pygamess is a GAMESS wrapper for Python
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
single point calculation with pybel
>>> from pygamess import Gamess
>>> import pybel
>>> g = Gamess()
>>> mol = pybel.readstring('smi','C=C')
>>> mol.make3D()
>>> optimized_mol = g.run(mol)
>>> optimized_mol.energy
-77.0722784993
single point calculation with openbabel
>>> import pygamess
>>> g = pygamess.Gamess()
>>> import openbabel as ob
>>> obc = ob.OBConversion()
>>> obc.SetInFormat("mol")
True
>>> mol = ob.OBMol()
>>> obc.ReadFile(mol, "examples/ethane.mol")
True
>>> try:
... newmol = g.run(mol)
... except GamessError, gerr:
... print gerr.value
...
>>> newmol.GetEnergy()
-78.305307479999996
optimize calculation with pybel
set run_type:
>>> from pygamess import Gamess
>>> import pybel
>>> g = Gamess()
>>> g.run_type('optimize')
>>> mol = pybel.readstring('smi','C')
>>> mol.make3D()
>>> optimized_mol = g.run(mol)
>>> optimized_mol.energy
-37.0895866208
>>> g.run_type('optimize')
>>> optimized_mol = g.run(mol)
>>> optimized_mol.GetEnergy()
-78.306179642000004
changing basis-sets
basis_type method:
>>> g.run_type('energy')
>>> g.basis_type('sto3g')
{'gbasis': 'sto', 'ngauss': '3'}
>>> mol_sto3g = g.run(mol)
>>> mol_sto3g.GetEnergy()
-78.305307479999996
>>> g.basis_type('631g')
{'gbasis': 'N31', 'ndfunc': '1', 'ngauss': '6'}
>>> mol_631g = g.run(mol)
>>> mol_631g.GetEnergy()
-79.228127109699997
>>> g.basis_type('631gdp')
{'gbasis': 'N31', 'ndfunc': '1', 'npfunc': '1', 'ngauss': '6'}
>>> mol_631gdp = g.run(mol)
>>> mol_631gdp.GetEnergy()
-79.237634701499999
or edit property of Gamess instance:
>>> g.basis = {'gbasis': 'sto', 'ngauss': '3'}
>>> mol_sto3g = g.run(mol)
>>> mol_sto3g.GetEnergy()
-78.305307479999996
print GAMESS INPUT
use gamess_input method
History
0.2.1 (2012-03-23)
bug fixed (multiplicity setting for pybel)
bug fixed (print error when rungms exec failed)
added document
0.2.0 (2012-03-06)
run method can accept OBMol and Pybel-Molecule object
0.1.2 (2011-09-23)
added CIS method (and optimization)
0.1.1 (2011-08-06)
updated document
semiempical method (AM1, PM3, MNDO)
added statpt option
changed default error print (10 lines)
0.1 (2011-6-25)
first release
1 maintainer
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