stober

#!/usr/bin/python
"""
Author: Jeremy M. Stober
Program: GP.PY
Date: Thursday, July 17 2008
Description: Example of Gaussian Process Regression.
"""

from numpy import *
import pylab

andersx

import openbabel as ob

# Standard openbabel molecule load
conv = ob.OBConversion()
conv.SetInAndOutFormats('xyz','xyz')
mol = obOBMol()
conv.ReadFile(mol,'my_mol.xyz')

# Define constraints
constraints = ob.OBFFConstraints()

SamKChang

#!/usr/bin/env python
# python parallel wrapper for simply defined functions
# it returns a list of output corresponding to each input entry

import multiprocessing as mp
import operator
from compiler.ast import flatten
import numpy as np
import sys, os
import copy_reg

andersx

 Entering Gaussian System, Link 0=/home/andersx/opt/g09/g09
 Input=test.com
 Output=test.log
 Initial command:
 /home/andersx/opt/g09/l1.exe "/home/andersx/scr/g09_dd8b31fe-e3b8-11e6-8ccf-c75eea5d46d6/Gau-11929.inp" -scrdir="/home/andersx/scr/g09_dd8b31fe-e3b8-11e6-8ccf-c75eea5d46d6/"
 Entering Link 1 = /home/andersx/opt/g09/l1.exe PID=     11938.
  
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            Gaussian, Inc.  All Rights Reserved.