2014-11-12 14:36:12 +01:00
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EMSL_Basis_Set_Exchange_Local
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=============================
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2014-12-04 15:07:19 +01:00
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[![Gitter](https://badges.gitter.im/Join Chat.svg)](https://gitter.im/TApplencourt/EMSL_Basis_Set_Exchange_Local?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
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2014-11-12 14:36:12 +01:00
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2014-11-12 18:34:25 +01:00
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Create of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easily with the API.
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2014-11-12 16:36:38 +01:00
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2014-11-12 18:34:25 +01:00
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* Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basis set of one format);
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2015-01-12 16:01:52 +01:00
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* API for scripting;
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* Quick local access without delay;
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2014-11-12 17:41:06 +01:00
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* Only need [Python](https://www.python.org/) and [Request](http://docs.python-requests.org/en/latest/) module.
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2014-11-12 16:36:38 +01:00
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2015-01-12 20:52:01 +01:00
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##Dependency
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* Python >2.6
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* Request ```pip install requests``` (in a virtual env or with sudo)
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2014-11-19 17:31:00 +01:00
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##Installation
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2015-01-13 10:01:33 +01:00
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* Download the git repertory (```$ git clone https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local.git``` for example)
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* That all! You can now, use ```EMSL_api.py```
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2014-11-19 17:31:00 +01:00
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2014-11-12 17:41:06 +01:00
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##Usage
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2014-11-12 16:36:38 +01:00
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```
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EMSL Api.
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Usage:
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EMSL_api.py list_basis [--atom=<atom_name>...]
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[--db_path=<db_path>]
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EMSL_api.py list_atoms --basis=<basis_name>
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[--db_path=<db_path>]
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EMSL_api.py get_basis_data --basis=<basis_name>
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[--atom=<atom_name>...]
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[--db_path=<db_path>]
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[--with_l]
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[(--save [--path=<path>])]
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EMSL_api.py list_formats
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EMSL_api.py create_db --db_path=<db_path>
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--format=<format>
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[--no-contraction]
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2014-11-12 16:36:38 +01:00
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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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By default is $EMSL_API_ROOT/db/Gausian_uk.db
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```
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2015-01-12 16:01:52 +01:00
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##Demonstration
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![](http://fat.gfycat.com/WelcomePerkyChrysomelid.gif)
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(For a beter quality see the [Source](https://asciinema.org/api/asciicasts/15380))
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2014-11-12 17:41:06 +01:00
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##To do
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2014-11-12 18:28:38 +01:00
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For now we can only parse Gaussian-US basis set type file. (Look at ```./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array```)
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2014-11-12 17:41:06 +01:00
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Feel free to fork/pull request.
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##Disclaimer
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2014-11-12 17:41:50 +01:00
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It'is not a official API. Use it with moderation.
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2014-11-12 17:41:06 +01:00
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2014-11-20 16:31:26 +01:00
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In papers where you use the basis sets obtained from the Basis Set Exchange please site this :
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>The Role of Databases in Support of Computational Chemistry Calculations
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>
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>>--<cite>Feller, D.; J. Comp. Chem., 17(13), 1571-1586, 1996.</cite>
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>Basis Set Exchange: A Community Database for Computational Sciences
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>
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>>--<cite>Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus ; T.L.
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>>J. Chem. Inf. Model., 47(3), 1045-1052, 2007, doi:10.1021/ci600510j.</cite>
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And don't forget:
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2014-11-12 17:41:06 +01:00
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>These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
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2014-11-12 17:41:20 +01:00
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>-- <cite>http://www.pnl.gov/notices.asp</cite>
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2014-11-12 17:41:06 +01:00
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