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| <!doctype html> <html lang=en > <meta charset=UTF-8 > <meta name=viewport content="width=device-width, initial-scale=1"> <link rel=stylesheet href="/css/franklin.css"> <link rel=stylesheet href="/css/jemdoc.css"> <link rel=icon href="/assets/favicon.svg"> <title>404</title> <main class=outside > <div class=box > <aside class=layout-menu > <div class=menu-category >JuliaMolSim</div> <div class="menu-item "><a href="/">Home</a></div> <div class="menu-item "><a href="/molssi_workshop" class=menu-list-link >MolSSI workshop</a></div> <div class="menu-item "><a href="/juliacon21" class=menu-list-link >JuliaCon 2021</a></div> <div class="menu-item "><a href="/juliacon22" class=menu-list-link >JuliaCon 2022</a></div> </aside> <div class=layout-content > <div class=franklin-content > <div style="margin-top: 40px; font-size: 40px; text-align: center;"> <br> <div style="font-weight: bold;"> 404 </div> <br> <br> The requested page was not found <br> <br> <br> <br> <div style="margin-bottom: 300px; font-size: 24px"> <a href="/">Click here</a> to go back to the homepage. </div> </div> <div class=page-foot > <div class=copyright > © JuliaMolSim community. Last modified: August 19, 2024. Website built with <a href="https://github.com/tlienart/Franklin.jl">Franklin.jl</a> and the <a href="https://julialang.org">Julia programming language</a>. </div> </div> </div> </div> </div> </main> | ||
| <!doctype html> <html lang=en > <meta charset=UTF-8 > <meta name=viewport content="width=device-width, initial-scale=1"> <link rel=stylesheet href="/css/franklin.css"> <link rel=stylesheet href="/css/jemdoc.css"> <link rel=icon href="/assets/favicon.svg"> <title>404</title> <main class=outside > <div class=box > <aside class=layout-menu > <div class=menu-category >JuliaMolSim</div> <div class="menu-item "><a href="/">Home</a></div> <div class="menu-item "><a href="/molssi_workshop" class=menu-list-link >MolSSI workshop</a></div> <div class="menu-item "><a href="/juliacon21" class=menu-list-link >JuliaCon 2021</a></div> <div class="menu-item "><a href="/juliacon22" class=menu-list-link >JuliaCon 2022</a></div> </aside> <div class=layout-content > <div class=franklin-content > <div style="margin-top: 40px; font-size: 40px; text-align: center;"> <br> <div style="font-weight: bold;"> 404 </div> <br> <br> The requested page was not found <br> <br> <br> <br> <div style="margin-bottom: 300px; font-size: 24px"> <a href="/">Click here</a> to go back to the homepage. </div> </div> <div class=page-foot > <div class=copyright > © JuliaMolSim community. Last modified: August 23, 2024. Website built with <a href="https://github.com/tlienart/Franklin.jl">Franklin.jl</a> and the <a href="https://julialang.org">Julia programming language</a>. </div> </div> </div> </div> </div> </main> |
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| <!doctype html> <html lang=en > <meta charset=UTF-8 > <meta name=viewport content="width=device-width, initial-scale=1"> <link rel=stylesheet href="/css/franklin.css"> <link rel=stylesheet href="/css/jemdoc.css"> <link rel=icon href="/assets/favicon.svg"> <title>JuliaMolSim: Molecular Simulations in Julia</title> <main class=outside > <div class=box > <aside class=layout-menu > <div class=menu-category >JuliaMolSim</div> <div class="menu-item link"><a href="/">Home</a></div> <div class="menu-item "><a href="/molssi_workshop" class=menu-list-link >MolSSI workshop</a></div> <div class="menu-item "><a href="/juliacon21" class=menu-list-link >JuliaCon 2021</a></div> <div class="menu-item "><a href="/juliacon22" class=menu-list-link >JuliaCon 2022</a></div> </aside> <div class=layout-content > <div class=franklin-content ><h1 id=juliamolsim ><a href="#juliamolsim" class=header-anchor >JuliaMolSim</a></h1> <p><img src="/assets/juliamolsim.png" alt="JuliaMolSim logo" /></p> <p>Your friendly organisation about molecular and materials simulations in Julia. You can also check us out on <a href="https://github.com/JuliaMolSim">GitHub</a>!</p> <div class=colbox-blue >Rachel and Michael gave a <a href="https://juliacon.org/2024/keynotes/#materials_modeling_bonding_across_atoms_code_and_people">keynote at Juliacon 2024</a> <em>Materials Modeling: Bonding across atoms, code, and people</em>. Their talk also covered the latest developments around JuliaMolSim. (Once talks are online, we will add a YouTube link here)</div> <h2 id=atomsbase_and_atomscalculators_ecosystem ><a href="#atomsbase_and_atomscalculators_ecosystem" class=header-anchor >AtomsBase and AtomsCalculators ecosystem</a></h2> <ul> <li><p><a href="https://github.com/mfherbst/AtomsBase.jl"><strong>AtomsBase</strong></a>: Rooted in our <a href="/juliacon21">Juliacon 2021</a> meeting we started developing <code>AbstractSystem</code> –- 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.</p> <li><p><a href="https://github.com/JuliaMolSim/AtomsCalculators.jl"><strong>AtomsCalculators</strong></a>: A more recent effort, started in 2023, to provide a unified interface for computing key atomistic properties of structures, including energies, forces, virial stresses.</p> </ul> <p>Integrating with the above interfaces are the following packages from the JuliaMolSim ecosystem:</p> <ul> <li><p><a href="https://github.com/JuliaMolSim/AtomsBuilder.jl">AtomsBuilder.jl</a>: Package for building structures as <code>AbstractSystem</code>s (surfaces, defects, ...)</p> <li><p><a href="https://github.com/mfherbst/AtomsIO.jl">AtomsIO.jl</a>: Read and write structures/trajectories to a variety of file formats</p> <li><p><a href="https://github.com/ACEsuit/ACEpotentials.jl">ACEpotentials.jl</a>: Interatomic potential learning using the Atomic cluster expansion; see also <a href="https://github.com/ACEsuit">ACEsuit</a> for related packages.</p> <li><p><a href="https://dftk.org">DFTK.jl</a>: A flexible code for density-functional theory simulations</p> <li><p><a href="https://github.com/JuliaMolSim/EmpiricalPotentials.jl">EmpiricalPotentials.jl</a> and <a href="https://github.com/cesmix-mit/InteratomicPotentials.jl">InteratomicPotentials.jl</a>: Simple parametrised materials potentials (EAM, LJ, ...)</p> <li><p><a href="https://juliamolsim.github.io/Molly.jl/stable/">Molly.jl</a>: Molecular simulation in Julia</p> </ul> <h2 id=other_packages ><a href="#other_packages" class=header-anchor >Other packages</a></h2> <p>Some other packages for molecular and materials modelling worth mentioning:</p> <ul> <li><p><a href="https://github.com/qiaojunfeng/Wannier.jl">Wannier.jl</a>: Wannier localisation of electronic structures</p> </ul> <h2 id=contacting_us ><a href="#contacting_us" class=header-anchor >Contacting us</a></h2> <p>Get involved in ongoing conversations by joining our <a href="https://juliamolsim.zulipchat.com/register/">Zulip chat</a>!</p> <p>There is also a #juliamolsim channel on the <a href="https://julialang.org/slack/">Julia Slack</a>, but we make fewer promises about checking this regularly...</p> <h2 id=virtual_meetings ><a href="#virtual_meetings" class=header-anchor >Virtual meetings</a></h2> <ul> <li><p><a href="/juliacon21">Birds of Feather at JuliaCon 2021</a></p> <li><p><a href="/juliacon22">Minisymposium at JuliaCon 2022</a></p> </ul> <div class=page-foot > <div class=copyright > © JuliaMolSim community. Last modified: August 19, 2024. Website built with <a href="https://github.com/tlienart/Franklin.jl">Franklin.jl</a> and the <a href="https://julialang.org">Julia programming language</a>. </div> </div> </div> </div> </div> </main> | ||
| <!doctype html> <html lang=en > <meta charset=UTF-8 > <meta name=viewport content="width=device-width, initial-scale=1"> <link rel=stylesheet href="/css/franklin.css"> <link rel=stylesheet href="/css/jemdoc.css"> <link rel=icon href="/assets/favicon.svg"> <title>JuliaMolSim: Molecular Simulations in Julia</title> <main class=outside > <div class=box > <aside class=layout-menu > <div class=menu-category >JuliaMolSim</div> <div class="menu-item link"><a href="/">Home</a></div> <div class="menu-item "><a href="/molssi_workshop" class=menu-list-link >MolSSI workshop</a></div> <div class="menu-item "><a href="/juliacon21" class=menu-list-link >JuliaCon 2021</a></div> <div class="menu-item "><a href="/juliacon22" class=menu-list-link >JuliaCon 2022</a></div> </aside> <div class=layout-content > <div class=franklin-content ><h1 id=juliamolsim ><a href="#juliamolsim" class=header-anchor >JuliaMolSim</a></h1> <p><img src="/assets/juliamolsim.png" alt="JuliaMolSim logo" /></p> <p>Your friendly organisation about molecular and materials simulations in Julia. You can also check us out on <a href="https://github.com/JuliaMolSim">GitHub</a>!</p> <div class=colbox-blue >Rachel and Michael gave a <a href="https://juliacon.org/2024/keynotes/#materials_modeling_bonding_across_atoms_code_and_people">keynote at Juliacon 2024</a> <em>Materials Modeling: Bonding across atoms, code, and people</em>. Their talk also covered the latest developments around JuliaMolSim. (Once talks are online, we will add a YouTube link here)</div> <h2 id=atomsbase_and_atomscalculators_ecosystem ><a href="#atomsbase_and_atomscalculators_ecosystem" class=header-anchor >AtomsBase and AtomsCalculators ecosystem</a></h2> <ul> <li><p><a href="https://github.com/mfherbst/AtomsBase.jl"><strong>AtomsBase</strong></a>: Rooted in our <a href="/juliacon21">Juliacon 2021</a> meeting we started developing <code>AbstractSystem</code> –- 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.</p> <li><p><a href="https://github.com/JuliaMolSim/AtomsCalculators.jl"><strong>AtomsCalculators</strong></a>: A more recent effort, started in 2023, to provide a unified interface for computing key atomistic properties of structures, including energies, forces, virial stresses.</p> </ul> <p>Integrating with the above interfaces are the following packages from the JuliaMolSim ecosystem:</p> <ul> <li><p><a href="https://github.com/JuliaMolSim/AtomsBuilder.jl">AtomsBuilder.jl</a>: Package for building structures as <code>AbstractSystem</code>s (surfaces, defects, ...)</p> <li><p><a href="https://github.com/mfherbst/AtomsIO.jl">AtomsIO.jl</a>: Read and write structures/trajectories to a variety of file formats</p> <li><p><a href="https://github.com/ACEsuit/ACEpotentials.jl">ACEpotentials.jl</a>: Interatomic potential learning using the Atomic cluster expansion; see also <a href="https://github.com/ACEsuit">ACEsuit</a> for related packages.</p> <li><p><a href="https://dftk.org">DFTK.jl</a>: A flexible code for density-functional theory simulations</p> <li><p><a href="https://github.com/JuliaMolSim/EmpiricalPotentials.jl">EmpiricalPotentials.jl</a> and <a href="https://github.com/cesmix-mit/InteratomicPotentials.jl">InteratomicPotentials.jl</a>: Simple parametrised materials potentials (EAM, LJ, ...)</p> <li><p><a href="https://juliamolsim.github.io/Molly.jl/stable/">Molly.jl</a>: Molecular simulation in Julia</p> </ul> <h2 id=other_packages ><a href="#other_packages" class=header-anchor >Other packages</a></h2> <p>Some other packages for molecular and materials modelling worth mentioning:</p> <ul> <li><p><a href="https://github.com/qiaojunfeng/Wannier.jl">Wannier.jl</a>: Wannier localisation of electronic structures</p> </ul> <h2 id=contacting_us ><a href="#contacting_us" class=header-anchor >Contacting us</a></h2> <p>Get involved in ongoing conversations by joining our <a href="https://juliamolsim.zulipchat.com/register/">Zulip chat</a>!</p> <p>There is also a #juliamolsim channel on the <a href="https://julialang.org/slack/">Julia Slack</a>, but we make fewer promises about checking this regularly...</p> <h2 id=virtual_meetings ><a href="#virtual_meetings" class=header-anchor >Virtual meetings</a></h2> <ul> <li><p><a href="/juliacon21">Birds of Feather at JuliaCon 2021</a></p> <li><p><a href="/juliacon22">Minisymposium at JuliaCon 2022</a></p> </ul> <div class=page-foot > <div class=copyright > © JuliaMolSim community. Last modified: August 23, 2024. Website built with <a href="https://github.com/tlienart/Franklin.jl">Franklin.jl</a> and the <a href="https://julialang.org">Julia programming language</a>. </div> </div> </div> </div> </div> </main> |
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| <!doctype html> <html lang=en > <meta charset=UTF-8 > <meta name=viewport content="width=device-width, initial-scale=1"> <link rel=stylesheet href="/css/franklin.css"> <link rel=stylesheet href="/css/jemdoc.css"> <link rel=icon href="/assets/favicon.svg"> <title>JuliaCon 2021 Birds of feather</title> <main class=outside > <div class=box > <aside class=layout-menu > <div class=menu-category >JuliaMolSim</div> <div class="menu-item "><a href="/">Home</a></div> <div class="menu-item "><a href="/molssi_workshop" class=menu-list-link >MolSSI workshop</a></div> <div class="menu-item "><a href="/juliacon21" class=menu-list-link >JuliaCon 2021</a></div> <div class="menu-item "><a href="/juliacon22" class=menu-list-link >JuliaCon 2022</a></div> </aside> <div class=layout-content > <div class=franklin-content ><h1 id=juliacon_2021_birds_of_feather ><a href="#juliacon_2021_birds_of_feather" class=header-anchor >JuliaCon 2021 Birds of feather</a></h1> <p>The "kickoff" of JuliaMolSim was the <a href="https://pretalx.com/juliacon2021/talk/ZQJAW3/">the BoF session</a> at 2021 JuliaCon.</p> <p>If you missed it you can find the <a href="https://github.com/JuliaMolSim/Juliacon2021">notes on GitHub</a>.</p> <div class=page-foot > <div class=copyright > © JuliaMolSim community. Last modified: August 19, 2024. Website built with <a href="https://github.com/tlienart/Franklin.jl">Franklin.jl</a> and the <a href="https://julialang.org">Julia programming language</a>. </div> </div> </div> </div> </div> </main> | ||
| <!doctype html> <html lang=en > <meta charset=UTF-8 > <meta name=viewport content="width=device-width, initial-scale=1"> <link rel=stylesheet href="/css/franklin.css"> <link rel=stylesheet href="/css/jemdoc.css"> <link rel=icon href="/assets/favicon.svg"> <title>JuliaCon 2021 Birds of feather</title> <main class=outside > <div class=box > <aside class=layout-menu > <div class=menu-category >JuliaMolSim</div> <div class="menu-item "><a href="/">Home</a></div> <div class="menu-item "><a href="/molssi_workshop" class=menu-list-link >MolSSI workshop</a></div> <div class="menu-item "><a href="/juliacon21" class=menu-list-link >JuliaCon 2021</a></div> <div class="menu-item "><a href="/juliacon22" class=menu-list-link >JuliaCon 2022</a></div> </aside> <div class=layout-content > <div class=franklin-content ><h1 id=juliacon_2021_birds_of_feather ><a href="#juliacon_2021_birds_of_feather" class=header-anchor >JuliaCon 2021 Birds of feather</a></h1> <p>The "kickoff" of JuliaMolSim was the <a href="https://pretalx.com/juliacon2021/talk/ZQJAW3/">the BoF session</a> at 2021 JuliaCon.</p> <p>If you missed it you can find the <a href="https://github.com/JuliaMolSim/Juliacon2021">notes on GitHub</a>.</p> <div class=page-foot > <div class=copyright > © JuliaMolSim community. Last modified: August 23, 2024. Website built with <a href="https://github.com/tlienart/Franklin.jl">Franklin.jl</a> and the <a href="https://julialang.org">Julia programming language</a>. </div> </div> </div> </div> </div> </main> |
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