LCPQ/EMSL_Basis_Set_Exchange_Local
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Applencourt 2014-11-19 17:31:39 +01:00
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index.html
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@ -51,6 +51,28 @@
<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="dependancy" class="anchor" href="#dependancy" aria-hidden="true"><span class="octicon octicon-link"></span></a>Dependancy</h2>
<ul>
<li>Python &gt;2.6</li>
<li>Request <code>pip install requests</code>
</li>
</ul>
<h2>
<a id="installation" class="anchor" href="#installation" aria-hidden="true"><span class="octicon octicon-link"></span></a>Installation</h2>
<ul>
<li>Download the git (<code>$ git clone https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local.git</code> for example)</li>
<li>
<code>cd</code> into &amp; run <code>$ ./setup.py</code>
</li>
<li><code>source EMSL_api.rc</code></li>
<li>Done ! You can now, use <code>EMSL_api.py</code> or use all the python fonction inside <code>./src</code>
</li>
</ul>
<h2>
<a id="usage" class="anchor" href="#usage" aria-hidden="true"><span class="octicon octicon-link"></span></a>Usage</h2>
@ -73,15 +95,6 @@ Options:
&lt;db_path&gt; 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 &gt;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>

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params.json
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{"name":"Emsl basis set exchange local","tagline":"Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.","body":"EMSL_Basis_Set_Exchange_Local\r\n=============================\r\n\r\nCreate of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easily with the API.\r\n\r\n* Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basis set of one format);\r\n* API for scripting ; \r\n* Quick local access without delay ;\r\n* Only need [Python](https://www.python.org/) and [Request](http://docs.python-requests.org/en/latest/) module.\r\n\r\n##Usage\r\n```\r\nEMSL Api.\r\n\r\nUsage:\r\n EMSL_api.py get_list_basis <db_path>\r\n EMSL_api.py get_list_elements <db_path> <basis_name>\r\n EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...\r\n EMSL_api.py get_list_formats\r\n EMSL_api.py create_db <db_path> <format> [--no-contraction]\r\n EMSL_api.py (-h | --help)\r\n EMSL_api.py --version\r\n\r\nOptions:\r\n -h --help Show this screen.\r\n --version Show version.\r\n --no-contraction Basis functions are not contracted\r\n\r\n<db_path> is the path to the SQLite3 file containing the Basis sets.\r\n```\r\n##Dependancy\r\n* Python >2.6\r\n* Request ```$ pip install requests```\r\n\r\n##To do\r\nFor now we can only parse Gaussian-US basis set type file. (Look at ```./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array```)\r\n\r\nFeel free to fork/pull request. \r\n\r\n##Disclaimer\r\nIt'is not a official API. Use it with moderation.\r\n\r\n>These documents may be freely distributed and used for non-commercial, scientific and educational purposes. \r\n>-- <cite>http://www.pnl.gov/notices.asp</cite>\r\n\r\n","google":"","note":"Don't delete this file! It's used internally to help with page regeneration."}
{"name":"Emsl basis set exchange local","tagline":"Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.","body":"EMSL_Basis_Set_Exchange_Local\r\n=============================\r\n\r\nCreate of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easily with the API.\r\n\r\n* Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basis set of one format);\r\n* API for scripting ; \r\n* Quick local access without delay ;\r\n* Only need [Python](https://www.python.org/) and [Request](http://docs.python-requests.org/en/latest/) module.\r\n\r\n##Dependancy\r\n* Python >2.6\r\n* Request ```pip install requests```\r\n\r\n##Installation\r\n* Download the git (```$ git clone https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local.git``` for example)\r\n* ```cd``` into & run ```$ ./setup.py```\r\n* ```source EMSL_api.rc```\r\n* Done ! You can now, use ```EMSL_api.py``` or use all the python fonction inside ```./src```\r\n\r\n##Usage\r\n```\r\nEMSL Api.\r\n\r\nUsage:\r\n EMSL_api.py get_list_basis <db_path>\r\n EMSL_api.py get_list_elements <db_path> <basis_name>\r\n EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...\r\n EMSL_api.py get_list_formats\r\n EMSL_api.py create_db <db_path> <format> [--no-contraction]\r\n EMSL_api.py (-h | --help)\r\n EMSL_api.py --version\r\n\r\nOptions:\r\n -h --help Show this screen.\r\n --version Show version.\r\n --no-contraction Basis functions are not contracted\r\n\r\n<db_path> is the path to the SQLite3 file containing the Basis sets.\r\n```\r\n\r\n##To do\r\nFor now we can only parse Gaussian-US basis set type file. (Look at ```./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array```)\r\n\r\nFeel free to fork/pull request. \r\n\r\n##Disclaimer\r\nIt'is not a official API. Use it with moderation.\r\n\r\n>These documents may be freely distributed and used for non-commercial, scientific and educational purposes. \r\n>-- <cite>http://www.pnl.gov/notices.asp</cite>\r\n\r\n","google":"","note":"Don't delete this file! It's used internally to help with page regeneration."}