mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-11-13 01:23:48 +01:00
107 lines
4.2 KiB
HTML
107 lines
4.2 KiB
HTML
<!doctype html>
|
|
<html>
|
|
<head>
|
|
<meta charset="utf-8">
|
|
<meta http-equiv="X-UA-Compatible" content="chrome=1">
|
|
<title>Emsl basis set exchange local by TApplencourt</title>
|
|
<link rel="stylesheet" href="stylesheets/styles.css">
|
|
<link rel="stylesheet" href="stylesheets/pygment_trac.css">
|
|
<script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.1/jquery.min.js"></script>
|
|
<script src="javascripts/respond.js"></script>
|
|
<!--[if lt IE 9]>
|
|
<script src="//html5shiv.googlecode.com/svn/trunk/html5.js"></script>
|
|
<![endif]-->
|
|
<!--[if lt IE 8]>
|
|
<link rel="stylesheet" href="stylesheets/ie.css">
|
|
<![endif]-->
|
|
<meta name="viewport" content="width=device-width, initial-scale=1, user-scalable=no">
|
|
|
|
</head>
|
|
<body>
|
|
<div id="header">
|
|
<nav>
|
|
<li class="fork"><a href="https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local">View On GitHub</a></li>
|
|
<li class="downloads"><a href="https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local/zipball/master">ZIP</a></li>
|
|
<li class="downloads"><a href="https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local/tarball/master">TAR</a></li>
|
|
<li class="title">DOWNLOADS</li>
|
|
</nav>
|
|
</div><!-- end header -->
|
|
|
|
<div class="wrapper">
|
|
|
|
<section>
|
|
<div id="title">
|
|
<h1>Emsl basis set exchange local</h1>
|
|
<p>Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.</p>
|
|
<hr>
|
|
<span class="credits left">Project maintained by <a href="https://github.com/TApplencourt">TApplencourt</a></span>
|
|
<span class="credits right">Hosted on GitHub Pages — Theme by <a href="https://twitter.com/michigangraham">mattgraham</a></span>
|
|
</div>
|
|
|
|
<h1>
|
|
<a id="emsl_basis_set_exchange_local" class="anchor" href="#emsl_basis_set_exchange_local" aria-hidden="true"><span class="octicon octicon-link"></span></a>EMSL_Basis_Set_Exchange_Local</h1>
|
|
|
|
<p>Create of Local Copy of the famous <a href="https://bse.pnl.gov/bse/portal">EMSL Basis Set Exchange</a> and use it easily with the API.</p>
|
|
|
|
<ul>
|
|
<li>Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basis set of one format);</li>
|
|
<li>API for scripting ;<br>
|
|
</li>
|
|
<li>Quick local access without delay ;</li>
|
|
<li>Only need <a href="https://www.python.org/">Python</a> and <a href="http://docs.python-requests.org/en/latest/">Request</a> module.</li>
|
|
</ul>
|
|
|
|
<h2>
|
|
<a id="usage" class="anchor" href="#usage" aria-hidden="true"><span class="octicon octicon-link"></span></a>Usage</h2>
|
|
|
|
<pre><code>EMSL Api.
|
|
|
|
Usage:
|
|
EMSL_api.py get_list_basis <db_path>
|
|
EMSL_api.py get_list_elements <db_path> <basis_name>
|
|
EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...
|
|
EMSL_api.py get_list_formats
|
|
EMSL_api.py create_db <db_path> <format> [--no-contraction]
|
|
EMSL_api.py (-h | --help)
|
|
EMSL_api.py --version
|
|
|
|
Options:
|
|
-h --help Show this screen.
|
|
--version Show version.
|
|
--no-contraction Basis functions are not contracted
|
|
|
|
<db_path> is the path to the SQLite3 file containing the Basis sets.
|
|
</code></pre>
|
|
|
|
<h2>
|
|
<a id="dependancy" class="anchor" href="#dependancy" aria-hidden="true"><span class="octicon octicon-link"></span></a>Dependancy</h2>
|
|
|
|
<ul>
|
|
<li>Python >2.6</li>
|
|
<li>Request <code>$ pip install requests</code>
|
|
</li>
|
|
</ul>
|
|
|
|
<h2>
|
|
<a id="to-do" class="anchor" href="#to-do" aria-hidden="true"><span class="octicon octicon-link"></span></a>To do</h2>
|
|
|
|
<p>For now we can only parse Gaussian-US basis set type file. (Look at <code>./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array</code>)</p>
|
|
|
|
<p>Feel free to fork/pull request. </p>
|
|
|
|
<h2>
|
|
<a id="disclaimer" class="anchor" href="#disclaimer" aria-hidden="true"><span class="octicon octicon-link"></span></a>Disclaimer</h2>
|
|
|
|
<p>It'is not a official API. Use it with moderation.</p>
|
|
|
|
<blockquote>
|
|
<p>These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
|
|
-- <a href="http://www.pnl.gov/notices.asp">http://www.pnl.gov/notices.asp</a></p>
|
|
</blockquote>
|
|
</section>
|
|
|
|
</div>
|
|
<!--[if !IE]><script>fixScale(document);</script><![endif]-->
|
|
|
|
</body>
|
|
</html> |