LCPQ/EMSL_Basis_Set_Exchange_Local
10
0
Fork 0
mirror of https://github.com/LCPQ/EMSL_Basis_Set_Exchange_Local synced 2024-12-22 12:23:39 +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 2015-03-17 17:32:45 +01:00
commit 6d84205ef2
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
README.md
View File

@ -5,7 +5,7 @@ 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. 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. Currently avalaible format are : * Make a slight copy (40Mo Sqlite3 database) of the EMSL Basis Set Exchange website. Currently avalaible format are :
* Currently available are : Gamess-us, Gaussian94 and NEWCHEM; * Gamess-us, Gaussian94 and NEWCHEM;
* API for scripting; * API for scripting;
* Quick local access without delay; * Quick local access without delay;
* Only need [Python](https://www.python.org/) * Only need [Python](https://www.python.org/)
@ -71,7 +71,7 @@ For now we can only parse `Gamess-us, Gaussian94 and NEWCHEM` (Thanks to @mattb
I realy simple. Just read the few explanation bellow. I realy simple. Just read the few explanation bellow.
You just need to provide a function who will split the basis data who containt all the atoms in atom only. You just need to provide a function who will split the basis data who containt all the atoms in atom only tuple.
Sommething like this: Sommething like this:
```python ```python