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GAMESS wrapper for Python

Project description

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

History

0.2.2 (2012-03-30)

  • added charge settings

  • method name changed (gamess_input -> input)

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

Project details


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pygamess-0.2.2.tar.gz (5.6 kB view hashes)

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