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
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
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