Merge pull request #11 from JuliaMolSim/molssi_workshop

add MolSSI workshop page

Author: rkurchin

.gitignore

@@ -6,4 +6,5 @@ package-lock.json
 .*.swp
 .*.swo
 _assets/scripts/output/
-Manifest.toml
+Manifest.toml
+.vscode/*

_assets/molssi_main_logo.png

@@ -3,7 +3,8 @@
     <aside class="layout-menu">
       <div class="menu-category">JuliaMolSim</div>
       <div class="menu-item {{ispage index.html}}link{{end}}"><a href="/">Home</a></div>
-	  <div class="menu-item {{ispage juliacon21/index.html}}link{{end}}"><a href="/juliacon21" class="menu-list-link">JuliaCon 2021</a></div>
+      <div class="menu-item {{ispage molssi_workshop/index.html}}link{{end}}"><a href="/molssi_workshop" class="menu-list-link">MolSSI workshop</a></div>
+      <div class="menu-item {{ispage juliacon21/index.html}}link{{end}}"><a href="/juliacon21" class="menu-list-link">JuliaCon 2021</a></div>
 	  <div class="menu-item {{ispage juliacon22/index.html}}link{{end}}"><a href="/juliacon22" class="menu-list-link">JuliaCon 2022</a></div>
     </aside>
     <div class="layout-content">

_layout/menu.html

@@ -8,10 +8,10 @@ Your friendly organisation about molecular and materials simulations in Julia.
 You can also check us out on [GitHub](https://github.com/JuliaMolSim)!
 
 @@colbox-blue
-Rachel and Michael will give a
+Rachel and Michael gave a
 [keynote at Juliacon 2024](https://juliacon.org/2024/keynotes/#materials_modeling_bonding_across_atoms_code_and_people)
 *Materials Modeling: Bonding across atoms, code, and people*.
-Their talk will also cover the latest developments around JuliaMolsim.
+Their talk also covered the latest developments around JuliaMolSim. (Once talks are online, we will add a YouTube link here)
 @@
 
 ## AtomsBase and AtomsCalculators ecosystem

index.md

@@ -0,0 +1,67 @@
+# MolSSI workshop on Julia for Computational Molecular and Materials Science \label{molssi_workshop}
+
+![MolSSI logo](/assets/molssi_main_logo.png)
+
+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.
+
+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.
+
+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)!
+
+## 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!
+
+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.
+
+## Agenda (tentative)
+
+Unless otherwise noted, all activities will take place in the Bosch Spark Conference Room (5201 Scott Hall).
+
+### 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.*
+
+*If you already know Julia, you are still welcome to attend!*
+
+**2:00-5:00** Intro to Julia ([Ethan Meitz](https://ethanmeitz.com/) and [Leticia Madureira](https://github.com/Leticia-maria))
+
+### Day 1 (Monday, October 21): State of the Ecosystem
+
+*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](https://engineering.cmu.edu/directory/bios/kurchin-rachel.html)
+
+**9:00-9:30** AtomsBase interface
+
+**9:30-10:00** AtomsCalculators interface (Dr. [Teemu Järvinen](https://github.com/tjjarvinen))
+
+**10:00-12:00** DFTK introduction and hands-on demo (Prof. [Michael Herbst](https://michael-herbst.com/))
+
+
+**12:00-1:00** Lunch
+
+
+**1:00-3:00** Molly introduction and hands-on demo (Dr. [Joe Greener](https://jgreener64.github.io/))
+
+**3:00-3:30** Coffee break
+
+**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))
+
+**evening** Group dinner at [The Porch](https://www.dineattheporch.com/schenley)
+
+### 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.*
+
+**morning** Exact details still TBD, but will include talks on QCSchema, ASE, pymatgen, AiiDA, and possibly other tools from the broader ecosystem
+
+**afternoon** Semi-structured discussions on future priorities, including planning for Wednesday hackathon!
+
+
+### 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!*