Quantum Chemistry Schema

Dates: November 30th – December 1st, 2017 

Organizers: Dr. Daniel G. A. Smith (MolSSI), Dr. Bert de Jong (LBNL), Dr. Marcus Hanwell (Kitware), and Dr. Aaron Virshup (Autodesk)

Location: Lawrence Berkeley National Laboratory, Berkeley, California

Workshop

The goal of this workshop is to produce a schema that will provide API like access to pre-existing quantum chemistry packages to enable more complex workflows. The core of this is to avoid parsing ASCII-based output files and place output variables, vectors, matrices in a consistent format that can be easily parsed.  Specific attributes that this schema will focus on are:

  • Ability to connect visualizers and GUI’s to QM programs
  • Provide a rigorous record of computation for large scale QM databases
  • Connect to existing Workflow and Translation tools
  • Data transfer between QM programs (Orbitals, Densities, etc.)

This workshop will pull together a large group of academic and commercial program developers to refine the overall scope and desired aspect of the schema. For further information and current discussion please view the schema’s GitHub page.

Logistics

MolSSI, LBNL, and Kitware will cover lodging and food costs. There are airfare stipends available on a as-needed basis. Please get in touch with Daniel Smith (dgasmith@vt.edu) with the reason and amount of required travel stipend to attend this workshop.

If you wish to attend the workshop or join a working group please register at this link before October 21st: https://molssi.typeform.com/to/zfi09k

If you cannot attend the workshop we would encourage all interested parties to provide feed back on the schema’s GitHub page.