10th ABINIT International Developer Workshop – Part 2

10th ABINIT International Developer Workshop – Part 2
May 16-19, 2022 Guidel-Plages, France

Event website
The complete list of participants can be found here.

General presentation

The ABINIT developer workshops form a series of events, crucial for the community of ABINIT developers, organized every two years. A unique occasion for most developers to acquire or maintain a global view of the project and stay up to date with the latest capabilities, planned developments, and overall strategy. The developer workshop is always an opportunity to invite external researchers, from other codes and communities, to exchange best practices and expertise…

This workshop was the second part of the 10th ABINIT developer workshop. It was held from 16th to 19th May 2022 in Guidel-Plages (Brittany, France).

Because of the COVID19 pandemic situation, in June 2021, the meeting occurred in a fully remote version, with only remote presentations and some group discussions. We missed several important parts of the workshop : small group discussions, thematic discussions, informal discussions, hackathons, etc. Many of the participants emphasized the need to meet again in person when the health situation permits it.

In May 2022 we organized the second part of the workshop, with a smaller number of participants, mostly based on the missing ingredients above, plus a few invited presentations. It was a complementary and entirely live/offline event, consisting of discussions, round tables and hackathons. The physical presence of developers was a requirement to have efficient round tables and informal discussions.

The workshop was mainly dedicated to implementations and decision making by the developers:

Every morning we had a session of hackathons. Divided into small groups, we worked on the ABINIT package : coding, improving the documentation, creating tutorials, interfacing the code with other software, etc. Each developer chose projects and hackathons according to his/her specific expertise in the project.

During two afternoons, we met collectively to discuss and consider the future of the code: future scientific themes, dissemination and the visibility, user experience improvement.

A third afternoon was dedicated to invited speakers’ presentations. The speakers were chosen because of their involvement in projects external/complementary to ABINIT.

Short report

The atmosphere of the workshop was conducive to creativity and the involvement of participants remained high until the very last hackathon session. The entire workshop was particularly productive.

The hackathon sessions took place in a very well suited setting. The subgroups were shared among three rooms (one big and two medium ones) and had their own dedicated work environment, which made it easier to resume work after interruptions. At the beginning of the workshop, a team distribution session was proposed. During this session, the organizers presented different hackathon proposals, each accompanied by clear objectives and specific deliverables. The participants then selected their preferred objectives, and met for 4 hackathon sessions spread over the 4 days of the workshop.
Between the hackathon sessions, synchronization points were organized. Each group had the possibility of presenting alternatives to all the participants, to optimize the decision-making process. The last day, the follow-up of the workshop was considered. Leaders were identified who will be in charge of finalizing the hackathon targets (if not reached during the workshop) and their concrete implementation.
See hackathon list below.

The discussion sessions were also very fruitful. During two afternoons, the participants split into discussion groups, each focused on a topic. Each participant took part in several groups, but the discussion leader was kept stable and made the link between the different sessions. At the end of the small group discussions, the participants gathered and each leader presented the ideas proposed by the group.
Concrete decisions have been made, for example: – organize more on-line developer meetings, – better use CI tools, – create a slack channel for the developer team, – eliminate outdated documentation on the website, – introduce new coding models to interface ABINT with libraries/tools. etc.

The three guest presentations broadened the horizon of the workshop and opened it up to the external community. The guest speakers had been chosen for their link with other related collaborative projects (the Yambo, TDEP, and DP/Exc codes).

The first evening was devoted to “flash” presentations. Everyone had to make a very short presentation (3′ max, 1 slide max). Presentations were about new or future developments, scientific results, or any other subject related to ABINIT. In 90′, we were able to see a very complete panorama of the various development projects linked to the code.

  • Bernard Amadon, Marc Torrent, François Jollet
    CEA-Bruyères-le-Châtel, Université Paris-Saclay, France
  • Xavier Gonze
    Université Catholique de Louvain, Belgium
  • Matthieu Verstraete
    Université de Liège, Belgium
Detailed Program

See detail on website.

Monday, May 16, 2022

Morning: preparation of discussion and hackathons
Brainstorming and team allocation
Afternoon: small group discussions followed by a global discussion
Topics :

  • ABINIT forum: status, interaction with users, new features?
  • How to align our tools to common software?
  • Management of ABINIT collaborative development: representation of groups, decision making, tool?
  • Emerging themes: ABINIT in the future, emerging scientific topics and technologies?
  • Promotion of ABINIT: events, numerical tools, networks, industry?

Evening: “flash” presentations

Tuesday, May 17, 2022

Morning: hackathons
Afternoon: small group discussions followed by a global discussion
Topics :

  • Improvement of code quality: bug tracking, modernizing, new standards, documentation?
  • Interaction with other codes/librairies/tools?
Wednesday, May 18, 2022

Morning: hackathons
Afternoon: invited presentations
Evening: social dinner in Concarneau city

Thursday, May 19, 2022

Morning: hackathons
Afternoon: closing discussions

Invited speakers
  • Valérie Véniard
    Ecole Polytechnique, Palaiseau, France
    Optical nonlinear processes in semiconductors in the presence of a DC field: an ab-initio description
  • Olle Hellman
    Weizmann Institute of Science, Rehovot 76100, Israel
    Slightly different take on Fourier interpolation
  • Davide Sangalli
    Istituto di Struttura della Materia – CNR, Roma, Italy
    Excitons with the yambo code: from the Bethe-Salpeter equation to nonequilibrium excitons and exciton-phonon coupling
List of hackathons
  • Write new tutorials & improve existing ones (manager: X. Gonze)
  • Write a course for S. Cottenier UGent initiative (manager: J. Zwanziger)
  • Clean relaxation algorithms & Unify Molecular Dynamics algos (manager: F. Bruneval)
  • Finalize the HPC test suite & produce a HPC reference benchmark dataset (manager: L. Baguet)
  • Improve/stabilize library detection by the build system (manager: M. Torrent)
  • Write less files or only for some types of calculations (manager: E. Bousquet)
  • Interface ABINIT with Yambo Electron-Phonon Coupling (manager: M. Giantomassi)
  • Improve format and modify writing of DDB file (manager: M. Verstraete)
  • Improve global ABINIT website (manager: F. Jollet)
Feedback from participants

Overall we received very positive feedback about the event. The participants enjoyed the opportunity to interact in-person after 2 years of COVID19 restrictions, but also the specifics of the hackathon format.
Everyone was able to find a place in a small project team, according to their desires, their skills and their specialization in the ABINIT project. The hackathon session efficiency surpassed our initial expectations. Until the end of the workshop, all the participants were strongly involved and the atmosphere was very studious. The visible progress and milestones further motivated the participants.
The presence of the invited speakers from other communities was greatly appreciated, and they were integrated perfectly into the group.
Last but not least: the excursion and the typical Breton meal in the “closed city” of Concarneau were very much appreciated and brought a useful break in the program.

Conclusions and prospects

This workshop was experimental in format and content for the abidev workshops, and was very successful.
As anticipated, concrete decisions have been taken. All of the selected projects for ABINIT software improvement were started and progressed significantly, and several were brought to completion during the time of the workshop, often involving real collaboration between developers from different groups. These projects will continue after the workshop and objectives/deliverables[a] have been clearly set.
The presence of invited people from other communities was a real added value, in the sense that it opened up the workshop to collaboration with other electronic structure tools.
It appears that, for the future, interaction with other projects will be a priority development axis for ABINIT: code sharing, use of common standards, interfacing with libraries, interfacing with high throughput computing tools or with machine learning software, co-development within European projects, co-design during the implementation of computing resources.

We would like to thank our sponsors: Psi-k, above all, but also the CECAM-moser and the CEA.
The project was also supported by the NOMAD Center of Excellence through grants for several participants.

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