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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 online demo and virtual tutorial 2022

The AiiDA team is excited to announce the 2022 edition of our introductory tutorial, now prefaced with a short demonstration of AiiDA’s capabilities in orchestrating workflows for materials science!

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SciPy2022 talk: AiiDA common workflows for computing material properties using different quantum engines

On Wednesday, July 13th, we will be giving a talk about the AiiDA common workflows project at the SciPy, Austin TX conference.

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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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AiiDA v2.0.0 released

We are very happy to announce that today we released the final version of AiiDA v2.0! This is the culmination of over two years of work that focused on re-designing the codebase to make it more performant, user-friendly, and maintainable, with minimal changes to the API.

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AiiDA v2.0.0b1 released

We are very happy to announce that today we released the beta version for the second major release of AiiDA! This is the culmination of over two years of work that focused on re-designing the codebase to make it more performant, user-friendly, and maintainable, with minimal changes to the API.

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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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Wannier 2022 Summer School

The “Wannier 2022 Summer School” will be held at ICTP (Trieste, Italy) from 16 to 20 May 2022.

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Report from the AiiDA coding week – Dec 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.

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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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AiiDA v1.5.0 released

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.

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AiiDA Coding Week 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.

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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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Report on the 2021 AiiDA virtual tutorial

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!

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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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AiiDA Virtual Tutorial July 2021

The AiiDA team is pleased to announce the details for our annual tutorial week!

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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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AiiDA v1.6.0 released

We are happy to inform you that we have just released v1.6.0! As per SemVer versioning, this release is fully backwards-compatible.

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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 v1.4.0 released

This is the fourth minor version of the v1 series and comes with some important performance improvements and features, but also various bug fixes. This is the last version to support Python 3.5.

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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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Report on the 2020 AiiDA virtual tutorial

Due to the ongoing pandemic, this year’s edition of the AiiDA tutorial was organised in an entirely virtual format, which gave us the opportunity to expand our admittance to a truly global audience. In total, we accepted 85 participants from 30 countries and 13 different time zones. Incorporating this wide range of time zones presented an interesting challenge, and so we decided to split participants into two groups, running duplicate hands-on sessions for each group at different times of the day.

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AiiDA v1.3.0 released

A new AiiDA release v1.3.0 is available! You can find more information at our download page. It can be installed through pip as:

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AiiDA Virtual Tutorial July 2020

The AiiDA team is pleased to announce details for our annual tutorial week!

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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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AiiDA tutorial at Vilnius University (Vilnius, Lithuania)

This 3-day tutorial is designed to get about 40 students and researchers from the field of computational materials science started with writing reproducible workflows. Participation both from academia and from industry is encouraged.

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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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AiiDA v1.2.0 released

A new AiiDA release v1.2.0 is available! You can find more information at our download page. It can be installed through pip as:

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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 tutorial @ Vilnius University

An introductory tutorial to AiiDA will take place from the 7th to the 10th of July 2020 at Vilnius University (Vilnius, Lithuania).

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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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Notes from AiiDA hackathon on plugin and workflow development

The AiiDA hackathon held at CINECA from February 17th-21st 2020 featured a number of presentations and discussion sessions on topics relevant to plugin and workflow development.

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AiiDA v1.1.1 released

A new AiiDA release v1.1.1 is available! You can find more information at our download page. It can be installed through pip as:

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AiiDA v1.1.0 released

A new AiiDA release v1.1.0 is available! You can find more information at our download page.

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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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AiiDA Hackathon: developing code plugins and robust scientific workflows @ Cineca, Bologna, Italy

The hackathon will take place from February 17 to 21 at Cineca: Via Magnanelli, 6/3, 40033 Casalecchio di Reno, Italy.

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AiiDA Coding Week 2019

When December 9th, 2019 (morning) until December 13th, 2019 (afternoon)

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AiiDA v1.0.0 released

After thorough beta-testing, we have just released AiiDA version 1.0.0. This milestone is the result of almost two years of development on top of version 0.12.x, and comes with a bunch of major improvements:

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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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Tutorial on writing reproducible workflows for computational materials science

When May 21st, 2019 (9:00) until May 24th, 2019 (13:00)

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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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AiiDA plugins migration workshop - EPFL, 25-29 March 2019

An AiiDA plugin migration workshop will be held at EPFL Lausanne, Switzerland, aiming at collecting about 20 participants.

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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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New AiiDA release 0.12.2

A new AiiDA release v0.12.2 is available! You can find more information at our download page!

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

marketplace

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New AiiDA release 0.12.1

A new AiiDA release v0.12.1 is available! You can find more information at our download page!

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MaX Hackathon, July 2018, Barcelona

Registration is now open for the H2020 MaX #Hackathon in Barcelona, July 16-20, 2018.

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Report on the AiiDA tutorial held at CINECA, 30 May-1 June 2018

Another AiiDA tutorial, sponsored by PRACE and the H2020 MaX Centre of Excellence, was organized in collaboration with the Italian CINECA supercomputer centre, who hosted the event.

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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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Photos from the PRACE-MaX AiiDA tutorial (CINECA, May 2018)

You can see some photos from the recent PRACE-MaX Tutorial on high-throughput computations: general methods and applications using AiiDA, held in CINECA on 30 May-1 June 2018, on our Facebook page!

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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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New AiiDA release 0.12.0

A new AiiDA release v0.11.4 is available! You can find more information at our download page!

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AiiDA tutorial at CINECA (Bologna, Italy) - 30/5/2018 to 1/6/2018

The PRACE-MaX “Tutorial on high-throughput computations: general methods and applications using AiiDA@Cineca” will take place from May 30th 2018 to June 1st 2018 at CINECA, near Bologna in Italy. It is targeted at students, postdocs and researchers interested in applying high-throughput computations in their research and interested in learning how to use the AiiDA platform.

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New AiiDA release 0.11.4

A new AiiDA release v0.11.4 is available! You can find more information at our download page!

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New AiiDA release 0.11.3

A new AiiDA release v0.11.3 is available! You can find more information at our download page!

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New AiiDA release 0.11.2

A new AiiDA release v0.11.2 is available! You can find more information at our download page!

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New AiiDA release 0.11.1

A new AiiDA release v0.11.1 is available! You can find more information at our download page!

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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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Quantum Mobile v18.02.0

We’ve just released version 18.02.0 of the Quantum Mobile Virtual Machine. Quantum Mobile now supports running AiiDA-powered Jupyter Apps (AiiDA Lab) inside Quantum Mobile, just like running them on aiidalab.materialscloud.org.

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New AiiDA release 0.11.0

A new AiiDA release v0.11.0 is available! You can find more information at our download page!

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New AiiDA release 0.10.1

A new AiiDA release (v0.10.1) is available! You can find more information at our download page!

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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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Quantum Mobile virtual machine released (v. 17.11.0)

We are releasing the first version of the Quantum Mobile Virtual Machine, supported by the MARVEL NCCR (http://marvel-nccr.ch) and the MaX H2020 Centre of Excellence (http://max-centre.eu).

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New AiiDA release 0.10.0

A new AiiDA release (v0.10.0) is available! You can find more information at our download page!

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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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Outcome of the AiiDA coding week - video

A lot of nice things happened during the second AiiDA coding week - watch this video by the participants if you want to know more!

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New AiiDA release 0.9.1

A new AiiDA release (v0.9.1) is available! You can find more information at our download page!

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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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Summary report of the AiiDA tutorial

We have published a summary report of the AiiDA tutorial held at the end of the past month on the Psi-k website. Read the full story there!

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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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New AiiDA release 0.9.0

A new AiiDA release (0.9.0) is available! You can find more information at our download page!

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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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First AiiDA release 0.8.0

A new AiiDA release (0.8.0) is available! You can find more information at our download page!

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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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Report on AiiDA tutorial: 24-25 January 2017 at ICTP in Trieste, Italy.

The end of January of 2017 saw the eighth hands-on tutorial for AiiDA within the “Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO” organised at and by ICTP in Trieste. The tutorial was kicked off by an introductory lecture by Giovanni Pizzi (EPFL), explaining the philosophy and architecture behind AiiDA, and how the ADES model facilitates and simplifies performing and sharing calculations, under the umbrella of complete data provenance. After the scene was set, the approximately 75 participants went to their workstations to start with the first of the hands-on sessions. A completely configured virtual machine was provided for each individual participant, to which they only had to login and they were on their way. The first session served to familiarize the users with Verdi, a command line interface which acts as the user’s tool to interact with AiiDA. With the tools in hand to put AiiDA to good use, the participants learned by example how a Quantum Espresso calculation can be easily launched as AiiDA takes care of a lot of the repetitive work behind the scenes.

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Photos from the AiiDA tutorial at ICTP (Jan 2017)

We’ve published some pictures from the AiiDA tutorial we just held at ICTP on our Facebook page. Check it out!

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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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Report of the AiiDA tutorial of last year (June 2016) in Lausanne

We’ve published the report on the psi-k website: you can read the full text there!

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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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New AiiDA tutorial in Lausanne, May 2017

The second edition of the MARVEL/Psi-k/MaX “Tutorial on high-throughput computations: general methods and applications using AiiDA” will take place on May 29-31, 2017 at EPFL (Lausanne, Switzerland), targeted at students, postdocs and researchers interested in applying high-throughput computations in their research and interested in learning how to use the AiiDA platform.

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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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Report from the AiiDA coding week - Dec 2016

Last week (5-9 Dec 2016) we had a coding week for AiiDA, to which 15 people participated (roughly half of them core developers from the AiiDA, and the other half were developers who were interested in contributing to the platform).

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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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Upcoming AiiDA tutorial, ICTP Trieste, January 2017

Next winter we will have a new tutorial for AiiDA users, within the “Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO”.

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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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First AiiDA release 0.7.0

A new AiiDA release (0.7.0) is available! You can find more information at our download page!

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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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News from the AiiDA tutorial (Lausanne, June 2016)

The tutorial is ongoing, with over 40 participants, very excited to learn AiiDA and discover its most recent features. Updates, photos and more on Facebook and Twitter!

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AiiDA tutorial (June 2016): program online

The program of the MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA, to be held in Lausanne (22-24 June 2016), has been finalised.

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AiiDA tutorial for users within ICTP

A new AiiDA tutorial for users will be held during the College on Multiscale Computational Modeling of Materials for Energy Applications at ICTP. More information can be found at the respective webpage.

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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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Photos of the AiiDA tutorial in Kyoto (March 2016)

You can find some photos of the recent AiiDA tutorial held in Kyoto on our Facebook page. Thanks to our colleagues in Japan for inviting us and making the tutorial very exciting!

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Tutorial on high-throughput computations, June 22 to 24, 2016, EPFL (Switzerland)

A MARVEL/MaX/Psi-k “Tutorial on high-throughput computations: general methods and applications using AiiDA” will be held on June 22 to 24, 2016 at EPFL (Lausanne, Switzerland), targeted at about 40 students, postdocs and researchers interested in applying high-throughput computations in their research and interested in learning how to use the AiiDA platform.

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New AiiDA release 0.5.0

A new version of AiiDA (v0.5.0) is now available! You can find more information and download instructions from download page. The release notes for this version (with a list of changes) can be found from CHANGELOG.

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AiiDA tutorial in November 2015

The AiiDA tutorial for users and developers (followed by three coding days for plugin developers), held in Lausanne from Nov 2nd, 2015 to Nov 6th, is now ended. Thanks to all the 42 participants that have made it a big success!

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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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AiiDA 0.4.1 is available now!

An updated version of AiiDA (version 0.4.1) is available now for download page!

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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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First AiiDA release 0.4.0

The first public release of AiiDA (v0.4.0) is out and can be downloaded from the download page!

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