Requirements

• Python 2.6 or later (not support 3.x)
• openbabel 2.3
• GAMESS (and rungms script)

Features

• nothing

Setup

$ easy_install pygamess

Basic Usage

import module and read molecule from file:

>>> import pygamess
>>> import openbabel as ob
>>> g = pygamess.Gamess()
>>> obc = ob.OBConversion()
>>> obc.SetInFormat("mol")
True
>>> mol = ob.OBMol()
>>> obc.ReadFile(mol, "examples/ethane.mol")
True

run GAMESS:

>>> try:
...     newmol = g.run(mol)
... except GamessError, gerr:
...     print gerr.value
...

get energy:

>>> newmol.GetEnergy()
-78.305307479999996

History