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107 lines
4.2 KiB
HTML
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<li class="fork"><a href="https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local">View On GitHub</a></li>
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<div id="title">
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<h1>Emsl basis set exchange local</h1>
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<p>Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.</p>
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<hr>
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<span class="credits left">Project maintained by <a href="https://github.com/TApplencourt">TApplencourt</a></span>
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<span class="credits right">Hosted on GitHub Pages — Theme by <a href="https://twitter.com/michigangraham">mattgraham</a></span>
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<h1>
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<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>
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<p>Create of Local Copy of the famous <a href="https://bse.pnl.gov/bse/portal"> EMSL Basis Set Exchange</a> and use it easyly with the API.</p>
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<ul>
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<li>Make a slight (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basisset of one format);</li>
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<li>API for scripting ;<br>
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</li>
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<li>Quick local access without delay ;</li>
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<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>
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</ul>
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<h2>
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<a id="usage" class="anchor" href="#usage" aria-hidden="true"><span class="octicon octicon-link"></span></a>Usage</h2>
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<pre><code>EMSL Api.
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Usage:
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EMSL_api.py get_list_basis <db_path>
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EMSL_api.py get_list_elements <db_path> <basis_name>
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EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...
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EMSL_api.py get_list_formats
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EMSL_api.py create_db <db_path> <format> [--no-contraction]
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EMSL_api.py (-h | --help)
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EMSL_api.py --version
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Options:
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-h --help Show this screen.
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--version Show version.
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--no-contraction Basis functions are not contracted
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<db_path> is the path to the SQLite3 file containing the Basis sets.
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</code></pre>
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<h2>
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<a id="dependancy" class="anchor" href="#dependancy" aria-hidden="true"><span class="octicon octicon-link"></span></a>Dependancy</h2>
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<ul>
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<li>Python >2.6</li>
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<li>Request <code>$ pip install requests</code>
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</li>
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</ul>
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<h2>
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<a id="to-do" class="anchor" href="#to-do" aria-hidden="true"><span class="octicon octicon-link"></span></a>To do</h2>
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<p>For now we can only parse (witch: <code>./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array</code>) Gaussian-US basis set type file.</p>
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<p>Feel free to fork/pull request. </p>
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<h2>
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<a id="disclaimer" class="anchor" href="#disclaimer" aria-hidden="true"><span class="octicon octicon-link"></span></a>Disclaimer</h2>
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<p>It'is not a official API. Use it with moderation.</p>
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<blockquote>
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<p>These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
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-- <a href="http://www.pnl.gov/notices.asp">http://www.pnl.gov/notices.asp</a></p>
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</blockquote>
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</section>
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