EMSL_Basis_Set_Exchange_Local

Create of Local Copy of the famous EMSL Basis Set Exchange and use it easily with the API.

• Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basis set of one format);
• API for scripting ;
  
• Quick local access without delay ;
• Only need Python and Request module.

##Dependancy * Python >2.6 * Request pip install requests

##Installation * Download the git ($ git clone https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local.git for example) * cd into & run $ ./setup.py * source EMSL_api.rc * Done ! You can now, use EMSL_api.py or use all the python fonction inside ./src

##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.

##To do 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.

##Disclaimer 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