build based on 186c2d1

Author: Documenter.jl

dev/.documenter-siteinfo.json

@@ -1 +1 @@
-{"documenter":{"julia_version":"1.10.4","generation_timestamp":"2024-08-16T12:36:48","documenter_version":"1.5.0"}}
+{"documenter":{"julia_version":"1.11.1","generation_timestamp":"2024-10-30T14:49:06","documenter_version":"1.7.0"}}

dev/NQCDistributions/overview/index.html

@@ -5,7 +5,7 @@
 emt = pyimport("ase.calculators.emt")
 
 h2 = ase.Atoms("H2", pylist([(0, 0, 0), (0, 0, 0.74)]))
-h2.calc = emt.EMT()</code></pre><p>Next, the <a href="../../api/NQCModels/adiabaticmodels/#NQCModels.AdiabaticModels.AdiabaticASEModel"><code>AdiabaticASEModel</code></a> is created by passing the <code>ase.Atoms</code> object directly to the model:</p><pre><code class="language-julia-repl hljs" style="display:block;">julia&gt; using NQCModels</code><code class="nohighlight hljs ansi" style="display:block;"></code><br/><code class="language-julia-repl hljs" style="display:block;">julia&gt; model = AdiabaticASEModel(h2)</code><code class="nohighlight hljs ansi" style="display:block;">AdiabaticASEModel{PythonCall.Core.Py}(&lt;py Atoms(symbols=&#39;H2&#39;, pbc=False, calculator=EMT(...))&gt;)</code></pre><p>Now the model can be used in the same way as any of the previously introduced analytic models.</p><pre><code class="language-julia-repl hljs" style="display:block;">julia&gt; potential(model, rand(3, 2))</code><code class="nohighlight hljs ansi" style="display:block;">2.576785820054382</code><br/><code class="language-julia-repl hljs" style="display:block;">julia&gt; derivative(model, rand(3, 2))</code><code class="nohighlight hljs ansi" style="display:block;">3×2 Matrix{Float64}:
- -1.82378   1.82378
-  3.66109  -3.66109
- -3.66468   3.66468</code></pre><div class="admonition is-success"><header class="admonition-header">Tip</header><div class="admonition-body"><p>In theory, this should work with any of the ASE calculators that correctly implement the <code>get_potential_energy</code> and <code>get_forces</code> functions. For instance, you can use <a href="https://github.com/atomistic-machine-learning/schnetpack">SchNetPack (SPK)</a> by passing their ASE calculator to the <code>AdiabaticASEModel</code>. Take a look at <a href="../neuralnetworkmodels/#Neural-network-models">Neural network models</a> to learn more.</p></div></div></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../analyticmodels/">« Analytic model library</a><a class="docs-footer-nextpage" href="../neuralnetworkmodels/">Neural network models »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.5.0 on <span class="colophon-date" title="Friday 16 August 2024 12:36">Friday 16 August 2024</span>. Using Julia version 1.10.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
+h2.calc = emt.EMT()</code></pre><p>Next, the <a href="../../api/NQCModels/adiabaticmodels/#NQCModels.AdiabaticModels.AdiabaticASEModel"><code>AdiabaticASEModel</code></a> is created by passing the <code>ase.Atoms</code> object directly to the model:</p><pre><code class="language-julia-repl hljs" style="display:block;">julia&gt; using NQCModels</code><code class="nohighlight hljs ansi" style="display:block;"></code><br/><code class="language-julia-repl hljs" style="display:block;">julia&gt; model = AdiabaticASEModel(h2)</code><code class="nohighlight hljs ansi" style="display:block;">AdiabaticASEModel{PythonCall.Core.Py}(&lt;py Atoms(symbols=&#39;H2&#39;, pbc=False, calculator=EMT(...))&gt;)</code></pre><p>Now the model can be used in the same way as any of the previously introduced analytic models.</p><pre><code class="language-julia-repl hljs" style="display:block;">julia&gt; potential(model, rand(3, 2))</code><code class="nohighlight hljs ansi" style="display:block;">0.20491842120071804</code><br/><code class="language-julia-repl hljs" style="display:block;">julia&gt; derivative(model, rand(3, 2))</code><code class="nohighlight hljs ansi" style="display:block;">3×2 Matrix{Float64}:
+  0.481642  -0.481642
+  0.818436  -0.818436
+ -0.113836   0.113836</code></pre><div class="admonition is-success"><header class="admonition-header">Tip</header><div class="admonition-body"><p>In theory, this should work with any of the ASE calculators that correctly implement the <code>get_potential_energy</code> and <code>get_forces</code> functions. For instance, you can use <a href="https://github.com/atomistic-machine-learning/schnetpack">SchNetPack (SPK)</a> by passing their ASE calculator to the <code>AdiabaticASEModel</code>. Take a look at <a href="../neuralnetworkmodels/#Neural-network-models">Neural network models</a> to learn more.</p></div></div></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../analyticmodels/">« Analytic model library</a><a class="docs-footer-nextpage" href="../neuralnetworkmodels/">Neural network models »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.7.0 on <span class="colophon-date" title="Wednesday 30 October 2024 14:49">Wednesday 30 October 2024</span>. Using Julia version 1.11.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>

dev/NQCModels/analyticmodels/f4605f7d.svg dev/NQCModels/analyticmodels/180dadb3.svg

@@ -18,4 +18,4 @@
 r = [0 0; 0 0; 0 ustrip(auconvert(0.74u"Å"))]
 
 potential(model, r)
-derivative(model, r)</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../ase/">« ASE interface</a><a class="docs-footer-nextpage" href="../frictionmodels/">Electronic friction models »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.5.0 on <span class="colophon-date" title="Friday 16 August 2024 12:36">Friday 16 August 2024</span>. Using Julia version 1.10.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
+derivative(model, r)</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../ase/">« ASE interface</a><a class="docs-footer-nextpage" href="../frictionmodels/">Electronic friction models »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.7.0 on <span class="colophon-date" title="Wednesday 30 October 2024 14:48">Wednesday 30 October 2024</span>. Using Julia version 1.11.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>

dev/NQCModels/analyticmodels/2a7e48ea.svg dev/NQCModels/analyticmodels/2fcf8962.svg

@@ -56,4 +56,4 @@
    │  ├─ TullyModelThree
    │  └─ TullyModelTwo
    ├─ SpinBoson
-   └─ ThreeStateMorse</code></pre><div class="admonition is-info"><header class="admonition-header">Contributing new models</header><div class="admonition-body"><p>To learn more about NQCModels.jl and learn how to implement new models, visit the <a href="../../devdocs/models/#devdocs-model">developer documentation</a>.</p></div></div></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../../saving_loading/">« Saving and loading</a><a class="docs-footer-nextpage" href="../analyticmodels/">Analytic model library »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.5.0 on <span class="colophon-date" title="Friday 16 August 2024 12:36">Friday 16 August 2024</span>. Using Julia version 1.10.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
+   └─ ThreeStateMorse</code></pre><div class="admonition is-info"><header class="admonition-header">Contributing new models</header><div class="admonition-body"><p>To learn more about NQCModels.jl and learn how to implement new models, visit the <a href="../../devdocs/models/#devdocs-model">developer documentation</a>.</p></div></div></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../../saving_loading/">« Saving and loading</a><a class="docs-footer-nextpage" href="../analyticmodels/">Analytic model library »</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="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.7.0 on <span class="colophon-date" title="Wednesday 30 October 2024 14:48">Wednesday 30 October 2024</span>. Using Julia version 1.11.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>