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
0.1.1 (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
1 maintainer
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
pygamess-0.1.1.tar.gz
(4.8 kB
view details)
File details
Details for the file pygamess-0.1.1.tar.gz.
File metadata
- Download URL: pygamess-0.1.1.tar.gz
- Upload date:
- Size: 4.8 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
c06d7418a7f98643a130276430a7eb3b97a17ad5a6453b7179019dfcbbac5469
|
|
| MD5 |
2541b2de2d5b872a39b98d88596c4df3
|
|
| BLAKE2b-256 |
8a97a941eaaca30e47280642c5cf8fc83fba6bad0b1c5f9fac7a9ecb03968b71
|
