/software scientists immediately available in our laboratory for Theory and Simulation of Materials at EPFL. The two positions, for up to 4 years each, are dedicated to data analytics, data integration, and simulation/machine-learning workflows, and are supported by the new H2020 projects DOME4.0 and OpenModel.

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AiiDA and Materials Cloud papers published in Nature’s Scientific Data

The new paper on AiiDA (describing all the work happened in the past 4+ years) and the paper describing the Materials Cloud (an Open Science Platform designed to enable the seamless sharing of resources in computational materials science) have been published on the Nature’s journal Scientific Data.

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Documentation revamp, and more than 50 registered plugins

We are thrilled to announce a comprehensive revamp of the AiiDA documentation.

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Newly-engineered Materials Cloud Archive

We would like to announce the launch of a newly engineered Materials Cloud Archive, now powered by the same Invenio framework as the massive Zenodo repository at CERN.

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2020 Questionnaire results - AiiDA papers & testimonials

Find them on the new science page where we plan to collect future survey results and keep track of publications using AiiDA.

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Pre-prints of upcoming AiiDA & Materials Cloud papers now available

After five years of continued development since the first AiiDA paper it was time to sit down and recap how AiiDA has evolved. You can read a pre-print of the upcoming paper on AiiDA 1.0 at Huber, S.P. et al., arXiv:2003.12476 (2020).

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AiiDA at Google Summer of Code 2020

Thanks to the folks at NumFOCUS, AiiDA is participating in the Google Summer of Code 2020 under the NumFOCUS umbrella for the first time.

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AiiDA becomes NumFOCUS affiliated project

We are excited to announce that AiiDA has joined the ranks of NumFOCUS affiliated projects!

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Two doctoral/postdoctoral positions in 1) high-throughput materials discovery, 2) HPC/HTC/HPDA software engineering

Two doctoral/postdoctoral positions are available in the Laboratory for Theory and Simulation of Materials (http://theossrv1.epfl.ch) at EPFL in Lausanne, Switzerland, under the supervision of Dr. Giovanni Pizzi and Prof. Nicola Marzari.

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AiiDA documentation available in Chinese

Thanks to tireless volunteer efforts by Jusong Yu of South China University of Technology and Jianxing Huang, Yunpei Liu and Jinfang Xiong of Xiamen University, the aiida-core documentation is now available in Chinese.

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AiiDA project & Google Season of Docs

The AiiDA project is happy to announce its application to participate in this year’s Google Season of Docs (GSoD). GSoD tries to bring open source projects and technical writers together: To give technical writers experience in contributing to open source projects and help opens source projects to improve their documentation and interact with the technical writing community.

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One post-doctoral position open at EPFL, Lausanne, Switzerland

An outstanding candidate is sought with a background in the physical sciences (physics, chemistry, or materials science/engineering) alongside strong programming skills and organisational skills, and excellent work ethics.

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Three open positions (THEOS, EPFL, Switzerland) in computational materials research software engineering

Three positionsfor research software engineers/computational materials scientists are available in the group of Prof. Nicola Marzari at EPFL in Lausanne, Switzerland, under the supervision of Dr. Giovanni Pizzi.

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Materials Cloud is now a recommended repository of Nature Research’s Scientific Data

We are very pleased to announce a collaboration between *Materials Cloud*and the Nature Research data journal Scientific Data.

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Two open positions available for computational materials scientist/software scientists on data and services

marketplace

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Web platform “Materials Cloud” could help industry streamline research efforts

The MARVEL NCCR has recently published an article on how the Materials Cloud platform, based on AiiDA, can be useful to scientists and in particular to industry.

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MARVEL interview on the usefulness of AiiDA and Materials Cloud

The NCCR MARVEL has published an interview to prof. Scott Auerbach, where he discusses his vision on why “what MARVEL is doing is a dream come true for researchers in the field”. In particular, he discussed the big advantages that AiiDA and Materials Cloud can give to researchers in the community.

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Nature Nanotechnology March cover features a high-throughput study on novel 2D materials performed using AiiDA

The March 2018 issue of Nature Nanotechnology features a paper by N. Mounet and coworkers who have used AiiDA to identify close to 2000 well-known inorganic compounds that may be exfoliated into novel 2D materials and compute, for a large subset of over 250 of them, their electronic, vibrational, magnetic and topological properties.

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Feature story: AiiDA Manages, Preserves and Disseminates the Simulations, Data and Workflows of Modern Computational Science

A feature story on AiiDA, its developments, features but also industry extensions can be found online at the MARVEL website

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Feedback form

In order to make it easy for AiiDA users to give feedback and suggestions on the code to the developers, we have opened a feedback form.

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New paper on the integration of AiiDA with the TCOD database

A new paper describing the integration of AiiDA with the TCOD database is now online. The implementation is already part of AiiDA!

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Open position in the AiiDA team in collaboration with ChemAlive

An open position for a software engineer/data scientist is available at EPFL (Lausanne, Switzerland) in the group of Prof. Nicola Marzari and in synergy with the MARVEL NCCR (http://marvel-nccr.ch). The position is funded through a partnership with ChemAlive (http://www.chemalive.com), a company hosted at EPFL Innovation Park, and the Swiss Commission for Technology and Innovation, through a project grant.

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MaX prize for flagship codes application

MaX – Materials at the Exascale aims at enabling advancements in materials research via high-performance and high-throughput computing towards the exascale. Its activities are largely centered on frontier developments and applications of four MaX flagship codes, Quantum ESPRESSO, SIESTA, Fleur, Yambo, and the workflow manager, AiiDA.

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New AiiDA tutorial (based on 0.9.0) released

A new online tutorial distributed as a downloadable virtual machine is now available on our tutorials site.

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Open position for a software engineer/web developer - MARVEL, EPFL, Switzerland

An open position for a software engineer/web developer is available at EPFL (Lausanne, Switzerland) in the MARVEL NCCR (http://marvel-nccr.ch). Excellent candidates are sought with experience in the development of complex web architectures powered by cloud technologies, to support the development and deployment of the Materials Cloud (www.materialscloud.org), a web portal for computational materials science powered by AiiDA.

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AiiDA demos available on Youtube!

We have released a Youtube playlist collecting short demos of AiiDA (2 to 5 minutes each).

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MaX User Portal ready

Six services are now up and running on the MaX User Portal: access to the latest code releases and documentation, basic and advanced help-desk assistance, consultancy and training in computational materials research. The portal offers a single point of access for MaX flagship codes: Quantum ESPRESSO, Siesta, Fleur, Yambo, and the AiiDA scientific workflow system.

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New AiiDA tutorial available for download

We have just made available a downloadable version of the tutorial we just held in Trieste (that you can run locally in a VirtualBox machine, without the need to install AiiDA).

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AiiDA on the cover of the Comp. Mat. Sci. journal

Starting this January, AiiDA graphs will be on the cover image of Computational Materials Science for the next series of issues (picture on the left).

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AiiDA moves from BitBucket to GitHub

The AiiDA code has moved as of today from BitBucket, that has hosted the source since its infancy, to GitHub.

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Postdoc opening - integration of AiiDA with the nanoporous genome library

An open postdoc position is available at EPFL (Sion and Lausanne, Switzerland) in the MARVEL NCCR (http://marvel-nccr.ch).

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Tutorial Section on the AiiDA webpage now available!

We have added a Tutorials section to the AiiDA webpage: https://aiida-tutorials.readthedocs.io.

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Opening: MaX software scientist/engineer position in the AiiDA team @ EPFL (group of Prof. N. Marzari)

(A PDF version of this advertisement can be found on http://theossrv1.epfl.ch/Main/Openings)

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New plugins released (SSH, SLURM, SGE)

This is to announce that we have released a number of plugins for the aiida_core package: a SSH plugin for connections to remote clusters with SSH+SFTP and scheduler plugins for SLURM and SGE.

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The AiiDA paper is now online!

The AiiDA paper has now been published online! The full reference is:

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New AiiDA mailing list for users

An AiiDA mailing list for users is available now! Please visit this page for more information on how to subscribe.

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Paper on AiiDA available on arXiv:1504.01163

The full paper on AiiDA is now available on the arXiv (1504:01163).

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