G2 TestSet API

You can find in this repository all the G2 Test set molucule info. Like:

• Geometries (Experimental, MP2, ...)
• Energies (With many method and atomization one)
• Zpe (from NIST, and for all calcul)
• etc.

##Dependency

• Python >2.7
• Plot.ly (Optional)

##Demonstration

(For a beter quality see the Source)

##Usage

• Scemama.py is usefull for Create Input and for Running Amazing job
• Schindler.py if you want somme List (List of run, etc.)
• Caffarel.py is the script to run if you want some Number!
• Vladimir.py if you want to Put_In result in the database.