2021 Interoperability Workshop

In 2017, the MolSSI held an Interoperability Workshop during which we asked the community to clarify current needs for interoperability among computational molecular sciences (CMS) codes.  We have spent the past four years diligently working towards general solutions to these complex problems, and are excited to announce that several MolSSI interoperability projects are ready for broad-scale adoption.  To assist users and developers in taking advantage of the MolSSI’s contributions, we are announcing a new Interoperability Workshop, to be held online on June 14-16, 2021.  The workshop will run from 11:00 a.m. to 3:00 p.m. (EST).

If you have ever struggled to convert input or output data between CMS codes, toiled to get different codes to collaborate on a single computation, wrestled with finicky and ad hoc multi-code workflows, or simply desired to write and use more modular code, this workshop represents an opportunity to refocus your efforts on scientific research and publication. The workshop will cover all of the MolSSI’s projects in the area of interoperability, including QCArchive, QCEngine, QCSchema, the Simulation Environment for Atomistic and Molecular Modeling (SEAMM), and the MolSSI Driver Interface (MDI), as well as additional projects that are in an earlier state of development.  We will describe the specific interoperability problems each of these solutions address, while also providing detailed guidance to developers interested in incorporating them into their own work.  The workshop schedule follows:

June 14

11:00 – Introduction to the MolSSI (Theresa Windus)
11:30 – Overview of MolSSI Interoperability Efforts (Taylor Barnes)
12:00 – QCSchema, QCEngine, & QCElemental (Lori Burns)
12:30 – QCArchive (Ben Pritchard)
1:00 – Break
1:10 – SEAMM (Paul Saxe)
2:00 – MMIC (Levi Naden)
2:45 – MMSchema (Andrew Abi-Mansour)
3:00 – Adjourn for the day

June 15

11:00 – Speaker Introductions (Taylor Barnes)
11:05 – Invited Speaker: Thomas Keal
11:30 – Invited Speaker: Michele Ceriotti
11:55 – Invited Speaker: Jeff Wagner
12:20 – MDI (Taylor Barnes)
1:00 – Break
1:15 – MDI Mechanic (Taylor Barnes)
1:40 – MDI Plugins (Taylor Barnes)
2:00 – Invited Speaker: Steve Plimpton
2:25 – Invited Speaker: Valerie Welborn
2:50 – Description of Breakout Sessions (Taylor Barnes)
3:00 – Adjourn for the day

June 16

11:00 – Choice of Breakout Session:

  • MDI Demo (Taylor Barnes)
  • SEAMM Demo (Jessica Nash & Eliseo Marin-Rimoldi)
  • MMIC & MMElemental Demo (Levi Naden, Andrew Abi-Mansour, & Sam Ellis)
  • QCEngine, QCSchema, & QCElemental Demos (Lori Burns)

12:55 – Break
1:05 – Choice of Breakout Session:

  • MDI Demo (Taylor Barnes)
  • SEAMM Demo (Jessica Nash & Eliseo Marin-Rimoldi)
  • MMIC & MMElemental Demo (Levi Naden, Andrew Abi-Mansour, & Sam Ellis)
  • QCArchive Demo (Ben Pritchard)

2:50 – Final remarks (Taylor Barnes)
3:00 – Adjourn the workshop

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