diff --git a/README.md b/README.md index 74f75a2..e980375 100644 --- a/README.md +++ b/README.md @@ -5,30 +5,36 @@ EMSL_Basis_Set_Exchange_Local Create of Local Copy of the famous [EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) 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 ; +* API for scripting; +* Quick local access without delay; * Only need [Python](https://www.python.org/) and [Request](http://docs.python-requests.org/en/latest/) module. ##Dependancy * Python >2.6 -* Request ```pip install requests``` +* Request ```pip install requests``` (in a virtual env or with sudo) ##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``` +* Done ! You can now, use ```EMSL_api.py``` ##Usage ``` EMSL Api. Usage: - EMSL_api.py get_list_basis - EMSL_api.py get_list_elements - EMSL_api.py get_basis_data ... - EMSL_api.py get_list_formats - EMSL_api.py create_db [--no-contraction] + EMSL_api.py list_basis [--atom=...] + [--db_path=] + EMSL_api.py list_atoms --basis= + [--db_path=] + EMSL_api.py get_basis_data --basis= + [--atom=...] + [--db_path=] + [--with_l] + [(--save [--path=])] + EMSL_api.py list_formats + EMSL_api.py create_db --db_path= + --format= + [--no-contraction] EMSL_api.py (-h | --help) EMSL_api.py --version @@ -38,7 +44,13 @@ Options: --no-contraction Basis functions are not contracted is the path to the SQLite3 file containing the Basis sets. +By default is $EMSL_API_ROOT/db/Gausian_uk.db ``` +##Demonstration + +![](http://fat.gfycat.com/WelcomePerkyChrysomelid.gif) + +(For a beter quality see the [Source](https://asciinema.org/api/asciicasts/15380)) ##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```)