The Molecular Sciences Software Institute (MolSSI) is generously sponsoring a workshop organized by Rachel Kurchin with the help of the JuliaMolSim community.
There are two core purposes to this workshop:
Convene users and developers of existing interfaces and packages to strengthen collaboration within the JuliaMolSim community.
Bring in perspectives of the broader computational molecular/materials science community to spur sharing of best practices and lessons learned and spark conversations about fruitful future directions and collaborations.
As such, if you are a computational molecular/materials scientist – and already a Julia user, or are just Julia-curious – we'd love to have you with us (either in-person or virtually)!
The workshop is free to attend and will take place at Carnegie Mellon University in Pittsburgh, PA from October 20-23, 2024, with a hybrid option for those unable to attend in person. CLICK HERE to register! Deadline: September 20
There is a discounted hotel block available at the nearby Marriott Courtyard Pittsburgh University Center; see the link in registration form to book.
If travel/lodging costs are a significant barrier for you, please reach out as soon as possible to discuss potential partial financial support options.
Unless otherwise noted, all activities will take place in the Bosch Spark Conference Room (5201 Scott Hall).
To be as welcoming and inclusive as possible to attendees that are not already Julia users, we will kick off with a half-day accelerated introduction to the language targeted at an audience that is already proficient at programming in some other language.
If you already know Julia, you are still welcome to attend!
2:00-5:00 Intro to Julia (Ethan Meitz and Leticia Madureira)
The first full day of the workshop will focus on the current interfaces (morning) and tools (late morning and afternoon) available in Julia for computational molecular and materials science.
8:30-9:00 Breakfast and introduction from Prof. Rachel Kurchin
9:00-9:30 AtomsBase interface
9:30-10:00 AtomsCalculators interface (Dr. Teemu Järvinen)
10:00-10:15 Break
10:15-12:15 DFTK introduction and hands-on demo (Prof. Michael Herbst)
12:15-1:15 Lunch
1:15-3:15 Molly introduction and hands-on demo (Dr. Joe Greener)
3:15-3:45 Coffee break
3:45-5:45 ACE and ACEPotentials introduction and hands-on demo (Prof. Christoph Ortner and Dr. Chuck Witt)
evening Group dinner at The Porch
The second day will feature presentations on non-Julia interfaces and tools, with a focus on key design/governance decisions made along their development trajectories. In the afternoon, we will discuss together what the JuliaMolSim community can learn from these journeys.
8:30-9:00 Breakfast and introduction from Prof. Rachel Kurchin
9:00-9:45 ASE (Dr. Ask Hjorth Larsen)
9:45-10:30 AiiDA (Dr. Jason Yu)
10:30-10:45 Break
10:45-11:30 AFLOW (Dr. Simon Divilov)
11:30-12:15 QCSchema (Dr. Lori Burns)
12:15-12:30 Brief discussion and planning for afternoon topics
12:30-1:30 Lunch
1:30-5:00 Semi-structured discussions on future priorities, including planning for Wednesday hackathon! (More detailed topic list TBA)
Taking inspiration from JuliaCon, we will conclude the workshop with a hackathon to begin working on projects including:
Ideas brainstormed in discussions on Tuesday afternoon
Existing issues in ecosystem packages
Improving documentation – a great place for newer Julia users to provide crucial input, especially since developers of many packages will be present!