diff --git a/index.html b/index.html index c6cf7ac..3333c86 100644 --- a/index.html +++ b/index.html @@ -51,6 +51,28 @@
  • Only need Python and Request module.
    • +

    +Dependancy

    + + + +

    +Installation

    + + +

    Usage

    @@ -73,15 +95,6 @@ Options: <db_path> is the path to the SQLite3 file containing the Basis sets. -

    -Dependancy

    - - -

    To do

    diff --git a/params.json b/params.json index 768fa83..6fdf247 100644 --- a/params.json +++ b/params.json @@ -1 +1 @@ -{"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##Usage\r\n```\r\nEMSL Api.\r\n\r\nUsage:\r\n EMSL_api.py get_list_basis \r\n EMSL_api.py get_list_elements \r\n EMSL_api.py get_basis_data ...\r\n EMSL_api.py get_list_formats\r\n EMSL_api.py create_db [--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 is the path to the SQLite3 file containing the Basis sets.\r\n```\r\n##Dependancy\r\n* Python >2.6\r\n* Request ```$ pip install requests```\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\n>These documents may be freely distributed and used for non-commercial, scientific and educational purposes. \r\n>-- http://www.pnl.gov/notices.asp\r\n\r\n","google":"","note":"Don't delete this file! It's used internally to help with page regeneration."} \ No newline at end of file +{"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 \r\n EMSL_api.py get_list_elements \r\n EMSL_api.py get_basis_data ...\r\n EMSL_api.py get_list_formats\r\n EMSL_api.py create_db [--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 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\n>These documents may be freely distributed and used for non-commercial, scientific and educational purposes. \r\n>-- http://www.pnl.gov/notices.asp\r\n\r\n","google":"","note":"Don't delete this file! It's used internally to help with page regeneration."} \ No newline at end of file