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2 changes: 1 addition & 1 deletion dev/benchmark/index.html
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p = plot_scaling(results)</code></pre><p>You can also use <code>judge</code> for the results</p><pre><code class="language-julia hljs"># Compare 2 and 4 threads
j = judge(results[3], results[2])
show(j.benchmarkgroup)</code></pre><p>It is also possible to do the benchmark on a specific branch. This is done by givin <code>bench_scaling</code> an extra parameter for branch</p><pre><code class="language-julia hljs"># same as above but for &quot;my-branch&quot; branch
results = bench_scaling([1,2,4,8]; branch=&quot;my-branch&quot;) </code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../molly/">« Using ACE in Molly</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.24 on <span class="colophon-date" title="Tuesday 20 June 2023 12:37">Tuesday 20 June 2023</span>. Using Julia version 1.9.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
results = bench_scaling([1,2,4,8]; branch=&quot;my-branch&quot;) </code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../molly/">« Using ACE in Molly</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.24 on <span class="colophon-date" title="Tuesday 20 June 2023 13:16">Tuesday 20 June 2023</span>. Using Julia version 1.9.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
23 changes: 1 addition & 22 deletions dev/index.html
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cutoff_unit=u&quot;Å&quot;
)

ace_energy(pot_ev, data)</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">-871140.7980157831 eV</code></pre><p>Alternatively you can overload the default unit by giving it explicitely</p><pre><code class="language-julia-repl hljs" style="display:block;">julia&gt; ace_energy(pot_ev, data; energy_unit=&quot;hartree&quot;)</code><code class="nohighlight hljs ansi" style="display:block;">ERROR: MethodError: no method matching *(::Float64, ::String)

Closest candidates are:
*(::Any, ::Any, !Matched::Any, !Matched::Any...)
@ Base operators.jl:578
*(::T, !Matched::T) where T&lt;:Union{Float16, Float32, Float64}
@ Base float.jl:410
*(!Matched::Union{AbstractChar, AbstractString}, ::Union{AbstractChar, AbstractString}...)
@ Base strings/basic.jl:260
...

Stacktrace:
[1] ace_energy(V::JuLIP.Potentials.OneBody{Float64}, as::FastSystem{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(Å,), 𝐋, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}; domain::UnitRange{Int64}, energy_unit::String, kwargs::Base.Pairs{Symbol, Any, Tuple{Symbol, Symbol, Symbol}, NamedTuple{(:executor, :length_unit, :cutoff_unit), Tuple{Transducers.ThreadedEx{NamedTuple{(), Tuple{}}}, Unitful.FreeUnits{(Å,), 𝐋, nothing}, Unitful.FreeUnits{(Å,), 𝐋, nothing}}}})
@ ACEmd ~/work/ACEmd.jl/ACEmd.jl/src/api.jl:22
[2] (::ACEmd.var&quot;#22#23&quot;{UnitRange{Int64}, Transducers.ThreadedEx{NamedTuple{(), Tuple{}}}, String, Unitful.FreeUnits{(Å,), 𝐋, nothing}, Unitful.FreeUnits{(Å,), 𝐋, nothing}, Base.Pairs{Symbol, Union{}, Tuple{}, NamedTuple{(), Tuple{}}}, FastSystem{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(Å,), 𝐋, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}})(V::JuLIP.Potentials.OneBody{Float64})
@ ACEmd ~/work/ACEmd.jl/ACEmd.jl/src/api.jl:63
[3] (::Base.var&quot;#978#983&quot;{ACEmd.var&quot;#22#23&quot;{UnitRange{Int64}, Transducers.ThreadedEx{NamedTuple{(), Tuple{}}}, String, Unitful.FreeUnits{(Å,), 𝐋, nothing}, Unitful.FreeUnits{(Å,), 𝐋, nothing}, Base.Pairs{Symbol, Union{}, Tuple{}, NamedTuple{(), Tuple{}}}, FastSystem{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(Å,), 𝐋, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}}})(r::Base.RefValue{Any}, args::Tuple{JuLIP.Potentials.OneBody{Float64}})
@ Base ./asyncmap.jl:100
[4] macro expansion
@ ./asyncmap.jl:234 [inlined]
[5] (::Base.var&quot;#994#995&quot;{Base.var&quot;#978#983&quot;{ACEmd.var&quot;#22#23&quot;{UnitRange{Int64}, Transducers.ThreadedEx{NamedTuple{(), Tuple{}}}, String, Unitful.FreeUnits{(Å,), 𝐋, nothing}, Unitful.FreeUnits{(Å,), 𝐋, nothing}, Base.Pairs{Symbol, Union{}, Tuple{}, NamedTuple{(), Tuple{}}}, FastSystem{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(Å,), 𝐋, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}}}, Channel{Any}, Nothing})()
@ Base ./task.jl:514</code></pre><p>Following units are taken into account</p><ul><li><code>energy_unit</code> defines the energy unit of the potential</li><li><code>length_unit</code> defines the length unit for the potential</li><li><code>cutoff_unit</code> defines unit for the cutoff that the potential is using</li></ul><ul></ul></article><nav class="docs-footer"><a class="docs-footer-nextpage" href="molly/">Using ACE in Molly »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.24 on <span class="colophon-date" title="Tuesday 20 June 2023 12:37">Tuesday 20 June 2023</span>. Using Julia version 1.9.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
ace_energy(pot_ev, data)</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">-871140.7980157831 eV</code></pre><p>Alternatively you can overload the default unit by giving it explicitely</p><pre><code class="language-julia-repl hljs" style="display:block;">julia&gt; ace_energy(pot_ev, data; energy_unit=u&quot;hartree&quot;)</code><code class="nohighlight hljs ansi" style="display:block;">-871140.7980157831 Eₕ</code></pre><p>Following units are taken into account</p><ul><li><code>energy_unit</code> defines the energy unit of the potential</li><li><code>length_unit</code> defines the length unit for the potential</li><li><code>cutoff_unit</code> defines unit for the cutoff that the potential is using</li></ul><ul></ul></article><nav class="docs-footer"><a class="docs-footer-nextpage" href="molly/">Using ACE in Molly »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.24 on <span class="colophon-date" title="Tuesday 20 June 2023 13:16">Tuesday 20 June 2023</span>. Using Julia version 1.9.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
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# Perform MD
simulate!(sys, simulator, 1000)</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../">« Home</a><a class="docs-footer-nextpage" href="../benchmark/">Benchmarks »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.24 on <span class="colophon-date" title="Tuesday 20 June 2023 12:37">Tuesday 20 June 2023</span>. Using Julia version 1.9.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
simulate!(sys, simulator, 1000)</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../">« Home</a><a class="docs-footer-nextpage" href="../benchmark/">Benchmarks »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.24 on <span class="colophon-date" title="Tuesday 20 June 2023 13:16">Tuesday 20 June 2023</span>. Using Julia version 1.9.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
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<!DOCTYPE html>
<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Search · ACEmd.jl</title><script data-outdated-warner src="../assets/warner.js"></script><link rel="canonical" href="https://ACEsuit.github.io/ACEmd.jl/search/"/><link href="https://cdnjs.cloudflare.com/ajax/libs/lato-font/3.0.0/css/lato-font.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/juliamono/0.045/juliamono.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.13.24/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL=".."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="../assets/documenter.js"></script><script src="../siteinfo.js"></script><script src="../../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../assets/themes/documenter-dark.css" data-theme-name="documenter-dark" data-theme-primary-dark/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="../assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><div class="docs-package-name"><span class="docs-autofit"><a href="../">ACEmd.jl</a></span></div><form class="docs-search" action><input class="docs-search-query" id="documenter-search-query" name="q" type="text" placeholder="Search docs"/></form><ul class="docs-menu"><li><a class="tocitem" href="../">Home</a></li><li><a class="tocitem" href="../molly/">Using ACE in Molly</a></li><li><a class="tocitem" href="../benchmark/">Benchmarks</a></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><nav class="breadcrumb"><ul class="is-hidden-mobile"><li class="is-active"><a href>Search</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Search</a></li></ul></nav><div class="docs-right"><a class="docs-settings-button fas fa-cog" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-sidebar-button fa fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a></div></header><article><p id="documenter-search-info">Loading search...</p><ul id="documenter-search-results"></ul></article><nav class="docs-footer"><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.24 on <span class="colophon-date" title="Tuesday 20 June 2023 12:37">Tuesday 20 June 2023</span>. Using Julia version 1.9.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body><script src="../search_index.js"></script><script src="../assets/search.js"></script></html>
<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Search · ACEmd.jl</title><script data-outdated-warner src="../assets/warner.js"></script><link rel="canonical" href="https://ACEsuit.github.io/ACEmd.jl/search/"/><link href="https://cdnjs.cloudflare.com/ajax/libs/lato-font/3.0.0/css/lato-font.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/juliamono/0.045/juliamono.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.13.24/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL=".."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="../assets/documenter.js"></script><script src="../siteinfo.js"></script><script src="../../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../assets/themes/documenter-dark.css" data-theme-name="documenter-dark" data-theme-primary-dark/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="../assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><div class="docs-package-name"><span class="docs-autofit"><a href="../">ACEmd.jl</a></span></div><form class="docs-search" action><input class="docs-search-query" id="documenter-search-query" name="q" type="text" placeholder="Search docs"/></form><ul class="docs-menu"><li><a class="tocitem" href="../">Home</a></li><li><a class="tocitem" href="../molly/">Using ACE in Molly</a></li><li><a class="tocitem" href="../benchmark/">Benchmarks</a></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><nav class="breadcrumb"><ul class="is-hidden-mobile"><li class="is-active"><a href>Search</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Search</a></li></ul></nav><div class="docs-right"><a class="docs-settings-button fas fa-cog" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-sidebar-button fa fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a></div></header><article><p id="documenter-search-info">Loading search...</p><ul id="documenter-search-results"></ul></article><nav class="docs-footer"><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.24 on <span class="colophon-date" title="Tuesday 20 June 2023 13:16">Tuesday 20 June 2023</span>. Using Julia version 1.9.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body><script src="../search_index.js"></script><script src="../assets/search.js"></script></html>
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