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Documenter.jl committed Nov 19, 2024
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2 changes: 1 addition & 1 deletion dev/.documenter-siteinfo.json
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{"documenter":{"julia_version":"1.11.1","generation_timestamp":"2024-11-19T06:52:42","documenter_version":"1.8.0"}}
{"documenter":{"julia_version":"1.11.1","generation_timestamp":"2024-11-19T06:54:25","documenter_version":"1.8.0"}}
18 changes: 9 additions & 9 deletions dev/index.html
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&quot;/home/runner/.julia/artifacts/d7fdc17d088c5c7e87a7a107bec744a33e4338e2/Si.upf&quot;</code></pre><p>A <code>PseudoFamily</code> is furthermore an <code>AbstractDict{Symbol,String}</code> for the mapping of element symbol to file path, e.g. one can perform index lookup</p><pre><code class="language-julia hljs">family[:Si]</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">&quot;/home/runner/.julia/artifacts/d7fdc17d088c5c7e87a7a107bec744a33e4338e2/Si.upf&quot;</code></pre><p>or iterate over pairs</p><pre><code class="language-julia hljs">for (k, v) in family
println(k, &quot; =&gt; &quot;, v)
break
end</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">Ag =&gt; /home/runner/.julia/artifacts/d7fdc17d088c5c7e87a7a107bec744a33e4338e2/Ag.upf</code></pre><p>For a list of available identifiers see</p><pre><code class="language-julia hljs">PseudoPotentialData.family_identifiers()</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">32-element Vector{String}:
end</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">Ag =&gt; /home/runner/.julia/artifacts/d7fdc17d088c5c7e87a7a107bec744a33e4338e2/Ag.upf</code></pre><p>For a list of available identifiers see</p><pre><code class="language-julia hljs">PseudoPotentialData.family_identifiers()</code></pre><pre class="documenter-example-output"><code class="nohighlight hljs ansi">20-element Vector{String}:
&quot;pd_nc_sr_pbesol_standard_0.4.1_psp8&quot;
&quot;pd_nc_sr_pbe_standard_0.4.1_psp8&quot;
&quot;pd_nc_sr_lda_standard_0.4.1_psp8&quot;
&quot;gbrv_pbesol_1.5_upf&quot;
&quot;sssp_pbe_precision_1.1.2_upf&quot;
&quot;sssp_pbesol_efficiency_1.1.2_upf&quot;
&quot;pd_nc_sr_lda_stringent_0.4.1_upf&quot;
&quot;pd_nc_fr_pbe_standard_0.4_psp8&quot;
&quot;hgh_pbe_hgh&quot;
&quot;pd_paw_pbe_standard_1.1_xml&quot;
⋮
&quot;pd_nc_sr_pbe_stringent_0.4.1_psp8&quot;
&quot;pd_nc_sr_lda_standard_0.4.1_upf&quot;
&quot;pd_nc_fr_pbesol_stringent_0.4_psp8&quot;
&quot;pd_nc_fr_pbesol_stringent_0.4_upf&quot;
&quot;pd_nc_sr_pbe_stringent_0.4.1_upf&quot;
&quot;pd_nc_sr_pbesol_stringent_0.4.1_psp8&quot;
&quot;pd_nc_fr_pbesol_standard_0.4_upf&quot;
&quot;pd_nc_sr_pbesol_standard_0.4.1_upf&quot;
&quot;pd_nc_fr_pbe_stringent_0.4_psp8&quot;
&quot;pd_nc_fr_pbesol_standard_0.4_psp8&quot;
&quot;pd_nc_sr_pbe_standard_0.4.1_upf&quot;
&quot;pd_nc_fr_pbe_standard_0.4_upf&quot;
&quot;sssp_pbe_efficiency_1.1.2_upf&quot;
&quot;pd_nc_sr_lda_stringent_0.4.1_psp8&quot;
&quot;pd_nc_fr_pbe_stringent_0.4_upf&quot;
&quot;hgh_lda_upf&quot;</code></pre><p>More details on the meaning of these keys is given in the README of the <a href="https://github.com/JuliaMolSim/PseudoLibrary/blob/7c4b71a3b9d70a229d757aa6d546ef22b83a85a9/README.md">PseudoLibrary</a> repository.</p><div class="admonition is-warning"><header class="admonition-header">Rename of pseudopotential identifier reserved</header><div class="admonition-body"><p>The current identifiers for the pseudopotential families is planned to be overhauled. This will be a breaking change, where the minor version of the package will be bumped.</p></div></div><h2 id="Interface"><a class="docs-heading-anchor" href="#Interface">Interface</a><a id="Interface-1"></a><a class="docs-heading-anchor-permalink" href="#Interface" title="Permalink"></a></h2><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.families" href="#PseudoPotentialData.families"><code>PseudoPotentialData.families</code></a> — <span class="docstring-category">Constant</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>The list of all known pseudopotential families.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/932d859ee73c2f983d191efd978974b5f1c2e604/src/PseudoPotentialData.jl#L22">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.PseudoFamily-Tuple{AbstractString}" href="#PseudoPotentialData.PseudoFamily-Tuple{AbstractString}"><code>PseudoPotentialData.PseudoFamily</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Construction of a PseudoFamily from a <code>identifier</code> representing the pseudopotential family to use.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/932d859ee73c2f983d191efd978974b5f1c2e604/src/pseudofamily.jl#L14-L17">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.artifact_directory-Tuple{PseudoFamily}" href="#PseudoPotentialData.artifact_directory-Tuple{PseudoFamily}"><code>PseudoPotentialData.artifact_directory</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Return the directory containing the pseudo files. This downloads the artifact if necessary.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/932d859ee73c2f983d191efd978974b5f1c2e604/src/pseudofamily.jl#L39-L42">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.available_elements-Tuple{PseudoFamily}" href="#PseudoPotentialData.available_elements-Tuple{PseudoFamily}"><code>PseudoPotentialData.available_elements</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Return the list of all pseudopotential files in the artifact</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/932d859ee73c2f983d191efd978974b5f1c2e604/src/pseudofamily.jl#L45">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.family_identifiers-Tuple{}" href="#PseudoPotentialData.family_identifiers-Tuple{}"><code>PseudoPotentialData.family_identifiers</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Get the list of available pseudopotential family identifiers.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/932d859ee73c2f983d191efd978974b5f1c2e604/src/PseudoPotentialData.jl#L15">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.pseudofile-Tuple{PseudoFamily, Symbol}" href="#PseudoPotentialData.pseudofile-Tuple{PseudoFamily, Symbol}"><code>PseudoPotentialData.pseudofile</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Get the full path to the file containing the pseudopotential information for a particular <code>element</code> (identified by an atomic symbol) and a particular pseudopotential <code>family</code>.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/932d859ee73c2f983d191efd978974b5f1c2e604/src/pseudofamily.jl#L56-L60">source</a></section></article></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="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 1.8.0 on <span class="colophon-date" title="Tuesday 19 November 2024 06:52">Tuesday 19 November 2024</span>. Using Julia version 1.11.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
&quot;pd_nc_fr_pbe_stringent_0.4_upf&quot;</code></pre><p>More details on the meaning of these keys is given in the README of the <a href="https://github.com/JuliaMolSim/PseudoLibrary/blob/7c4b71a3b9d70a229d757aa6d546ef22b83a85a9/README.md">PseudoLibrary</a> repository.</p><div class="admonition is-warning"><header class="admonition-header">Rename of pseudopotential identifier reserved</header><div class="admonition-body"><p>The current identifiers for the pseudopotential families is planned to be overhauled. This will be a breaking change, where the minor version of the package will be bumped.</p></div></div><h2 id="Interface"><a class="docs-heading-anchor" href="#Interface">Interface</a><a id="Interface-1"></a><a class="docs-heading-anchor-permalink" href="#Interface" title="Permalink"></a></h2><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.families" href="#PseudoPotentialData.families"><code>PseudoPotentialData.families</code></a> — <span class="docstring-category">Constant</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>The list of all known pseudopotential families.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/5502567bfacef9e18dcbc8059e7fc3b954f2c1a2/src/PseudoPotentialData.jl#L22">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.PseudoFamily-Tuple{AbstractString}" href="#PseudoPotentialData.PseudoFamily-Tuple{AbstractString}"><code>PseudoPotentialData.PseudoFamily</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Construction of a PseudoFamily from a <code>identifier</code> representing the pseudopotential family to use. For a list of valid identifier, see <a href="#PseudoPotentialData.family_identifiers-Tuple{}"><code>family_identifiers</code></a>. A <code>PseudoFamily</code> is an `AbstractDict{Symbol,String} mapping from an element symbol to the full path of the pseudopotential file.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/5502567bfacef9e18dcbc8059e7fc3b954f2c1a2/src/pseudofamily.jl#L14-L20">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.artifact_directory-Tuple{PseudoFamily}" href="#PseudoPotentialData.artifact_directory-Tuple{PseudoFamily}"><code>PseudoPotentialData.artifact_directory</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Return the directory containing the pseudo files. This downloads the artifact if necessary.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/5502567bfacef9e18dcbc8059e7fc3b954f2c1a2/src/pseudofamily.jl#L42-L45">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.available_elements-Tuple{PseudoFamily}" href="#PseudoPotentialData.available_elements-Tuple{PseudoFamily}"><code>PseudoPotentialData.available_elements</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Return the list of all pseudopotential files in the artifact</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/5502567bfacef9e18dcbc8059e7fc3b954f2c1a2/src/pseudofamily.jl#L48">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.family_identifiers-Tuple{}" href="#PseudoPotentialData.family_identifiers-Tuple{}"><code>PseudoPotentialData.family_identifiers</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Get the list of available pseudopotential family identifiers.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/5502567bfacef9e18dcbc8059e7fc3b954f2c1a2/src/PseudoPotentialData.jl#L15">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="PseudoPotentialData.pseudofile-Tuple{PseudoFamily, Symbol}" href="#PseudoPotentialData.pseudofile-Tuple{PseudoFamily, Symbol}"><code>PseudoPotentialData.pseudofile</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><p>Get the full path to the file containing the pseudopotential information for a particular <code>element</code> (identified by an atomic symbol) and a particular pseudopotential <code>family</code>.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/JuliaMolSim/PseudoPotentialData.jl/blob/5502567bfacef9e18dcbc8059e7fc3b954f2c1a2/src/pseudofamily.jl#L59-L63">source</a></section></article></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="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 1.8.0 on <span class="colophon-date" title="Tuesday 19 November 2024 06:54">Tuesday 19 November 2024</span>. Using Julia version 1.11.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
2 changes: 1 addition & 1 deletion dev/objects.inv
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# Sphinx inventory version 2
# Project: PseudoPotentialData.jl
# Version: 0.1.1
# Version: 0.1.2
# The remainder of this file is compressed using zlib.
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