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


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.

In particular:

Position 1: High-performance computing, high-throughput computing and data analytics with the AiiDA materials informatics platform

This position is funded by the H2020 European Centre of Excellence MaX “Materials design at the Exascale”. The successful candidate will have the opportunity to join the international team of developers of AiiDA (an open-source python framework for workflow management and provenance tracking in computational materials science), contributing in building and sharpening the tools for the computational materials science of the future. The candidate will be involved in implementing new features driven by an increasing user base, identify and remove bottlenecks when dealing with tens of millions of data entries and thousands of concurrent simulations/workflows, and be involved in code maintenance and releases, user support, and AiiDA deployment using various technologies.

Positions 2 & 3: Materials Cloud: from prototype to production at scale

These two positions are funded by a new project sponsored by the swissuniversities P-5 program. Successful candidates will adapt Materials Cloud (an open-science platform designed to enable seamless sharing of resources in computational materials science) to meet the needs of research groups in computational materials science (visualizations, plugins, data management plans …), branching out to related fields (e.g. computational physics, computational chemistry). Candidates will expand the services available to the scientific community as a whole (like the Materials Cloud ARCHIVE) through implementing autoscaling solutions that support dynamic workloads and ensure high availability, and contribute to the maintenance of the automated deployment and monitoring infrastructure of Materials Cloud.

Upon interest, scientific research projects within THEOS or in collaboration with other research groups involved (e.g. LSMO, C3MP, …) can be incorporated where they align with the objectives of the funding projects.

Contracts are initially for 1 year (as required by EPFL), renewable upon mutual satisfaction. Level of employment will be 100% on the standard EPFL paygrade.

More details and information, requirements for the positions, and instructions on how to apply can be found at