.. _prog2023:

Program FA 2023
===============

2023 Quantum Multiscale Hackathon
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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      **Details**

      | September 10-16, 2023 
      | `Rutgers University Inn and Conference Center <https://inn.rutgers.edu/>`_   
      | New Brunswick, NJ 
      | In person

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      **Themes (preliminary)**

      - QM/MM/Continuum  
      - Embedding in Python  
      - Workflows and ML 
      - Code documentation 
      - TDDFT

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      **Software (A-Z)**

      - `AiiDA <https://www.aiida.net/>`_
      - `Environ <http://www.quantum-environ.org/>`_
      - `FHI-aims <https://fhi-aims.org/>`_
      - `INQ <https://gitlab.com/npneq/inq>`_
      - `Lichem <https://github.com/CisnerosResearch/LICHEM>`_
      - `MBX <http://paesanigroup.ucsd.edu/software/mbx.html>`_
      - `QCArchive <https://docs.qcarchive.molssi.org/>`_, `MDI <https://molssi.org/software/mdi-2/>`_, `SEAMM <https://molssi.org/software/seamm/>`_
      - `QEpy <http://qepy.rutgers.edu/>`_, `DFTpy <http://dftpy.rutgers.edu/>`_, `eDFTpy <http://edftpy.rutgers.edu/>`_  

---------------------------------------------------------------------------------------------

**Confirmed Participants**

- `Paesani group <https://paesanigroup.ucsd.edu/>`_, UCSD
- `MATERIALab <http://www.materialab.org/>`_, Boise State
- `Pavanello group <https://sites.rutgers.edu/prg/>`_, Rutgers
- Marzari group, EPFL
- `MolSSI <https://molssi.org/>`_

.. dropdown:: **SEPTEMBER 10**
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      * - 4:30 pm
        - Check-in at the Rutgers Inn and Conference Center (New Brunswick, NJ)
      * - Evening
        - Free

.. dropdown:: **SEPTEMBER 11**
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      * - 8:00 am
        - Breakfast
      * - 8:45 am
        - Opening remarks
      * - 9:00 am
        - Introductions and flash presentations of hackathon projects
      * - 10:00 am
        - Hackathon begins
      * - 12:30 pm
        - | 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"
      * - 2:30 pm
        - Hackathon
      * - 6:30 pm
        - Hackathon day 1 wrap-up and set goals for day 2
      * - Evening
        - Free

.. dropdown:: **SEPTEMBER 12**
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      * - 8:00 am
        - Breakfast
      * - 8:45 am
        - Flash presentations about goals for day 2
      * - 9:30 am
        - Hackathon
      * - 12:30 pm
        - | Lunch
          | Presentations 3 & 4: The Q-MS collaboration "Quantum multiscale software in python: QEpy, DFTpy, ENVIRONpy and eDFTpy"​
      * - 2:30 pm
        - Hackathon
      * - 6:30 pm
        - Hackathon day 2 wrap-up and set goals for day 3
      * - Evening
        - Free

.. dropdown:: **SEPTEMBER 13**
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      * - 8:00 am
        - Breakfast
      * - 8:45 am
        - Flash presentations about goals for day 3
      * - 9:30 am
        - Hackathon
      * - 12:30 pm
        - | Lunch and presentations
          | Presentation 5: Paul Saxe "SEAMM, graphical, reproducible workflows for molecular and atomistic modeling"
          | ​Presentation 6: Nathan Kailbart "Moving towards automated workflows"
      * - 2:30 pm
        - Hackathon
      * - 6:30 pm
        - Hackathon day 3 wrap-up and set goals for day 4
      * - Evening
        - Free

.. dropdown:: **SEPTEMBER 14**
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      * - 8:00 am
        - Breakfast
      * - 8:45 am
        - Flash presentations about goals for day 4
      * - 9:30 am
        - Hackathon
      * - 12:30 pm
        - | 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​"
      * - 2:30 pm
        - Hackathon
      * - 6:30 pm
        - Hackathon day 4 wrap-up and set goals for day 5
      * - Evening
        - Free

.. dropdown:: **SEPTEMBER 15**
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      * - 8:00 am
        - Breakfast
      * - 8:45 am
        - Flash presentations about goals for day 5
      * - 9:30 am
        - Hackathon  
      * - 12:30 pm
        - | 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​"
      * - 2:30 pm
        - Hackathon
      * - 5:30 pm
        - Hackathon Wrap-up
      * - 5:30 pm
        - | Hackathon Dinner
          | Speaker: TBD 

.. dropdown:: **SEPTEMBER 16**
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      * - 8:00 am
        - Breakfast
      * - 10:00 am
        - Check-out

.. raw:: html

   <div style="text-align: center;">
       <p><strong>Coffee will be available at any time during the day!</strong></p>
   </div>