From b95ba48f4e0bb4d5e99c459f80c874198ed02f1b Mon Sep 17 00:00:00 2001 From: rkurchin Date: Tue, 3 Sep 2024 23:45:43 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20=20@=20b0eb1?= =?UTF-8?q?27e98a1e9c9dc2036c23b3eb7235388154c=20=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- 404.html | 2 +- Manifest.toml | 4 ++-- index.html | 2 +- juliacon21/index.html | 2 +- juliacon22/index.html | 2 +- molssi_workshop/index.html | 2 +- sitemap.xml | 8 ++++---- 7 files changed, 11 insertions(+), 11 deletions(-) diff --git a/404.html b/404.html index 60da803..5963aff 100644 --- a/404.html +++ b/404.html @@ -1 +1 @@ - 404

404


The requested page was not found



Click here to go back to the homepage.
© JuliaMolSim community. Last modified: August 23, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file + 404

404


The requested page was not found



Click here to go back to the homepage.
© JuliaMolSim community. Last modified: September 03, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file diff --git a/Manifest.toml b/Manifest.toml index d91c651..efe2af1 100644 --- a/Manifest.toml +++ b/Manifest.toml @@ -75,9 +75,9 @@ uuid = "b77e0a4c-d291-57a0-90e8-8db25a27a240" [[JLLWrappers]] deps = ["Artifacts", "Preferences"] -git-tree-sha1 = "7e5d6779a1e09a36db2a7b6cff50942a0a7d0fca" +git-tree-sha1 = "f389674c99bfcde17dc57454011aa44d5a260a40" uuid = "692b3bcd-3c85-4b1f-b108-f13ce0eb3210" -version = "1.5.0" +version = "1.6.0" [[JSON]] deps = ["Dates", "Mmap", "Parsers", "Unicode"] diff --git a/index.html b/index.html index 7b38c51..d88fdfa 100644 --- a/index.html +++ b/index.html @@ -1 +1 @@ - JuliaMolSim: Molecular Simulations in Julia

JuliaMolSim

JuliaMolSim logo

Your friendly organisation about molecular and materials simulations in Julia. You can also check us out on GitHub!

Rachel and Michael gave a keynote at Juliacon 2024 Materials Modeling: Bonding across atoms, code, and people. Their talk also covered the latest developments around JuliaMolSim. (Once talks are online, we will add a YouTube link here)

AtomsBase and AtomsCalculators ecosystem

  • AtomsBase: Rooted in our Juliacon 2021 meeting we started developing AbstractSystem –- an abstract interface for representing atomistic structures in Julia. The interface is still evolving, but already available in most packages from the JuliaMolSim ecosystem to facilitate the exchange of atomistic structures.

  • AtomsCalculators: A more recent effort, started in 2023, to provide a unified interface for computing key atomistic properties of structures, including energies, forces, virial stresses.

Integrating with the above interfaces are the following packages from the JuliaMolSim ecosystem:

Other packages

Some other packages for molecular and materials modelling worth mentioning:

  • Wannier.jl: Wannier localisation of electronic structures

Contacting us

Get involved in ongoing conversations by joining our Zulip chat!

There is also a #juliamolsim channel on the Julia Slack, but we make fewer promises about checking this regularly...

Virtual meetings

© JuliaMolSim community. Last modified: August 23, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file + JuliaMolSim: Molecular Simulations in Julia

JuliaMolSim

JuliaMolSim logo

Your friendly organisation about molecular and materials simulations in Julia. You can also check us out on GitHub!

Rachel and Michael gave a keynote at Juliacon 2024 Materials Modeling: Bonding across atoms, code, and people. Their talk also covered the latest developments around JuliaMolSim. (Once talks are online, we will add a YouTube link here)

AtomsBase and AtomsCalculators ecosystem

  • AtomsBase: Rooted in our Juliacon 2021 meeting we started developing AbstractSystem –- an abstract interface for representing atomistic structures in Julia. The interface is still evolving, but already available in most packages from the JuliaMolSim ecosystem to facilitate the exchange of atomistic structures.

  • AtomsCalculators: A more recent effort, started in 2023, to provide a unified interface for computing key atomistic properties of structures, including energies, forces, virial stresses.

Integrating with the above interfaces are the following packages from the JuliaMolSim ecosystem:

Other packages

Some other packages for molecular and materials modelling worth mentioning:

  • Wannier.jl: Wannier localisation of electronic structures

Contacting us

Get involved in ongoing conversations by joining our Zulip chat!

There is also a #juliamolsim channel on the Julia Slack, but we make fewer promises about checking this regularly...

Virtual meetings

© JuliaMolSim community. Last modified: September 03, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file diff --git a/juliacon21/index.html b/juliacon21/index.html index 2525e63..6a589c3 100644 --- a/juliacon21/index.html +++ b/juliacon21/index.html @@ -1 +1 @@ - JuliaCon 2021 Birds of feather

JuliaCon 2021 Birds of feather

The "kickoff" of JuliaMolSim was the the BoF session at 2021 JuliaCon.

If you missed it you can find the notes on GitHub.

© JuliaMolSim community. Last modified: August 23, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file + JuliaCon 2021 Birds of feather

JuliaCon 2021 Birds of feather

The "kickoff" of JuliaMolSim was the the BoF session at 2021 JuliaCon.

If you missed it you can find the notes on GitHub.

© JuliaMolSim community. Last modified: September 03, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file diff --git a/juliacon22/index.html b/juliacon22/index.html index 76b949d..c162ab9 100644 --- a/juliacon22/index.html +++ b/juliacon22/index.html @@ -1 +1 @@ - JuliaCon 2022 Minisymposium <a id=juliacon22 class=anchor ></a>

JuliaCon 2022 Minisymposium

Our JuliaCon 2022 minisymposium took place on July 22 from 1400-1700 UTC. You can view the recording here. Slides from some of the talks are linked below.

The agenda is as follows:

Introduction

1400-1410: Introduction to JuliaMolSim, brief history of org with a focus on AtomsBase (Rachel Kurchin)

Talks from Projects using AtomsBase

Each talk will be 15 minutes followed by 5 minutes for Q&A/discussion.

Contributed Community Talks

Each talk will be 15 minutes followed by 5 minutes for Q&A/discussion.

Quick Pitch Session

We’re reserving the last ~half hour for “quick pitches” of community projects. Since a major outcome of last year’s BoF session was the coordination of the team that built AtomsBase, we hope this minisymposium can be a catalyst for further such projects.

Quick pitches given by Rachel Kurchin (seminar series), Pranay Venkatesh (Sclera.jl), José Pereira (ProtoSyn), and Letícia Madureira (QuantumFoca, slides)

© JuliaMolSim community. Last modified: August 23, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file + JuliaCon 2022 Minisymposium <a id=juliacon22 class=anchor ></a>

JuliaCon 2022 Minisymposium

Our JuliaCon 2022 minisymposium took place on July 22 from 1400-1700 UTC. You can view the recording here. Slides from some of the talks are linked below.

The agenda is as follows:

Introduction

1400-1410: Introduction to JuliaMolSim, brief history of org with a focus on AtomsBase (Rachel Kurchin)

Talks from Projects using AtomsBase

Each talk will be 15 minutes followed by 5 minutes for Q&A/discussion.

Contributed Community Talks

Each talk will be 15 minutes followed by 5 minutes for Q&A/discussion.

Quick Pitch Session

We’re reserving the last ~half hour for “quick pitches” of community projects. Since a major outcome of last year’s BoF session was the coordination of the team that built AtomsBase, we hope this minisymposium can be a catalyst for further such projects.

Quick pitches given by Rachel Kurchin (seminar series), Pranay Venkatesh (Sclera.jl), José Pereira (ProtoSyn), and Letícia Madureira (QuantumFoca, slides)

© JuliaMolSim community. Last modified: September 03, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file diff --git a/molssi_workshop/index.html b/molssi_workshop/index.html index 6638c93..b93ba32 100644 --- a/molssi_workshop/index.html +++ b/molssi_workshop/index.html @@ -1 +1 @@ - MolSSI workshop on Julia for Computational Molecular and Materials Science <a id=molssi_workshop class=anchor ></a>

MolSSI workshop on Julia for Computational Molecular and Materials Science

MolSSI logo

The Molecular Sciences Software Institute (MolSSI) is generously sponsoring a workshop organized by Rachel Kurchin 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 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, in-person only): 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 and Leticia Madureira)

Day 1 (Monday, October 21, hybrid): 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

9:00-9:30 AtomsBase interface

9:30-10:00 AtomsCalculators interface (Dr. Teemu Järvinen)

10:00-12:00 DFTK introduction and hands-on demo (Prof. Michael Herbst)

12:00-1:00 Lunch

1:00-3:00 Molly introduction and hands-on demo (Dr. Joe Greener)

3:00-3:30 Coffee break

3:30-5:30 ACE and ACEPotentials introduction and hands-on demo (Prof. Christoph Ortner and Dr. Chuck Witt)

evening Group dinner at The Porch

Day 2 (Tuesday, October 22, hybrid): 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, in-person and on GitHub): 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!

© JuliaMolSim community. Last modified: August 23, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file + MolSSI workshop on Julia for Computational Molecular and Materials Science <a id=molssi_workshop class=anchor ></a>

MolSSI workshop on Julia for Computational Molecular and Materials Science

MolSSI logo

The Molecular Sciences Software Institute (MolSSI) is generously sponsoring a workshop organized by Rachel Kurchin 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 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, in-person only): 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 and Leticia Madureira)

Day 1 (Monday, October 21, hybrid): 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

9:00-9:30 AtomsBase interface

9:30-10:00 AtomsCalculators interface (Dr. Teemu Järvinen)

10:00-12:00 DFTK introduction and hands-on demo (Prof. Michael Herbst)

12:00-1:00 Lunch

1:00-3:00 Molly introduction and hands-on demo (Dr. Joe Greener)

3:00-3:30 Coffee break

3:30-5:30 ACE and ACEPotentials introduction and hands-on demo (Prof. Christoph Ortner and Dr. Chuck Witt)

evening Group dinner at The Porch

Day 2 (Tuesday, October 22, hybrid): 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 agenda still TBD, but will include talks on tools and interfaces from the broader ecosystem including QCSchema, ASE, AiiDA, and AFLOW

afternoon Semi-structured discussions on future priorities, including planning for Wednesday hackathon!

Day 3 (Wednesday, October 23, in-person and on GitHub): 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!

© JuliaMolSim community. Last modified: September 03, 2024. Website built with Franklin.jl and the Julia programming language.
\ No newline at end of file diff --git a/sitemap.xml b/sitemap.xml index 851d2ed..e20f56f 100644 --- a/sitemap.xml +++ b/sitemap.xml @@ -3,25 +3,25 @@ molssi_workshop/index.html - 2024-08-23 + 2024-09-03 monthly 0.5 juliacon22/index.html - 2024-08-23 + 2024-09-03 monthly 0.5 index.html - 2024-08-23 + 2024-09-03 monthly 0.5 juliacon21/index.html - 2024-08-23 + 2024-09-03 monthly 0.5