September 10
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4:30 pm
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Check-in at the Rutgers Inn and Conference Center (New Brunswick, NJ)
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Evening
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Free
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September 11
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8:00 am
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Breakfast
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8:45 am
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Opening remarks
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9:00 am
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Introductions and flash presentations of hackathon projects
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10:00 am
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Hackathon begins
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12:30 am
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Lunch and presentations
Presentation 1: Volker Blum "Developments in FHI-aims, ELSI, and GIMS" Presentation 2: Xavier Andrade "Programming GPUs from a physicist point of view" |
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2:30 pm
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Hackathon
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6:30 pm
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Hackathon day 1 wrap-up and set goals for day 2
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Evening
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Free
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September 12
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8:00 am
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Breakfast
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8:45 am
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Flash presentations about goals for day 2
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9:30 am
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Hackathon
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12:30 pm
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Lunch
Presentations 3 & 4: The Q-MS collaboration "Quantum multiscale software in python: QEpy, DFTpy, ENVIRONpy and eDFTpy" |
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2:30 pm
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Hackathon
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6:30 pm
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Hackathon day 2 wrap-up and set goals for day 3
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Evening
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Free
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SEPTEMBER 13
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8:00 am
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Breakfast
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8:45 am
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Flash presentations about goals for day 3
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9:30
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Hackathon
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12:30 pm
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Lunch and presentations
Presentation 5: Paul Saxe "SEAMM, graphical, reproducible workflows for molecular and atomistic modeling" Presentation 6: Nathan Kailbart "Moving towards automated workflows" |
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2:30 pm
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Hackathon
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6:30 pm
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Hackathon day 3 wrap-up and set goals for day 4
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Evening
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Free
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SEPTEMBER 14
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8:00 am
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Breakfast
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8:45 am
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Flash presentations about goals for day 4
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9:30 am
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Hackathon
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12:30 pm
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Lunch and presentations
Presentation 7: Etienne Palos "Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry" Presentation 8: Alfredo Correa "The old new thing: the C++ libraries of the INQ code" |
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2:30 pm
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Hackathon
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6:30 pm
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Hackathon day 4 wrap-up and set goals for day 5
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Evening
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Free
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SEPTEMBER 15
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8:00 am
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Breakfast
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|
8:45 am
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Flash presentations about goals for day 5
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|
9:30 am
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Hackathon
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12:30 pm
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Lunch and presentations
Presentation 9: Jorge Nochebuena "Implementation of GEM* for QM/MM calculations" Presentation 10: Mouyi Weng "Barrier simulation and Raman spectroscopy simulation with implicit solvent model and electrochemical potential" |
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2:30 pm
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Hackathon
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5:30 pm
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Hackathon day 5 wrap-up
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Evening
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Hackathon Dinner
Speaker: TBD |
SEPTEMBER 16
|
8:00 am
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Breakfast
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|
10:00 am
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Check-out
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Coffee will be available at any time during the day!
