mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
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db | ||
src | ||
.gitignore | ||
EMSL_api.py | ||
LICENSE | ||
README.md |
EMSL_Basis_Set_Exchange_Local
Create of Local Copy of the famous EMSL Basis Set Exchange and use it easyly with the API.
- Make a slight (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basisset of one format);
- API for scripting ;
- Quick local access without delay ;
- Only need Python and Request module.
##Usage
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.
##Dependancy * Python >2.6 * Request
$ pip install requests
##To do For now we can only parse (witch:
./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array
)
Gaussian-US basis set type file.
Feel free to fork/pull request.
##Disclaimer It’is not a official APP. Use it with moderation.
These documents may be freely distributed and used for non-commercial, scientific and educational purposes. – http://www.pnl.gov/notices.asp