EMSL_Basis_Set_Exchange_Local/params.json

{"name":"Emsl basis set exchange local","tagline":"Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.","body":"EMSL_Basis_Set_Exchange_Local\r\n=============================\r\n\r\nCreate of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easily with the API.\r\n\r\n* Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basis set of one format);\r\n* API for scripting ;  \r\n* Quick local access without delay ;\r\n* Only need [Python](https://www.python.org/) and [Request](http://docs.python-requests.org/en/latest/) module.\r\n\r\n##Dependancy\r\n* Python >2.6\r\n* Request ```pip install requests```\r\n\r\n##Installation\r\n* Download the git (```$ git clone https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local.git``` for example)\r\n* ```cd``` into & run ```$ ./setup.py```\r\n* ```source EMSL_api.rc```\r\n* Done ! You can now, use ```EMSL_api.py``` or use all the python fonction inside ```./src```\r\n\r\n##Usage\r\n```\r\nEMSL Api.\r\n\r\nUsage:\r\n  EMSL_api.py get_list_basis <db_path>\r\n  EMSL_api.py get_list_elements <db_path> <basis_name>\r\n  EMSL_api.py get_basis_data <db_path> <basis_name> <elts>...\r\n  EMSL_api.py get_list_formats\r\n  EMSL_api.py create_db <db_path> <format> [--no-contraction]\r\n  EMSL_api.py (-h | --help)\r\n  EMSL_api.py --version\r\n\r\nOptions:\r\n  -h --help         Show this screen.\r\n  --version         Show version.\r\n  --no-contraction  Basis functions are not contracted\r\n\r\n<db_path> is the path to the SQLite3 file containing the Basis sets.\r\n```\r\n\r\n##To do\r\nFor now  we can only parse Gaussian-US basis set type file. (Look at ```./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array```)\r\n\r\nFeel free to fork/pull request. \r\n\r\n##Disclaimer\r\nIt'is not a official API. Use it with moderation.\r\n\r\nIn papers where you use the basis sets obtained from the Basis Set Exchange please site this :\r\n>The Role of Databases in Support of Computational Chemistry Calculations\r\n>\r\n>>--<cite>Feller, D.; J. Comp. Chem., 17(13), 1571-1586, 1996.</cite>\r\n\r\n>Basis Set Exchange: A Community Database for Computational Sciences\r\n>\r\n>>--<cite>Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus ; T.L.\r\n>>J. Chem. Inf. Model., 47(3), 1045-1052, 2007, doi:10.1021/ci600510j.</cite>\r\n\r\nAnd don't forget: \r\n>These documents may be freely distributed and used for non-commercial, scientific and educational purposes. \r\n>-- <cite>http://www.pnl.gov/notices.asp</cite>\r\n\r\n","google":"","note":"Don't delete this file! It's used internally to help with page regeneration."}