Skip to content

Commit

Permalink
deploy: f7f1657
Browse files Browse the repository at this point in the history
  • Loading branch information
jameskermode committed Jul 15, 2024
1 parent 118ac0a commit f929e1f
Show file tree
Hide file tree
Showing 31 changed files with 60 additions and 60 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: a85b61a8774bbe5282a6ba11a3e238db
config: 8759119d883eef651b8b5e3399d6a97a
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 0e1d713 documentation</title>
<title>Motivation &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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="d1a9b4c28bf34f5cb99671a26fc22843" src="../_images/warwick-logo.png" /></p>
<center><p><img alt="7c732261997c4556975bf921b8c2c9ae" 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="0a032d4bb0714324bd8b25b2af58db3c" class="no-scaled-link" src="../_images/WCPM_logo_text.png" style="width: 100%;" /></p>
</td><td><p><img alt="6b7b288893974b86931c366496b6958a" class="no-scaled-link" src="../_images/hybrid.png" style="width: 100%;" /></p>
</h4><table bgcolor="#ffffff"><tr><td><p><img alt="ae8adeb45a6e449b9d79940c360ac268" class="no-scaled-link" src="../_images/WCPM_logo_text.png" style="width: 100%;" /></p>
</td><td><p><img alt="4bc84ee6d6f84ab98fd341cf1571e506" 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="3c4ff2453d1946bb8a4dab56b07f1eb2" class="no-scaled-link" src="../_images/multiscale.png" style="width: 80%;" /></p>
<center><p><img alt="229cada3f63544b19e7a963a24dd9781" 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="2bf219a3f8f94b8982ac2b38f6600492" class="no-scaled-link" src="../_images/scipy-stack.png" style="width: 70%;" /></p>
<center><p><img alt="8496fdbbaa864cf2ad8adf7afc5873ab" 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="c601a72fb7664711867d9b0f4021214a" class="no-scaled-link" src="../_images/ase-calculators.png" style="width: 60%;" /></p>
<center><p><img alt="b67a485e35124af4ab97fafa530ee6b6" 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 0e1d713 documentation</title>
<title>References &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Solutions &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Introduction &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Step 1: Setup of the Silicon model system &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Step 2: Classical MD simulation of fracture in Si &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Step 3: LOTF hybrid MD simulation of fracture in Si &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Theoretical background &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Adaptive QM/MM MD of Fracture in Silicon &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Molecular Dynamics Simulation of Fracture in Quartz &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Committee Modelling using GAP potentials &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Tutorials &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>QUIP Overview Tutorials &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 0e1d713 documentation</title>
<title>Interoperability with Atomic Simulation Environment &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
Expand Down
2 changes: 1 addition & 1 deletion _static/documentation_options.js
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
var DOCUMENTATION_OPTIONS = {
URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
VERSION: '0e1d713',
VERSION: 'f7f1657',
LANGUAGE: 'en',
COLLAPSE_INDEX: false,
BUILDER: 'html',
Expand Down
4 changes: 2 additions & 2 deletions convert.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>Conversion between quippy and ASE &mdash; quippy 0e1d713 documentation</title>
<title>Conversion between quippy and ASE &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 descriptors.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>Descriptors for atomic environments &mdash; quippy 0e1d713 documentation</title>
<title>Descriptors for atomic environments &mdash; quippy f7f1657 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">
0e1d713
f7f1657
</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 dictionary.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>Fortran Dictionary objects for storing key/value pairs &mdash; quippy 0e1d713 documentation</title>
<title>Fortran Dictionary objects for storing key/value pairs &mdash; quippy f7f1657 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 @@ -40,7 +40,7 @@
<img src="_static/hybrid.png" class="logo" alt="Logo"/>
</a>
<div class="version">
0e1d713
f7f1657
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
Expand Down
Loading

0 comments on commit f929e1f

Please sign in to comment.