Skip to content

Commit

Permalink
deploy: 98c1f65
Browse files Browse the repository at this point in the history
  • Loading branch information
@seamm
seamm committed Oct 20, 2024
1 parent fe1dc66 commit 28e4692
Show file tree
Hide file tree
Showing 59 changed files with 247 additions and 243 deletions.
4 changes: 2 additions & 2 deletions .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: ebf7b71c8db3814ffadcba496c6d199d
# This file records the configuration used when building these files. When it is not found, a full rebuild will be done.
config: b2102655f68538e6a7b36514269e368d
tags: 645f666f9bcd5a90fca523b33c5a78b7
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/band_structure.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>dftbplus_step.band_structure &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.band_structure &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/band_structure_parameters.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>dftbplus_step.band_structure_parameters &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.band_structure_parameters &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/band_structure_step.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>dftbplus_step.band_structure_step &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.band_structure_step &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
18 changes: 14 additions & 4 deletions _modules/dftbplus_step/base.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>dftbplus_step.base &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.base &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down Expand Up @@ -1200,6 +1200,16 @@ <h1>Source code for dftbplus_step.base</h1><div class="highlight"><pre>
<span class="k">except</span> <span class="ne">StopIteration</span><span class="p">:</span>
<span class="k">pass</span>

<span class="c1"># Create the standard properties needed for energy, gradients, etc.</span>
<span class="n">property_data</span><span class="p">[</span><span class="s2">&quot;energy&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">property_data</span><span class="p">[</span><span class="s2">&quot;total_energy&quot;</span><span class="p">]</span>
<span class="n">property_data</span><span class="p">[</span><span class="s2">&quot;energy,units&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;e_H&quot;</span>
<span class="k">if</span> <span class="s2">&quot;forces&quot;</span> <span class="ow">in</span> <span class="n">property_data</span><span class="p">:</span>
<span class="n">property_data</span><span class="p">[</span><span class="s2">&quot;gradients&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span>
<span class="p">[</span><span class="o">-</span><span class="n">v</span> <span class="k">for</span> <span class="n">v</span> <span class="ow">in</span> <span class="n">row</span><span class="p">]</span> <span class="k">for</span> <span class="n">row</span> <span class="ow">in</span> <span class="n">property_data</span><span class="p">[</span><span class="s2">&quot;forces&quot;</span><span class="p">]</span>
<span class="p">]</span>
<span class="n">property_data</span><span class="p">[</span><span class="s2">&quot;gradients,units&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;E_h/Å&quot;</span>
<span class="n">property_data</span><span class="p">[</span><span class="s2">&quot;model&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span>

<span class="k">return</span> <span class="n">property_data</span></div>


Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/choose_parameters.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>dftbplus_step.choose_parameters &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.choose_parameters &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/choose_parameters_parameters.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>dftbplus_step.choose_parameters_parameters &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.choose_parameters_parameters &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/choose_parameters_step.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>dftbplus_step.choose_parameters_step &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.choose_parameters_step &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/computational_models.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>dftbplus_step.computational_models &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.computational_models &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/dftbplus.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>dftbplus_step.dftbplus &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.dftbplus &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/dftbplus_parameters.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>dftbplus_step.dftbplus_parameters &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.dftbplus_parameters &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
8 changes: 4 additions & 4 deletions _modules/dftbplus_step/dftbplus_step.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>dftbplus_step.dftbplus_step &#8212; DFTB+ Step 2024.7.30 documentation</title>
<title>dftbplus_step.dftbplus_step &#8212; DFTB+ Step 2024.10.20 documentation</title>



Expand All @@ -29,7 +29,7 @@

<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=80d5e7a1" />
<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=87e54e7c" />
<link rel="stylesheet" type="text/css" href="../../_static/sphinx-design.min.css?v=95c83b7e" />
<link rel="stylesheet" type="text/css" href="../../_static/css/custom.css?v=c224919a" />

<!-- Pre-loaded scripts that we'll load fully later -->
Expand All @@ -45,8 +45,8 @@
})(window,document,'script','dataLayer','GTM-PQXXTJ2');</script>
<!-- End Google Tag Manager -->

<script src="../../_static/documentation_options.js?v=bbd4d529"></script>
<script src="../../_static/doctools.js?v=9a2dae69"></script>
<script src="../../_static/documentation_options.js?v=b88505f4"></script>
<script src="../../_static/doctools.js?v=9bcbadda"></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>
Expand Down
Loading

0 comments on commit 28e4692

Please sign in to comment.