https://github.com/romerogroup/pyprocar
Tip revision: 4e4167f6f95df02b4ee35e854a63a6c1891c0c09 authored by lllangWV on 29 March 2024, 18:45:32 UTC
Updated docs
Updated docs
Tip revision: 4e4167f
index.html
<!DOCTYPE html>
<html lang="en" >
<head>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
<title>PyProcar — PyProcar 6.1.9 documentation</title>
<script data-cfasync="false">
document.documentElement.dataset.mode = localStorage.getItem("mode") || "";
document.documentElement.dataset.theme = localStorage.getItem("theme") || "light";
</script>
<!-- Loaded before other Sphinx assets -->
<link href="_static/styles/theme.css?digest=e353d410970836974a52" rel="stylesheet" />
<link href="_static/styles/bootstrap.css?digest=e353d410970836974a52" rel="stylesheet" />
<link href="_static/styles/pydata-sphinx-theme.css?digest=e353d410970836974a52" rel="stylesheet" />
<link href="_static/vendor/fontawesome/6.1.2/css/all.min.css?digest=e353d410970836974a52" rel="stylesheet" />
<link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-solid-900.woff2" />
<link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-brands-400.woff2" />
<link rel="preload" as="font" type="font/woff2" crossorigin href="_static/vendor/fontawesome/6.1.2/webfonts/fa-regular-400.woff2" />
<link rel="stylesheet" type="text/css" href="_static/pygments.css?v=fa44fd50" />
<link rel="stylesheet" type="text/css" href="_static/copybutton.css?v=76b2166b" />
<link rel="stylesheet" type="text/css" href="_static/sg_gallery.css?v=61a4c737" />
<link rel="stylesheet" type="text/css" href="_static/sg_gallery-binder.css?v=f4aeca0c" />
<link rel="stylesheet" type="text/css" href="_static/sg_gallery-dataframe.css?v=e5fbc548" />
<link rel="stylesheet" type="text/css" href="_static/sg_gallery-rendered-html.css?v=1277b6f3" />
<link rel="stylesheet" type="text/css" href="_static/design-style.1e8bd061cd6da7fc9cf755528e8ffc24.min.css?v=0a3b3ea7" />
<!-- Pre-loaded scripts that we'll load fully later -->
<link rel="preload" as="script" href="_static/scripts/bootstrap.js?digest=e353d410970836974a52" />
<link rel="preload" as="script" href="_static/scripts/pydata-sphinx-theme.js?digest=e353d410970836974a52" />
<script data-url_root="./" id="documentation_options" src="_static/documentation_options.js?v=cdf6d003"></script>
<script src="_static/doctools.js?v=888ff710"></script>
<script src="_static/sphinx_highlight.js?v=4825356b"></script>
<script src="_static/clipboard.min.js?v=a7894cd8"></script>
<script src="_static/copybutton.js?v=30646c52"></script>
<script src="_static/design-tabs.js?v=36754332"></script>
<script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
<script>DOCUMENTATION_OPTIONS.pagename = 'index';</script>
<link rel="index" title="Index" href="genindex.html" />
<link rel="search" title="Search" href="search.html" />
<link rel="next" title="Getting started" href="getting-started/index.html" />
<meta name="viewport" content="width=device-width, initial-scale=1"/>
<meta name="docsearch:language" content="en"/>
</head>
<body data-bs-spy="scroll" data-bs-target=".bd-toc-nav" data-offset="180" data-bs-root-margin="0px 0px -60%" data-default-mode="">
<a class="skip-link" href="#main-content">Skip to main content</a>
<input type="checkbox"
class="sidebar-toggle"
name="__primary"
id="__primary"/>
<label class="overlay overlay-primary" for="__primary"></label>
<input type="checkbox"
class="sidebar-toggle"
name="__secondary"
id="__secondary"/>
<label class="overlay overlay-secondary" for="__secondary"></label>
<div class="search-button__wrapper">
<div class="search-button__overlay"></div>
<div class="search-button__search-container">
<form class="bd-search d-flex align-items-center"
action="search.html"
method="get">
<i class="fa-solid fa-magnifying-glass"></i>
<input type="search"
class="form-control"
name="q"
id="search-input"
placeholder="Search the docs ..."
aria-label="Search the docs ..."
autocomplete="off"
autocorrect="off"
autocapitalize="off"
spellcheck="false"/>
<span class="search-button__kbd-shortcut"><kbd class="kbd-shortcut__modifier">Ctrl</kbd>+<kbd>K</kbd></span>
</form></div>
</div>
<nav class="bd-header navbar navbar-expand-lg bd-navbar">
<div class="bd-header__inner bd-page-width">
<label class="sidebar-toggle primary-toggle" for="__primary">
<span class="fa-solid fa-bars"></span>
</label>
<div class="navbar-header-items__start">
<div class="navbar-item">
<a class="navbar-brand logo" href="#">
<p class="title logo__title">PyProcar 6.1.9 documentation</p>
</a></div>
</div>
<div class="col-lg-9 navbar-header-items">
<div class="me-auto navbar-header-items__center">
<div class="navbar-item"><nav class="navbar-nav">
<p class="sidebar-header-items__title"
role="heading"
aria-level="1"
aria-label="Site Navigation">
Site Navigation
</p>
<ul class="bd-navbar-elements navbar-nav">
<li class="nav-item">
<a class="nav-link nav-internal" href="getting-started/index.html">
Getting started
</a>
</li>
<li class="nav-item">
<a class="nav-link nav-internal" href="user-guide/index.html">
User Guide
</a>
</li>
<li class="nav-item">
<a class="nav-link nav-internal" href="dftprep/index.html">
DFT Prep
</a>
</li>
<li class="nav-item">
<a class="nav-link nav-internal" href="examples/index.html">
Examples
</a>
</li>
<li class="nav-item">
<a class="nav-link nav-internal" href="api/index.html">
API Reference
</a>
</li>
</ul>
</nav></div>
</div>
<div class="navbar-header-items__end">
<div class="navbar-item navbar-persistent--container">
<script>
document.write(`
<button class="btn btn-sm navbar-btn search-button search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
<i class="fa-solid fa-magnifying-glass"></i>
</button>
`);
</script>
</div>
<div class="navbar-item">
<script>
document.write(`
<button class="theme-switch-button btn btn-sm btn-outline-primary navbar-btn rounded-circle" title="light/dark" aria-label="light/dark" data-bs-placement="bottom" data-bs-toggle="tooltip">
<span class="theme-switch" data-mode="light"><i class="fa-solid fa-sun"></i></span>
<span class="theme-switch" data-mode="dark"><i class="fa-solid fa-moon"></i></span>
<span class="theme-switch" data-mode="auto"><i class="fa-solid fa-circle-half-stroke"></i></span>
</button>
`);
</script></div>
<div class="navbar-item"><ul class="navbar-icon-links navbar-nav"
aria-label="Icon Links">
<li class="nav-item">
<a href="https://github.com/romerogroup/pyprocar" 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"></i></span>
<label class="sr-only">GitHub</label></a>
</li>
<li class="nav-item">
<a href="https://github.com/romerogroup/pyprocar/blob/main/CONTRIBUTING.rst" title="Contributing" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa fa-gavel fa-fw"></i></span>
<label class="sr-only">Contributing</label></a>
</li>
<li class="nav-item">
<a href="https://doi.org/10.1016/j.cpc.2019.107080" title="The Paper" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa fa-file-text fa-fw"></i></span>
<label class="sr-only">The Paper</label></a>
</li>
</ul></div>
</div>
</div>
<div class="navbar-persistent--mobile">
<script>
document.write(`
<button class="btn btn-sm navbar-btn search-button search-button__button" title="Search" aria-label="Search" data-bs-placement="bottom" data-bs-toggle="tooltip">
<i class="fa-solid fa-magnifying-glass"></i>
</button>
`);
</script>
</div>
<label class="sidebar-toggle secondary-toggle" for="__secondary">
<span class="fa-solid fa-outdent"></span>
</label>
</div>
</nav>
<div class="bd-container">
<div class="bd-container__inner bd-page-width">
<div class="bd-sidebar-primary bd-sidebar hide-on-wide">
<div class="sidebar-header-items sidebar-primary__section">
<div class="sidebar-header-items__center">
<div class="navbar-item"><nav class="navbar-nav">
<p class="sidebar-header-items__title"
role="heading"
aria-level="1"
aria-label="Site Navigation">
Site Navigation
</p>
<ul class="bd-navbar-elements navbar-nav">
<li class="nav-item">
<a class="nav-link nav-internal" href="getting-started/index.html">
Getting started
</a>
</li>
<li class="nav-item">
<a class="nav-link nav-internal" href="user-guide/index.html">
User Guide
</a>
</li>
<li class="nav-item">
<a class="nav-link nav-internal" href="dftprep/index.html">
DFT Prep
</a>
</li>
<li class="nav-item">
<a class="nav-link nav-internal" href="examples/index.html">
Examples
</a>
</li>
<li class="nav-item">
<a class="nav-link nav-internal" href="api/index.html">
API Reference
</a>
</li>
</ul>
</nav></div>
</div>
<div class="sidebar-header-items__end">
<div class="navbar-item">
<script>
document.write(`
<button class="theme-switch-button btn btn-sm btn-outline-primary navbar-btn rounded-circle" title="light/dark" aria-label="light/dark" data-bs-placement="bottom" data-bs-toggle="tooltip">
<span class="theme-switch" data-mode="light"><i class="fa-solid fa-sun"></i></span>
<span class="theme-switch" data-mode="dark"><i class="fa-solid fa-moon"></i></span>
<span class="theme-switch" data-mode="auto"><i class="fa-solid fa-circle-half-stroke"></i></span>
</button>
`);
</script></div>
<div class="navbar-item"><ul class="navbar-icon-links navbar-nav"
aria-label="Icon Links">
<li class="nav-item">
<a href="https://github.com/romerogroup/pyprocar" 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"></i></span>
<label class="sr-only">GitHub</label></a>
</li>
<li class="nav-item">
<a href="https://github.com/romerogroup/pyprocar/blob/main/CONTRIBUTING.rst" title="Contributing" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa fa-gavel fa-fw"></i></span>
<label class="sr-only">Contributing</label></a>
</li>
<li class="nav-item">
<a href="https://doi.org/10.1016/j.cpc.2019.107080" title="The Paper" class="nav-link" rel="noopener" target="_blank" data-bs-toggle="tooltip" data-bs-placement="bottom"><span><i class="fa fa-file-text fa-fw"></i></span>
<label class="sr-only">The Paper</label></a>
</li>
</ul></div>
</div>
</div>
<div class="sidebar-primary-items__end sidebar-primary__section">
</div>
<div id="rtd-footer-container"></div>
</div>
<main id="main-content" class="bd-main">
<div class="bd-content">
<div class="bd-article-container">
<div class="bd-header-article"></div>
<div id="searchbox"></div>
<article class="bd-article" role="main">
<section id="pyprocar">
<h1>PyProcar<a class="headerlink" href="#pyprocar" title="Permalink to this heading">#</a></h1>
<div class="toctree-wrapper compound">
</div>
<div class="banner">
<h3>Pre- and Post- processing of Density Functional Theory Codes</h2>
<a href="./examples/index.html"><center><img src="_static/images/welcome.png" alt="pyprocar" width="75%"/></a>
</div><p>PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data coming from DFT calculations.
PyProcar provides a set of functions that manage data from the PROCAR format obtained from various DFT codes.
Basically, the PROCAR file is a projection of the Kohn-Sham states over atomic orbitals.
That projection is performed to every <span class="math notranslate nohighlight">\(k\)</span>-point in the considered mesh, every energy band and every atom.
PyProcar is capable of performing a multitude of tasks including plotting plain and spin/atom/orbital projected band structures and
Fermi surfaces- both in 2D and 3D, Fermi velocity plots, unfolding bands of a super cell, comparing band structures from multiple DFT calculations,
plotting partial density of states and generating a <span class="math notranslate nohighlight">\(k\)</span>-path for a given crystal structure.</p>
<p>Currently supports:</p>
<ol class="arabic simple">
<li><p>VASP</p></li>
<li><p>Quantum Espresso</p></li>
<li><p>Abinit</p></li>
<li><p>Elk (Band Structure and Fermi in development)</p></li>
<li><p>Lobster (Stll in development)</p></li>
</ol>
</section>
<section id="indices-and-tables">
<h1>Indices and tables<a class="headerlink" href="#indices-and-tables" title="Permalink to this heading">#</a></h1>
<ul class="simple">
<li><p><a class="reference internal" href="genindex.html"><span class="std std-ref">Index</span></a></p></li>
<li><p><a class="reference internal" href="py-modindex.html"><span class="std std-ref">Module Index</span></a></p></li>
<li><p><a class="reference internal" href="search.html"><span class="std std-ref">Search Page</span></a></p></li>
</ul>
</section>
</article>
<footer class="bd-footer-article">
<div class="footer-article-items footer-article__inner">
<div class="footer-article-item"><!-- Previous / next buttons -->
<div class="prev-next-area">
<a class="right-next"
href="getting-started/index.html"
title="next page">
<div class="prev-next-info">
<p class="prev-next-subtitle">next</p>
<p class="prev-next-title">Getting started</p>
</div>
<i class="fa-solid fa-angle-right"></i>
</a>
</div></div>
</div>
</footer>
</div>
<div class="bd-sidebar-secondary bd-toc"><div class="sidebar-secondary-items sidebar-secondary__inner">
<div class="sidebar-secondary-item">
<div class="page-toc tocsection onthispage">
<i class="fa-solid fa-list"></i> On this page
</div>
<nav class="bd-toc-nav page-toc">
<ul class="visible nav section-nav flex-column">
<li class="toc-h1 nav-item toc-entry"><a class="reference internal nav-link" href="#">PyProcar</a></li>
<li class="toc-h1 nav-item toc-entry"><a class="reference internal nav-link" href="#indices-and-tables">Indices and tables</a></li>
</ul>
</nav></div>
<div class="sidebar-secondary-item">
<div class="tocsection sourcelink">
<a href="_sources/index.rst.txt">
<i class="fa-solid fa-file-lines"></i> Show Source
</a>
</div>
</div>
</div></div>
</div>
<footer class="bd-footer-content">
</footer>
</main>
</div>
</div>
<!-- Scripts loaded after <body> so the DOM is not blocked -->
<script src="_static/scripts/bootstrap.js?digest=e353d410970836974a52"></script>
<script src="_static/scripts/pydata-sphinx-theme.js?digest=e353d410970836974a52"></script>
<footer class="bd-footer">
<div class="bd-footer__inner bd-page-width">
<div class="footer-items__start">
<div class="footer-item">
<p class="copyright">
© Copyright 2020, Romero Group.
<br/>
</p>
</div>
<div class="footer-item">
<p class="sphinx-version">
Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.1.2.
<br/>
</p>
</div>
</div>
<div class="footer-items__end">
<div class="footer-item"><p class="theme-version">
Built with the <a href="https://pydata-sphinx-theme.readthedocs.io/en/stable/index.html">PyData Sphinx Theme</a> 0.13.3.
</p></div>
</div>
</div>
</footer>
</body>
</html>