AiiDA
Automated Interactive Infrastructure and Database for Computational Science

AiiDA is a flexible and scalable informatics' infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.

Journal ref: G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci. 111, 218-230 (2016)

Open access link: arXiv:1504.0116

Posts

AiiDA project & Google Season of Docs

👤 🕔 April 23, 2019 Comments Off on 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.

If you’re interested, please read the blog entry for further information.

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

👤 🕔 April 5, 2019 Comments Off on 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.

The successful candidate will contribute to the development of a web-based collaborative environment for developing and distributing teaching and research material, within the project OSSCAR funded by the EPFL Open Science Fund.

S/he will work under the joint supervision of Dr. G. Pizzi (NCCR MARVEL – Open Science Project) and Dr. S. Bonella (CECAM) to devise and implement tools for research and teaching in the domain of atomistic simulations.

The initial appointment is for one year, renewable upon mutual satisfaction for up to 36 months. Level of employment: 100%. More information, requirements for the position, and instructions on how to apply can be found at https://www.cecam.org/wp-content/uploads/2019/04/2019_03_EPFL_materials_science_researcher_software_engineer.pdf

For best consideration, applications must be submitted by April 28th 2019. The position will however remain open until a suitable candidate is found.

Tutorial on writing reproducible workflows for computational materials science

👤 🕔 January 21, 2019 Comments Off on Tutorial on writing reproducible workflows for computational materials science

Coordinates

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

Where EPFL, Lausanne, Switzerland

Registration On the tutorial web site

About

This 3.5-day tutorial is designed to get Master students, PhD students and Postdocs from the field of computational materials science started with writing reproducible workflows. Participants will be introduced to the state of the art in workflow management and high-throughput computations by experts in the field, and gain in-depth hands-on experience using a tool that they can directly apply to their own research.

Our tool of choice is the AiiDA framework for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 20 materials science codes (see plugin registry), including to the ab initio codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur, Crystal, NWChem, Wannier90, and Yambo. AiiDA’s permissive open source license (MIT) enables participants to use it both in academic and commercial settings. By virtue of its general design and flexible plugin system, AiiDA is easily extended to new codes and new use cases.

  • The first day will serve as an introduction to AiiDA for novices,  and is designed to be skipped by participants with previous AiiDA experience (as determined by an online questionnaire during registration).
    In order to avoid losing time on installation issues, participants will have the option to connect to virtual machines preconfigured with AiiDA (or to come with AiiDA already installed on their laptop).
  • The remaining 2.5 days will include the highlight talks by the invited speakers as well as in-depth tutorials on writing AiiDA workflows, given by the organizers and six core developers of AiiDA. An online questionnaire will determine the ab initio codes used by participants, and we aim to cover 3 popular codes with explicit examples.
    On the third day, participants will have the choice to either explore advanced aspects of workflow management or to focus on designing a new AiiDA plugin.

For more information, please head over to the tutorial web site.

Funding

We are very grateful to our sponsors for helping to make this event possible:

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

👤 🕔 January 11, 2019 Comments Off on Three open positions (THEOS, EPFL, Switzerland) in computational materials research software engineering

Three positions for 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.

Outstanding candidates are sought with a background in the physical sciences alongside strong programming skills. Candidates are expected to show excellent work ethics and to feel at home working in teams both within THEOS and between research groups.

Read more…

AiiDA plugin migration workshop in March 2019 to support transitioning to the upcoming AiiDA 1.0

👤 🕔 January 11, 2019 Comments Off on AiiDA plugin migration workshop in March 2019 to support transitioning to the upcoming AiiDA 1.0

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

👤 🕔 September 6, 2018 Comments Off on 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.

Materials Cloud is an Open Science Platform offering educational, research, and archiving tools; simulation software and services; and curated and raw data. It is a non-profit service, developed and supported by the Swiss NCCR MARVELand the European H2020 MaX Centre of Excellence, as well as by a number of other partnersScientific Data is an open access journal focused on a new article type, the ‘Data Descriptor’, which has been specifically designed to publish peer-reviewed research data in an accessible way, so as to facilitate its interpretation and reuse.

Publishing Data Descriptors enables data producers and curators to gain appropriate credit for their work, whilst also promoting reproducible research. The main goals of this journal are tightly aligned with that of Materials Cloud, focusing on making the data publicly accessible and encouraging re-use.

Today, Materials Cloud joins a wide range of data repositories, representing research data from across the entire scientific spectrum. Materials Cloud has been approved by Scientific Data as providing stable archiving and long-term preservation of materials science datasets. From today, researchers now have the opportunity to deposit materials science data to Materials Cloud, whilst submitting a Data Descriptor to Scientific Data. Upon publication, Materials Cloud will ensure the data is made freely accessible and preserved for the long term benefit of the research community.

We’re delighted to be working with Springer Nature on this open initiative. We invite the materials science community to share their data by submitting it to Materials Cloud, gain credit for their data by submitting a Data Descriptor to Scientific Data, and contribute to this exciting open data effort.

Learn about the benefits of publishing with Scientific Data and how to publish.

Have a question? Please get in touch with the Scientific Data editorial team.

New release AiiDA v0.12.2

👤 🕔 August 30, 2018 Comments Off on New release AiiDA v0.12.2

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

This is a patch release which fixes a few minor bugs, improves the documentation related to the plugin development and removes some redundant dependencies.

A detailed overview of all the changes can be found in the change log on GitHub.

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

👤 🕔 July 3, 2018 Comments Off on Two open positions available for computational materials scientist/software scientists on data and services


Two positions for computational materials scientists/software scientists are available at the Ecole Polytechnique Fédérale de Lausanne (EPFL, Lausanne, Switzerland) in the group of Prof. Nicola Marzari. The positions are funded by the new H2020 MarketPlace project (2018-2022, 9.2 M€) aimed at developing a single entry point for all industrial and academic materials modeling activities in Europe. EPFL will lead the work package on “Data and Modeling Services”.

For more information, please refer to the official advertisement

New release AiiDA v0.12.1

👤 🕔 June 18, 2018 Comments Off on New release AiiDA v0.12.1

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

This is a patch release which fixes a few minor bugs and includes some improvements towards usability and making the package more light weight.

A detailed overview of all the changes can be found in the change log on GitHub.

MaX Hackathon, July 2018, Barcelona

👤 🕔 June 7, 2018 Comments Off on MaX Hackathon, July 2018, Barcelona

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

Information and registration at the following link: http://www.max-centre.eu/max-hackathon/

The hackathon will be an informal brain-storming environment with practical coding sessions on the MaX Centre of Excellence flagship codes (including AiiDA and its plugins, Quantum ESPRESSO, YAMBO, FLEUR, Siesta).

MaX Hackathon, July 16-20 2018, Barcelona (Spain)