LCPQ/EMSL_Basis_Set_Exchange_Local
10
0
Fork 0
mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-10-31 19:23:42 +01:00
Code Issues Releases Wiki Activity

Merge branch 'master' of github.com:TApplencourt/EMSL_Basis_Set_Exchange_Local

Browse Source
This commit is contained in:
Thomas Applencourt 2014-11-12 18:12:13 +01:00
commit 86b8faabe7
1 changed files with 21 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

23
README.md
View File

@ -1,10 +1,14 @@
EMSL_Basis_Set_Exchange_Local
=============================
Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
Create of Local Copy of the famous [ EMSL Basis Set Exchange](https://bse.pnl.gov/bse/portal) and use it easyly with the API.
* Make a slight (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website (One database for all the basisset 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.
##Usage
```
EMSL Api.
@ -24,3 +28,18 @@ Options:
<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 (witch: ```./src/EMSL_utility.py#EMSL_dump.basis_data_row_to_array```) Gaussian-US basis set type file.
Feel free to fork/pull request.
##Disclaimer
It'is not a official API. Use it with moderation.
>These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
>-- <cite>http://www.pnl.gov/notices.asp</cite>