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
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
0.1.2 (2011-9-23)
added CIS method (and optimization)
0.1.1 (2011-8-6)
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
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
pygamess-0.1.2.tar.gz
(4.9 kB
view hashes)