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
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
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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pygamess-0.2.0.tar.gz
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