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EMSL_Basis_Set_Exchange_Local/README.md
2014-11-12 18:34:25 +01:00

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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.

##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 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 Itis 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