nickvandewiele

from pyqtgraph.Qt import QtGui, QtCore
import numpy as np
import pyqtgraph as pg

## Start Qt event loop unless running in interactive mode or using pyside.
if __name__ == '__main__':
    import sys
    from window import CustomWindow

nickvandewiele

import sys
import subprocess
import logging

import pstats

try:
    from gprof2dot import PstatsParser, DotWriter, SAMPLES, themes
except ImportError:
    logging.warning(

nickvandewiele

== 2015-12-21 02:17:12,683 runpy.EB_GCC INFO This is EasyBuild 2.5.0 (framework: 2.5.0, easyblocks: 2.5.0) on host precise32.
== 2015-12-21 02:17:12,684 runpy.EB_GCC INFO This is easyblock EB_GCC from module easybuild.easyblocks.gcc (/home/vagrant/.local/easybuild/software/EasyBuild/2.5.0/lib/python2.7/site-packages/easybuild_easyblocks-2.5.0-py2.7.egg/easybuild/easyblocks/g/gcc.pyc)
== 2015-12-21 02:17:12,684 runpy.EB_GCC INFO Build dir set to /home/vagrant/.local/easybuild/build/GCC/4.7.2/dummy-dummy
== 2015-12-21 02:17:12,685 runpy.EB_GCC INFO Software install dir set to /home/vagrant/.local/easybuild/software/GCC/4.7.2
== 2015-12-21 02:17:12,686 runpy.EB_GCC INFO Module install dir set to /home/vagrant/.local/easybuild/modules/all
== 2015-12-21 02:17:12,686 runpy.EB_GCC INFO Init completed for application name GCC version 4.7.2
== 2015-12-21 02:17:12,687 runpy.easyblock INFO Obtained application instance of for GCC (easyblock: None)
== 2015-12-21 02:17:12,688 runpy.EB_GCC INFO building and installing GCC/

nickvandewiele

var sheet = SpreadsheetApp.getActive().getSheetByName('Overview');


function userSubmitsForm(e) {
  var user = {name: e.namedValues['Full Name'][0], email: e.namedValues['E-mail'][0],
              committees : e.namedValues['Which PDA Committee are you interested in to volunteer?'][0]
             };

  var committees = user.committees.split(', ');//space is important!

nickvandewiele

import cPickle
from rmgpy.species import Species
from rmgpy.reaction import Reaction

a = Species(...)
b = Species(...)

r = Reaction()
r.reactants = [a,b]

nickvandewiele

#!/usr/bin/python

import openbabel as ob

"""

This gist shows how to create a molecule from an OB mol.
OpenBabel does not have the obmol.GetAtomByIdx(int) method.

"""

nickvandewiele

import openbabel as ob

from rdkit import Chem

"""

This snippet shows that the IDx getter of OpenBabel and RDKit differ in implementation.

Openbabel IDx: starts at 1
RDKit IDx: starts at 0

nickvandewiele

from functools import wraps
#From High Performance Python
def timefn(fn):
    @wraps(fn)
    def measure_time(*args, **kwargs):
        t1 = time.time()
        result = fn(*args, **kwargs)
        t2 = time.time()
        print ("@timefn:" + fn.func_name + " took " + str(t2 - t1) + " seconds")
        return result

nickvandewiele

This gist parses the tab separated text file 'goldsmith_table3.tsv', adds the uncertainty data to the RMG thermo library 'DFT_QC_thermo.py' and saves it to a new library 'DFT_QC_thermo_new.py'