Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
Create of Local Copy of the famous EMSL Basis Set Exchange and use it easyly with the API.
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.
$ pip install requests
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.
It'is not a official API. 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