mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2025-01-10 13:08:17 +01:00
46 lines
1.5 KiB
Markdown
46 lines
1.5 KiB
Markdown
EMSL_Basis_Set_Exchange_Local
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=============================
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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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* 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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* API for scripting ;
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* Quick local access without delay ;
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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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##Usage
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```
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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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```
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##Dependancy
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* Python >2.6
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* Request ```$ pip install requests```
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##To do
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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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Feel free to fork/pull request.
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##Disclaimer
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It'is not a official API. Use it with moderation.
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>These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
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>-- <cite>http://www.pnl.gov/notices.asp</cite>
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