Nathalie Jongen, NCCR MARVEL, 15.12.2016
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 high performance computing (HPC) resources and codes, given its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.
Thanks to the contribution of the programmers, AiiDA future releases will comprise these new items: AiiDA plugin interface integrated with pip, and various improvements and bug fixes to the SQLAlchemy backend implementation.
Most of the code developed during the sessions led to the following improvements:
- Redesign of the AiiDA documentation, with a clearer structure, removal of duplicates, a new and clearer installation section.
- Simplified procedure to install AiiDA.
- New testing infrastructure to test in parallel any database backend (currently, both Django and SQLAlchemy)
- Removal of the DbPath (transitive closure) table and triggers, and replacement with a dynamically created query (using either PostgreSQL recursive queries or PostgreSQL functions). The performance of these queries has been optimized.
Beside programming, most participants joined the outdoor hiking activity on Wednesday morning to Berneuse, close to Tour d’Aï. This was a great team building opportunity. Participants also enjoyed after-dinner sessions with board and card games.
Feedback from the participants has been very positive regarding participation, organization, and improvement to the code. The survey results also indicate that similar events should be organized again in the future, at a twice a year frequency.
Full report on the AiiDA coding week, including survey results.
Upcoming tutorial in [Trieste (IT) 16-18 Jan 2017]
The AiiDA tutorial will be one of the activities of the ICTP event “Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO”. Register here.
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