mirror of
https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local
synced 2024-10-06 16:26:00 +02:00
64 lines
2.3 KiB
Markdown
64 lines
2.3 KiB
Markdown
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 ;
|
|
* 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```
|
|
|
|
##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
|
|
>
|
|
>>--<cite>Feller, D.; J. Comp. Chem., 17(13), 1571-1586, 1996.</cite>
|
|
|
|
>Basis Set Exchange: A Community Database for Computational Sciences
|
|
>
|
|
>>--<cite>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.</cite>
|
|
|
|
And don't forget:
|
|
>These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
|
|
>-- <cite>http://www.pnl.gov/notices.asp</cite>
|
|
|