Skip to content

Commit

Permalink
deploy: 2a47d17
Browse files Browse the repository at this point in the history
  • Loading branch information
@lbluque
lbluque committed Sep 20, 2023
1 parent b08522e commit 1a67554
Show file tree
Hide file tree
Showing 123 changed files with 3,849 additions and 4,035 deletions.
2 changes: 1 addition & 1 deletion .buildinfo
View file
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: 30603ccdee736a2d6ee8c775462d8363
config: 62d0bbab0b468b73cb176097f4fa3d6c
tags: 645f666f9bcd5a90fca523b33c5a78b7
Binary file modified .doctrees/environment.pickle
View file
Binary file not shown.
Binary file modified .doctrees/examples.doctree
View file
Binary file not shown.
2 changes: 1 addition & 1 deletion .doctrees/nbsphinx/notebooks/creating-a-ce.ipynb
View file
Original file line number Diff line number Diff line change
Expand Up @@ -458,7 +458,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.10.12"
"version": "3.10.11"
}
},
"nbformat": 4,
Expand Down
2 changes: 1 addition & 1 deletion .doctrees/nbsphinx/notebooks/finding-groundstates.ipynb
View file
Original file line number Diff line number Diff line change
Expand Up @@ -2000,7 +2000,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.10.9"
"version": "3.9.13"
}
},
"nbformat": 4,
Expand Down
1 change: 0 additions & 1 deletion .doctrees/nbsphinx/notebooks/index.ipynb
View file
Original file line number Diff line number Diff line change
Expand Up @@ -41,7 +41,6 @@
"* [Creating a basic cluster expansion](creating-a-ce.ipynb): Shows how to set up, create and fit a basic cluster expansion.\n",
"* [Creating a cluster expansion with electrostatics](creating-a-ce-w-electrostatics.ipynb): Shows how to set up, create and fit a basic cluster expansion of an ionic system with an additional Ewald electrostatic term.\n",
"* [Visualizing clusters](cluster-visualization.ipynb): Demonstrates how to use the **crystal-toolkit** package to visualize structures and clusters.\n",
"* [\"Choosing site basis sets\"](choosing-site-basis-sets.ipynb): Illustrates how to choose and inspecte different available site basis sets.\n",
"* [Running canonical Monte Carlo](running-canonical-mc.ipynb): Shows an example of running simple canonical Monte Carlo sampling using a cluster expansion.\n",
"* [Running semigrand canonical Monte Carlo](running-semigrand-mc.ipynb): Shows an example of running simple semigrand canonical Monte Carlo sampling using a cluster expansion.\n",
"* [Running charge neutral semigrand canonical Monte Carlo](running-charge-balanced-gcmc.ipynb): An example of running charge neutral semigrand canonical Monte Carlo sampling using a cluster expansion with ionic species.\n",
Expand Down
2 changes: 1 addition & 1 deletion .doctrees/nbsphinx/notebooks/setting-composition-constraints.ipynb
View file
Original file line number Diff line number Diff line change
Expand Up @@ -175,7 +175,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.10.9"
"version": "3.10.11"
}
},
"nbformat": 4,
Expand Down
Binary file modified .doctrees/notebooks/adding-structures-in-parallel.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/ce-fit-w-centering.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/cluster-visualization.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/creating-a-ce-w-electrostatics.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/creating-a-ce.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/finding-groundstates.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/generating-sqs.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/index.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/lmo-drx-ce-mc.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/openmp-parallelism.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/running-canonical-mc.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/running-charge-balanced-gcmc.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/running-ewald-sim_anneal.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/running-semigrand-mc.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/setting-composition-constraints.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/training-data-preparation.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/wang-landau-ising.doctree
View file
Binary file not shown.
Binary file modified .doctrees/notebooks/wip/basis-orthogonalization.doctree
View file
Binary file not shown.
86 changes: 42 additions & 44 deletions _modules/index.html
View file
Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Overview: module code &#8212; smol 0.1.dev1+gac52e63 documentation</title>
<title>Overview: module code &#8212; smol 0.5.2 documentation</title>



Expand Down Expand Up @@ -36,13 +36,19 @@
<link rel="preload" as="script" href="../_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794" />
<script src="../_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=ac02cc09edc035673794"></script>

<script src="../_static/documentation_options.js?v=bf95d655"></script>
<script src="../_static/documentation_options.js?v=ec2251d1"></script>
<script src="../_static/doctools.js?v=888ff710"></script>
<script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
<script src="../_static/clipboard.min.js?v=a7894cd8"></script>
<script src="../_static/copybutton.js?v=f281be69"></script>
<script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
<script>DOCUMENTATION_OPTIONS.pagename = '_modules/index';</script>
<script>
DOCUMENTATION_OPTIONS.theme_version = '0.14.1';
DOCUMENTATION_OPTIONS.theme_switcher_json_url = 'https://pydata-sphinx-theme.readthedocs.io/en/latest/_static/switcher.json';
DOCUMENTATION_OPTIONS.theme_switcher_version_match = '0.5.2';
DOCUMENTATION_OPTIONS.show_version_warning_banner = false;
</script>
<script src="../_static/require.js?v=d4dd881e"></script>
<script src="../_static/custom.js?v=1f4f4097"></script>
<link rel="index" title="Index" href="../genindex.html" />
Expand Down Expand Up @@ -129,22 +135,6 @@

</a></div>

<div class="navbar-item"><ul class="navbar-nav">
<li class="version-switcher__container dropdown">
<button
type="button"
role="button"
class="version-switcher__button btn btn-sm navbar-btn"
data-bs-toggle="dropdown"
id="dLabelMore"
aria-haspopup="listbox"
>
v0.1.dev1+gac52e63
<span class="caret"></span>
</button>
</li>
</ul></div>

</div>

<div class="col-lg-9 navbar-header-items">
Expand Down Expand Up @@ -208,7 +198,7 @@


<li class="nav-item">
<a class="nav-link dropdown-item nav-external" href="https://github.com/CederGroupHub/smol/releases">
<a class="nav-link dropdown-item nav-external" href="https://github.com/CederGroupHub/smol/blob/master/CHANGES.md">
Changes
</a>
</li>
Expand Down Expand Up @@ -245,6 +235,21 @@
</div>


<div class="navbar-item">
<script>
document.write(`
<div class="version-switcher__container dropdown">
<button id="versionswitcherbutton" type="button" role="button" class="version-switcher__button btn btn-sm navbar-btn dropdown-toggle" data-bs-toggle="dropdown" aria-haspopup="listbox" aria-controls="versionswitcherlist" aria-label="Version switcher list">
Choose version <!-- this text may get changed later by javascript -->
<span class="caret"></span>
</button>
<div id="versionswitcherlist" class="version-switcher__menu dropdown-menu list-group-flush py-0" role="listbox" aria-labelledby="versionswitcherbutton">
<!-- dropdown will be populated by javascript on page load -->
</div>
</div>
`);
</script></div>

<div class="navbar-item">
<script>
document.write(`
Expand All @@ -267,7 +272,7 @@



<a href="https://github.com/CederGroupHub/smol" title="GitHub" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa-brands fa-github fa-lg" aria-hidden="true"></i></span>
<a href="https://github.com/CederGroupHub/smol" title="GitHub" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa-brands fa-square-github fa-lg" aria-hidden="true"></i></span>
<span class="sr-only">GitHub</span></a>
</li>
</ul></div>
Expand Down Expand Up @@ -364,7 +369,7 @@


<li class="nav-item">
<a class="nav-link dropdown-item nav-external" href="https://github.com/CederGroupHub/smol/releases">
<a class="nav-link dropdown-item nav-external" href="https://github.com/CederGroupHub/smol/blob/master/CHANGES.md">
Changes
</a>
</li>
Expand All @@ -390,6 +395,21 @@

<div class="navbar-item">
<script>
document.write(`
<div class="version-switcher__container dropdown">
<button id="versionswitcherbutton" type="button" role="button" class="version-switcher__button btn btn-sm navbar-btn dropdown-toggle" data-bs-toggle="dropdown" aria-haspopup="listbox" aria-controls="versionswitcherlist" aria-label="Version switcher list">
Choose version <!-- this text may get changed later by javascript -->
<span class="caret"></span>
</button>
<div id="versionswitcherlist" class="version-switcher__menu dropdown-menu list-group-flush py-0" role="listbox" aria-labelledby="versionswitcherbutton">
<!-- dropdown will be populated by javascript on page load -->
</div>
</div>
`);
</script></div>

<div class="navbar-item">
<script>
document.write(`
<button class="btn btn-sm navbar-btn theme-switch-button" title="light/dark" aria-label="light/dark" data-bs-placement="bottom" data-bs-toggle="tooltip">
<span class="theme-switch nav-link" data-mode="light"><i class="fa-solid fa-sun fa-lg"></i></span>
Expand All @@ -410,7 +430,7 @@



<a href="https://github.com/CederGroupHub/smol" title="GitHub" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa-brands fa-github fa-lg" aria-hidden="true"></i></span>
<a href="https://github.com/CederGroupHub/smol" title="GitHub" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa-brands fa-square-github fa-lg" aria-hidden="true"></i></span>
<span class="sr-only">GitHub</span></a>
</li>
</ul></div>
Expand All @@ -421,19 +441,6 @@


<div class="sidebar-primary-items__end sidebar-primary__section">
<div class="sidebar-primary-item"><nav class="sidebar-indices-items">
<p class="sidebar-indices-items__title" role="heading" aria-level="1">Indices</p>
<ul class="indices-link">
<li class="toctree-l1">
<a class="reference internal"
href="../genindex.html"
accesskey="I">General Index</a>
</li>
<li class="toctree-l1">
<a class="reference internal" href="../py-modindex.html">Python Module Index</a>
</li>
</ul>
</nav></div>
</div>

<div id="rtd-footer-container"></div>
Expand Down Expand Up @@ -530,15 +537,6 @@ <h1>All modules for which code is available</h1>
</div>
<footer class="bd-footer-content">

<div class="footer-content-items footer-content__inner">

<div class="footer-content-item"><p class="last-updated">
Last updated on Sep 20, 2023.
<br/>
</p></div>

</div>

</footer>

</main>
Expand Down
86 changes: 42 additions & 44 deletions _modules/smol/capp/generate/enumerate.html
View file
Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>smol.capp.generate.enumerate &#8212; smol 0.1.dev1+gac52e63 documentation</title>
<title>smol.capp.generate.enumerate &#8212; smol 0.5.2 documentation</title>



Expand Down Expand Up @@ -36,13 +36,19 @@
<link rel="preload" as="script" href="../../../../_static/scripts/pydata-sphinx-theme.js?digest=ac02cc09edc035673794" />
<script src="../../../../_static/vendor/fontawesome/6.1.2/js/all.min.js?digest=ac02cc09edc035673794"></script>

<script src="../../../../_static/documentation_options.js?v=bf95d655"></script>
<script src="../../../../_static/documentation_options.js?v=ec2251d1"></script>
<script src="../../../../_static/doctools.js?v=888ff710"></script>
<script src="../../../../_static/sphinx_highlight.js?v=dc90522c"></script>
<script src="../../../../_static/clipboard.min.js?v=a7894cd8"></script>
<script src="../../../../_static/copybutton.js?v=f281be69"></script>
<script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
<script>DOCUMENTATION_OPTIONS.pagename = '_modules/smol/capp/generate/enumerate';</script>
<script>
DOCUMENTATION_OPTIONS.theme_version = '0.14.1';
DOCUMENTATION_OPTIONS.theme_switcher_json_url = 'https://pydata-sphinx-theme.readthedocs.io/en/latest/_static/switcher.json';
DOCUMENTATION_OPTIONS.theme_switcher_version_match = '0.5.2';
DOCUMENTATION_OPTIONS.show_version_warning_banner = false;
</script>
<script src="../../../../_static/require.js?v=d4dd881e"></script>
<script src="../../../../_static/custom.js?v=1f4f4097"></script>
<link rel="index" title="Index" href="../../../../genindex.html" />
Expand Down Expand Up @@ -129,22 +135,6 @@

</a></div>

<div class="navbar-item"><ul class="navbar-nav">
<li class="version-switcher__container dropdown">
<button
type="button"
role="button"
class="version-switcher__button btn btn-sm navbar-btn"
data-bs-toggle="dropdown"
id="dLabelMore"
aria-haspopup="listbox"
>
v0.1.dev1+gac52e63
<span class="caret"></span>
</button>
</li>
</ul></div>

</div>

<div class="col-lg-9 navbar-header-items">
Expand Down Expand Up @@ -208,7 +198,7 @@


<li class="nav-item">
<a class="nav-link dropdown-item nav-external" href="https://github.com/CederGroupHub/smol/releases">
<a class="nav-link dropdown-item nav-external" href="https://github.com/CederGroupHub/smol/blob/master/CHANGES.md">
Changes
</a>
</li>
Expand Down Expand Up @@ -245,6 +235,21 @@
</div>


<div class="navbar-item">
<script>
document.write(`
<div class="version-switcher__container dropdown">
<button id="versionswitcherbutton" type="button" role="button" class="version-switcher__button btn btn-sm navbar-btn dropdown-toggle" data-bs-toggle="dropdown" aria-haspopup="listbox" aria-controls="versionswitcherlist" aria-label="Version switcher list">
Choose version <!-- this text may get changed later by javascript -->
<span class="caret"></span>
</button>
<div id="versionswitcherlist" class="version-switcher__menu dropdown-menu list-group-flush py-0" role="listbox" aria-labelledby="versionswitcherbutton">
<!-- dropdown will be populated by javascript on page load -->
</div>
</div>
`);
</script></div>

<div class="navbar-item">
<script>
document.write(`
Expand All @@ -267,7 +272,7 @@



<a href="https://github.com/CederGroupHub/smol" title="GitHub" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa-brands fa-github fa-lg" aria-hidden="true"></i></span>
<a href="https://github.com/CederGroupHub/smol" title="GitHub" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa-brands fa-square-github fa-lg" aria-hidden="true"></i></span>
<span class="sr-only">GitHub</span></a>
</li>
</ul></div>
Expand Down Expand Up @@ -364,7 +369,7 @@


<li class="nav-item">
<a class="nav-link dropdown-item nav-external" href="https://github.com/CederGroupHub/smol/releases">
<a class="nav-link dropdown-item nav-external" href="https://github.com/CederGroupHub/smol/blob/master/CHANGES.md">
Changes
</a>
</li>
Expand All @@ -390,6 +395,21 @@

<div class="navbar-item">
<script>
document.write(`
<div class="version-switcher__container dropdown">
<button id="versionswitcherbutton" type="button" role="button" class="version-switcher__button btn btn-sm navbar-btn dropdown-toggle" data-bs-toggle="dropdown" aria-haspopup="listbox" aria-controls="versionswitcherlist" aria-label="Version switcher list">
Choose version <!-- this text may get changed later by javascript -->
<span class="caret"></span>
</button>
<div id="versionswitcherlist" class="version-switcher__menu dropdown-menu list-group-flush py-0" role="listbox" aria-labelledby="versionswitcherbutton">
<!-- dropdown will be populated by javascript on page load -->
</div>
</div>
`);
</script></div>

<div class="navbar-item">
<script>
document.write(`
<button class="btn btn-sm navbar-btn theme-switch-button" title="light/dark" aria-label="light/dark" data-bs-placement="bottom" data-bs-toggle="tooltip">
<span class="theme-switch nav-link" data-mode="light"><i class="fa-solid fa-sun fa-lg"></i></span>
Expand All @@ -410,7 +430,7 @@



<a href="https://github.com/CederGroupHub/smol" title="GitHub" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa-brands fa-github fa-lg" aria-hidden="true"></i></span>
<a href="https://github.com/CederGroupHub/smol" title="GitHub" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa-brands fa-square-github fa-lg" aria-hidden="true"></i></span>
<span class="sr-only">GitHub</span></a>
</li>
</ul></div>
Expand All @@ -421,19 +441,6 @@


<div class="sidebar-primary-items__end sidebar-primary__section">
<div class="sidebar-primary-item"><nav class="sidebar-indices-items">
<p class="sidebar-indices-items__title" role="heading" aria-level="1">Indices</p>
<ul class="indices-link">
<li class="toctree-l1">
<a class="reference internal"
href="../../../../genindex.html"
accesskey="I">General Index</a>
</li>
<li class="toctree-l1">
<a class="reference internal" href="../../../../py-modindex.html">Python Module Index</a>
</li>
</ul>
</nav></div>
</div>

<div id="rtd-footer-container"></div>
Expand Down Expand Up @@ -553,15 +560,6 @@ <h1>Source code for smol.capp.generate.enumerate</h1><div class="highlight"><pre
</div>
<footer class="bd-footer-content">

<div class="footer-content-items footer-content__inner">

<div class="footer-content-item"><p class="last-updated">
Last updated on Sep 20, 2023.
<br/>
</p></div>

</div>

</footer>

</main>
Expand Down
Loading

0 comments on commit 1a67554

Please sign in to comment.