Skip to content

Commit

Permalink
deploy: caff154
Browse files Browse the repository at this point in the history
  • Loading branch information
gabor1 committed Mar 20, 2024
1 parent 212c315 commit f23cec8
Show file tree
Hide file tree
Showing 39 changed files with 76 additions and 76 deletions.
2 changes: 1 addition & 1 deletion .buildinfo
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: 612c05dbeeea1cabefa68f71584e77f5
config: 45537c93dd433931d7287096f5bf6b90
tags: 645f666f9bcd5a90fca523b33c5a78b7
Binary file modified .doctrees/Tutorials/CCP5-June-2021.doctree
Binary file not shown.
Binary file modified .doctrees/environment.pickle
Binary file not shown.
16 changes: 8 additions & 8 deletions Tutorials/CCP5-June-2021.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Motivation &mdash; quippy c0cee95 documentation</title>
<title>Motivation &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -44,7 +44,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down Expand Up @@ -133,13 +133,13 @@
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
<div itemprop="articleBody">

<center><p><img alt="cf5fc5a96a1e4b21aefb35a5847dc587" src="../_images/warwick-logo.png" /></p>
<center><p><img alt="b9d03466d14d43808708b14d3633b8c8" src="../_images/warwick-logo.png" /></p>
<h1><p>Quantum Mechanics and Interatomic Potentials – the QUIP code</p>
</h1><h3><p>James Kermode</p>
</h3><p>Warwick Centre for Predictive Modelling / School of Engineering University of Warwick</p>
<h4><p>CCP5++ Software Seminar - 17th June 2021</p>
</h4><table bgcolor="#ffffff"><tr><td><p><img alt="dda9517c109d482c8987fc25c7758ba3" class="no-scaled-link" src="../_images/WCPM_logo_text.png" style="width: 100%;" /></p>
</td><td><p><img alt="67afdd56317f41328e6dc7762c2baf7c" class="no-scaled-link" src="../_images/hybrid.png" style="width: 100%;" /></p>
</h4><table bgcolor="#ffffff"><tr><td><p><img alt="2022558ab8e6492a9f5eabff9aa9eae4" class="no-scaled-link" src="../_images/WCPM_logo_text.png" style="width: 100%;" /></p>
</td><td><p><img alt="658b780231a9423199ec0e3b1c7f4085" class="no-scaled-link" src="../_images/hybrid.png" style="width: 100%;" /></p>
</td></tr></table></center><p><em>These slides will subsequently be made available at https://libatoms.github.io/QUIP/Tutorials</em></p>
<div class="nbinput nblast docutils container">
<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[ ]:
Expand Down Expand Up @@ -190,7 +190,7 @@ <h1>Motivation<a class="headerlink" href="#Motivation" title="Permalink to this
</ul>
</li>
</ul>
<center><p><img alt="5e1f7a12ff594c60a1fda3aed99e69bc" class="no-scaled-link" src="../_images/multiscale.png" style="width: 80%;" /></p>
<center><p><img alt="77d5a8434eac478e914691330bb4b7fe" class="no-scaled-link" src="../_images/multiscale.png" style="width: 80%;" /></p>
</center><p><em>Image credit: Gábor Csányi</em></p>
</section>
<section id="The-QUIP-code">
Expand Down Expand Up @@ -408,7 +408,7 @@ <h1>Using QUIP with Python and the Atomic Simulation Environment<a class="header
<li><p><a class="reference external" href="https://jupyter.org/">jupyter</a>/IPython notebooks encourage reproducible research</p></li>
<li><p><a class="reference external" href="https://jupyter.org/">anaconda</a> distribution and package management system</p></li>
</ul>
<center><p><img alt="43e269b0d03c45a2bc961afddbf9aa36" class="no-scaled-link" src="../_images/scipy-stack.png" style="width: 70%;" /></p>
<center><p><img alt="a784c6554be14b51ba61a6d42d31f602" class="no-scaled-link" src="../_images/scipy-stack.png" style="width: 70%;" /></p>
</center><p><a class="reference external" href="http://www.scipy.org">http://www.scipy.org</a></p>
</section>
<section id="Atomic-Simulation-Environment-(ASE)">
Expand All @@ -418,7 +418,7 @@ <h1>Atomic Simulation Environment (ASE)<a class="headerlink" href="#Atomic-Simul
<li><p>Wide range of calculators, very similar data model for Atoms objects to QUIP</p></li>
<li><p>Can use many codes as drop-in replacements:</p></li>
</ul>
<center><p><img alt="80ec23970e724860ab4c89d400fe5cde" class="no-scaled-link" src="../_images/ase-calculators.png" style="width: 60%;" /></p>
<center><p><img alt="35eb33f0ca534f02bdeb1994202f3b89" class="no-scaled-link" src="../_images/ase-calculators.png" style="width: 60%;" /></p>
</center><p><a class="reference external" href="https://wiki.fysik.dtu.dk/ase/">https://wiki.fysik.dtu.dk/ase/</a></p>
</section>
<section id="quippy-demo:-analysing-GAP-models-with-predictive-variance">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adaptive-qmmm-references.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>References &mdash; quippy c0cee95 documentation</title>
<title>References &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -41,7 +41,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adaptive-qmmm-solutions.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Solutions &mdash; quippy c0cee95 documentation</title>
<title>Solutions &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -41,7 +41,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adaptive-qmmm-step0.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Introduction &mdash; quippy c0cee95 documentation</title>
<title>Introduction &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -41,7 +41,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adaptive-qmmm-step1.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Step 1: Setup of the Silicon model system &mdash; quippy c0cee95 documentation</title>
<title>Step 1: Setup of the Silicon model system &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -43,7 +43,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adaptive-qmmm-step2.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Step 2: Classical MD simulation of fracture in Si &mdash; quippy c0cee95 documentation</title>
<title>Step 2: Classical MD simulation of fracture in Si &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -43,7 +43,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adaptive-qmmm-step3.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Step 3: LOTF hybrid MD simulation of fracture in Si &mdash; quippy c0cee95 documentation</title>
<title>Step 3: LOTF hybrid MD simulation of fracture in Si &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -43,7 +43,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adaptive-qmmm-theory.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Theoretical background &mdash; quippy c0cee95 documentation</title>
<title>Theoretical background &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -43,7 +43,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adaptive-qmmm.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Adaptive QM/MM MD of Fracture in Silicon &mdash; quippy c0cee95 documentation</title>
<title>Adaptive QM/MM MD of Fracture in Silicon &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -41,7 +41,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/adglass.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Molecular Dynamics Simulation of Fracture in Quartz &mdash; quippy c0cee95 documentation</title>
<title>Molecular Dynamics Simulation of Fracture in Quartz &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -43,7 +43,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/committee_modelling.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Committee Modelling using GAP potentials &mdash; quippy c0cee95 documentation</title>
<title>Committee Modelling using GAP potentials &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -43,7 +43,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/index.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Tutorials &mdash; quippy c0cee95 documentation</title>
<title>Tutorials &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -41,7 +41,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/overview.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>QUIP Overview Tutorials &mdash; quippy c0cee95 documentation</title>
<title>QUIP Overview Tutorials &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -41,7 +41,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions Tutorials/quippy-ase-interoperability.html
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.19: https://docutils.sourceforge.io/" />

<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Interoperability with Atomic Simulation Environment &mdash; quippy c0cee95 documentation</title>
<title>Interoperability with Atomic Simulation Environment &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -41,7 +41,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions _modules/ase/optimize/optimize.html
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>ase.optimize.optimize &mdash; quippy c0cee95 documentation</title>
<title>ase.optimize.optimize &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../../../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../../../_static/theme_overrides.css" />
Expand Down Expand Up @@ -38,7 +38,7 @@
<img src="../../../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../../../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions _modules/index.html
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>Overview: module code &mdash; quippy c0cee95 documentation</title>
<title>Overview: module code &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../_static/theme_overrides.css" />
Expand Down Expand Up @@ -38,7 +38,7 @@
<img src="../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
4 changes: 2 additions & 2 deletions _modules/quippy/descriptors.html
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>quippy.descriptors &mdash; quippy c0cee95 documentation</title>
<title>quippy.descriptors &mdash; quippy caff154 documentation</title>
<link rel="stylesheet" type="text/css" href="../../_static/pygments.css" />
<link rel="stylesheet" type="text/css" href="../../_static/css/theme.css" />
<link rel="stylesheet" type="text/css" href="../../_static/theme_overrides.css" />
Expand Down Expand Up @@ -38,7 +38,7 @@
<img src="../../_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
c0cee95
caff154
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../../search.html" method="get">
Expand Down
Loading

0 comments on commit f23cec8

Please sign in to comment.