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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

##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.

About

All the info on the G2 Test set (Geometries, Energies, zpe, and so on)

http://tapplencourt.github.io/G2_TestSet_API

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