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 easily with the API.
pip install requests
$ git clone https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local.git
for example)cd
into & run $ ./setup.py
source EMSL_api.rc
EMSL_api.py
or use all the python fonction inside ./src
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.
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
)
Feel free to fork/pull request.
It'is not a official API. Use it with moderation.
In papers where you use the basis sets obtained from the Basis Set Exchange please site this :
The Role of Databases in Support of Computational Chemistry Calculations
--Feller, D.; J. Comp. Chem., 17(13), 1571-1586, 1996.
Basis Set Exchange: A Community Database for Computational Sciences
--Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus ; T.L. J. Chem. Inf. Model., 47(3), 1045-1052, 2007, doi:10.1021/ci600510j.
And don't forget:
These documents may be freely distributed and used for non-commercial, scientific and educational purposes. -- http://www.pnl.gov/notices.asp