The software platform AiiDAlab was originally developed to simplify computer simulations in materials research. A team of researchers, led by the Paul Scherrer Institute PSI and Empa, have now demonstrated its use in new areas: from atmospheric research and controlling experiments to teaching.
Whether on a smartphone, tablet or PC – computer users like things to be convenient. Apps can be launched and configured with just a few clicks or taps on the screen, all with a clean, intuitive graphical interface. The AiiDAlab user interface has been developed to ensure that researchers enjoy a similar level of convenience when running complex computer simulations or data analyses. The software has been developed by a team of researchers, led by PSI and Empa. The team has now demonstrated new applications, reporting their findings in the journal RSC Digital Discovery.
AiiDAlab is based on the software framework AiiDA, which has been developed since 2014. Giovanni Pizzi has played a leading role in both projects from the very beginning. He heads a research group at the PSI Center for Scientific Computing, Theory and Data. “AiiDA is primarily a workflow manager,” explains Edan Bainglass, a postdoctoral researcher in Pizzi’s group. “This means that it relieves researchers of the time-consuming task of manually starting multiple simulation programs, coordinating them with one another and extracting the data.” Nevertheless, using AiiDA still required quite advanced computing skills, and it was largely operated via terminals – text-only command windows on a computer.
Originally developed for materials research
“Our vision for AiiDAlab was to create a more user-friendly interface for complex computer software, so that users could focus entirely on their research and gain new insights more quickly,” says Pizzi. Using a graphical user interface, researchers can select and configure the simulation software they need. AiiDAlab then takes care of the rest: it prepares and runs the simulations, analyses the results and finally presents them in a graphical form.
The original target audience for AiiDAlab was materials researchers who need to carry out a large number of numerical simulations in their search for new materials with very specific properties. AiiDAlab made this possible even for researchers without specialist computing skills and was highly successful in materials research. However, in recent years, Pizzi and his colleagues realised that their software could also be applied in many other fields.
In their recently published paper, the PSI researchers highlight a number of such applications, ranging from simulations of the Earth’s atmosphere to battery development. At Empa, for example, simulations controlled by AiiDAlab are being used to determine greenhouse gas emissions from atmospheric measurements. Empa also uses AiiDAlab for the automated characterisation of batteries.
AiiDAlab also supports experiments
This last example shows that AiiDAlab can coordinate not only simulations but also the execution and analysis of experiments. This capability is already being utilised at PSI, for example in the CAMEA neutron scattering experiment at the Swiss Spallation Neutron Source SINQ. The main focus there is on supporting visiting researchers who are conducting their own experiments at PSI. AiiDAlab facilitates their secure access to PSI’s data repository, where experimental results – potentially consisting of very large amounts of data – are stored.
Setting up computer access to this data for inspection and analysis is quite complex for those without in-depth technical knowledge. This is where AiiDAlab comes in, handling the authentication and the orchestration of the data transfer, through to displaying the results graphically in real time. “Users can simply open a browser and log in to AiiDAlab,” says Bainglass.
The simplified handling of simulation programs means that AiiDAlab is also well-suited for teaching. Pilot projects have been conducted both during a regular university course and in short workshops, demonstrating that, with the help of AiiDAlab, students are able to use advanced research software such as Quantum ESPRESSO to successfully complete exercises, even without prior knowledge.
Both AiiDA and AiiDAlab were developed as part of the National Centre of Competence in Research MARVEL and have received additional support through several other Swiss and European grants.
“In the future, we want to further expand the scope of AiiDAlab, for example within PSI to other beamlines at SINQ, such as ICON, where neutrons are used for non-destructive imaging,” says Pizzi. User feedback, both from within PSI and beyond, is central to this.