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# MolSSI workshop on Julia for Computational Molecular and Materials Science \label{molssi_workshop} | ||
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![MolSSI logo](/assets/molssi_main_logo.png) | ||
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The [Molecular Sciences Software Institute (MolSSI)](https://molssi.org/) is generously sponsoring a workshop organized by [Rachel Kurchin](https://engineering.cmu.edu/directory/bios/kurchin-rachel.html) with the help of the JuliaMolSim community. | ||
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There are two core purposes to this workshop: | ||
1. Convene users and developers of existing interfaces and packages to strengthen collaboration within the JuliaMolSim community. | ||
2. 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. | ||
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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)! | ||
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## Logistics and Registration | ||
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](https://form.jotform.com/242276836566165) to register! | ||
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There is a discounted hotel block available at the nearby Marriott Courtyard Pittsburgh University Center; see the link in registration form to book. | ||
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If travel/lodging costs are a significant barrier for you, please reach out as soon as possible to discuss potential partial financial support options. | ||
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## Agenda (tentative) | ||
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Unless otherwise noted, all activities will take place in the Bosch Spark Conference Room (5201 Scott Hall). | ||
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### Day 0 (Sunday, October 20): Intro to Julia | ||
*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.* | ||
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*If you already know Julia, you are still welcome to attend!* | ||
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**2:00-5:00** Intro to Julia ([Ethan Meitz](https://ethanmeitz.com/) and [Leticia Madureira](https://github.com/Leticia-maria)) | ||
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### Day 1 (Monday, October 21): State of the Ecosystem | ||
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*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.* | ||
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**8:30-9:00** Breakfast and introduction from Prof. [Rachel Kurchin](https://engineering.cmu.edu/directory/bios/kurchin-rachel.html) | ||
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**9:00-9:30** AtomsBase interface | ||
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**9:30-10:00** AtomsCalculators interface (Dr. [Teemu Järvinen](https://github.com/tjjarvinen)) | ||
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**10:00-12:00** DFTK introduction and hands-on demo (Prof. [Michael Herbst](https://michael-herbst.com/)) | ||
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**12:00-1:00** Lunch | ||
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**1:00-3:00** Molly introduction and hands-on demo (Dr. [Joe Greener](https://jgreener64.github.io/)) | ||
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**3:00-3:30** Coffee break | ||
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**3:30-5:30** ACE and ACEPotentials introduction and hands-on demo (Prof. [Christoph Ortner](https://personal.math.ubc.ca/~ortner/research/) and Dr. [Chuck Witt](https://seas.harvard.edu/person/chuck-witt)) | ||
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**evening** Group dinner at [The Porch](https://www.dineattheporch.com/schenley) | ||
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### Day 2 (Tuesday, October 22): Looking Outwards | ||
*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.* | ||
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**morning** Exact details still TBD, but will include talks on QCSchema, ASE, pymatgen, AiiDA, and possibly other tools from the broader ecosystem | ||
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**afternoon** Semi-structured discussions on future priorities, including planning for Wednesday hackathon! | ||
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### Day 3 (Wednesday, October 23): Hackathon! | ||
*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!* |