Code and Data Interoperability

The MolSSI sponsored a workshop at Virginia Tech, June 5-7, 2017, to focus on software interoperability issues in molecular sciences codes.  The goals of the workshop were to engage community software developers to discuss interoperability issues within MM codes and QM codes and between MM and QM codes, to discuss previously identified use cases, to identify new use cases, and to identify existing solutions and ways to move forward to arrive at community solutions.

A report on the workshop’s outcomes is here.

Organizer: Prof. Theresa Windus

Attendees: MolSSI Interoperability Workshop Attendees

Directions to the workshop from Roanoke Airport.  Directions to other important locations are included in the agenda below.

Agenda

Monday June 5, 2017

7:30 Breakfast (Preston’s Restaurant at the Inn at Virginia Tech)
8:30 Registration (125 Goodwin Hall)
9:00 Welcome – Sally Morton, Dean of the Virginia Tech College of Science
9:10 Overview of MolSSI – T. Daniel Crawford
9:40 Workshop Goals – Theresa Windus
10:00 Interoperability Challenges Within MM – Michael Shirts and Steve Plimpton
10:30 Break
10:45 Interoperability Challenges Within QM – David Sherrill
11:15 Discussion of challenges
11:45 Break to walk to lunch

12:00 Lunch (Preston’s Restaurant at the Inn at Virginia Tech)

1:15  Layers of Interoperability – Ben Pritchard
1:30 Potential QM Use Cases – Daniel Smith
2:00 Potential MM Use Cases – Paul Saxe
2:30 Initial breakout discussions for MM and for QM

Focus on the initial use cases that were discussed in previous talks: Are they representative of important use cases? If not, what is missing? Should additional use cases be made for the missing parts or should they be folded into existing use cases?

 
3:45 Break
4:00 Continue Breakouts

Continue initial points. Flesh out any new use cases that came up in previous session.

 
5:30 Adjourn from sessions

6:30 Dinner at the MolSSI headquarters (Transportation will be provided.  Please be at the front of the hotel at 6:15.)

Tuesday June 6, 2017

7:30 Breakfast  (Preston’s Restaurant at the Inn at Virginia Tech)
8:30 Summary of the QM discussions from Monday (125 Goodwin Hall)
8:45 Summary of the MM discussions from Monday
9:00 Overall discussion of breakout sessions
9:30 Continue breakout discussions for MM and for QM

Show draft of new use cases from the previous day. Start initial requirements gathering for the use cases that can be agreed upon.  If none are agreed upon, then continue those discussions. Formation of working groups to continue discussions after the workshop. Identify leaders if reasonable.

 
10:45 Break
11:00 Interoperability Challenges Within QM/MM – Julia Rice
11:30 Discussion of challenges
11:45 Break to walk to lunch

12:00 Lunch  (Preston’s Restaurant at the Inn at Virginia Tech)

1:15 Potential QM/MM Use Cases
1:45 Initial discussion on the QM/MM use cases

Focus on the initial use cases that were discussed in morning talks: Are they representative of important use cases? If not, what is missing? Should additional use cases be made for the missing parts or should they be folded into existing use cases?

 
3:00 Break
3:20 Continue Discussion

Flesh out any new use cases that came up in previous session

 
5:00 Adjourn for the day

6:00 Dinner at Zeppoli’s Restaurant

Wednesday June 7, 2017

8:00 Breakfast (Preston’s Restaurant at the Inn at Virginia Tech)
9:00 Summary of the QM/MM discussions from Tuesday
9:30 Continue QM/MM discussions

Show draft of new use cases from the previous day. Start initial requirements gathering for the use cases that can be agreed upon.  If none are agreed upon, then continue those discussions.

 
10:30 Break
11:00 Continue discussion

Formation of working groups to continue discussions after the workshop. Identify leaders if reasonable.

 
11:45 Wrap-up and final comments
12:00 End (box lunches available)