Integration of ESL modules into electronic-structure codes

The workshop Integration of ESL modules into electronic-structure codes was held in Lausanne February 17 2020 to February 28 2020. It was joined by 21 participants from a large fraction of the electronic structure codes. We had an initial 2 day discussion round followed by coding sessions for 10 days. Discussions were focused on how ESL should proceed in the future and we invite all to join our monthly meetings for a chat, contact us at esl <at> for more information.

Sponsors: CECAM and Psi-K

The workshop was a continuation of a series of workshops in the ESL spirit, see here focused on integrating currently available ESL libraries into existing electronic structure codes.
Some of the goals achieved were:

  • Integration of Psolver into Octopus and SIESTA
  • Improving ESL bundle usability and maintainability. Patches for packages part of the ESL bundle improved the bundles capacity to build more easily.
  • Several bugs found in packages were reported up stream which will eventually go down to the bundle packages (temporary patches are distributed with the ESL bundle).
  • Ensured OMM package has an official release.
  • ELSI-RCI was fully integrated into DFTB+
  • FHI-AIMS integration with LibXC was greatly improved and MGGA can now be used.
  • Preparation of two more ESL bundle packages, abinit-common and libPAW
  • Expand the collaborations of the ESL towards more DFT codes and methodologies

Workshop details, such as the program, participant list and organizers may be found here. The final report will be made available here (not currently available, but will be once a follow-up meeting has finished).

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