Hackathons / Program FA 2023

2023 Quantum Multiscale Hackathon

A week of collaborative coding at the Rutgers University Inn and Conference Center.

Details
September 10–16, 2023
Rutgers University Inn and Conference Center
New Brunswick, NJ · In person
Themes (preliminary)
  • QM/MM/Continuum
  • Embedding in Python
  • Workflows and ML
  • Code documentation
  • TDDFT
Software (A–Z)

Confirmed Participants

Schedule

4:30 pmCheck-in at the Rutgers Inn and Conference Center (New Brunswick, NJ)
EveningFree
8:00 amBreakfast
8:45 amOpening remarks
9:00 amIntroductions and flash presentations of hackathon projects
10:00 amHackathon begins
12:30 pmLunch and presentations · Volker Blum "Developments in FHI-aims, ELSI, and GIMS" · Xavier Andrade "Programming GPUs from a physicist point of view"
2:30 pmHackathon
6:30 pmHackathon day 1 wrap-up and set goals for day 2
EveningFree
8:00 amBreakfast
8:45 amFlash presentations about goals for day 2
9:30 amHackathon
12:30 pmLunch · Presentations 3 & 4: The Q-MS collaboration "Quantum multiscale software in python: QEpy, DFTpy, ENVIRONpy and eDFTpy"
2:30 pmHackathon
6:30 pmHackathon day 2 wrap-up and set goals for day 3
EveningFree
8:00 amBreakfast
8:45 amFlash presentations about goals for day 3
9:30 amHackathon
12:30 pmLunch and presentations · Paul Saxe "SEAMM, graphical, reproducible workflows for molecular and atomistic modeling" · Nathan Kailbart "Moving towards automated workflows"
2:30 pmHackathon
6:30 pmHackathon day 3 wrap-up and set goals for day 4
EveningFree
8:00 amBreakfast
8:45 amFlash presentations about goals for day 4
9:30 amHackathon
12:30 pmLunch and presentations · Etienne Palos "Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry" · Alfredo Correa "The old new thing: the C++ libraries of the INQ code"
2:30 pmHackathon
6:30 pmHackathon day 4 wrap-up and set goals for day 5
EveningFree
8:00 amBreakfast
8:45 amFlash presentations about goals for day 5
9:30 amHackathon
12:30 pmLunch and presentations · Jorge Nochebuena "Implementation of GEM* for QM/MM calculations" · Mouyi Weng "Barrier simulation and Raman spectroscopy simulation with implicit solvent model and electrochemical potential"
2:30 pmHackathon
5:30 pmHackathon Wrap-up
5:30 pmHackathon Dinner · Speaker: TBD
8:00 amBreakfast
10:00 amCheck-out

Coffee will be available at any time during the day!