libbbg

Common Python libraries (LIBBBG) are useful, easy to use Python modules containing functions and classes for daily computational chemistry calculation purposes. The following modules are now available:

• utilities which stores various tools (.xyz file handling, rotation matrices etc)
• dma contains DMA class (Distributed Multipole Analysis)
• units contains various unit converters and handling with atom labels
• gaussfreq contains a class for handling Gaussian09 anharmonic analysis file

After installation (see tutorial) you can easily import these modules by typing:

$ python
>>> import libbbg.utilities

or

>>> from libbbg.utilities import *

The tutorial is under preparation.

Installation

Installation prerequisites:

• Python 2.6 or newer
• NumPy 1.6.1 or newer
• python scitools 0.8 or newer

To install the LIBBBG package you have to make the main directory for LIBBBG, download the files on this directory and type:

$ ./install -p installatio_directory

in the main directory. Perhaps you might need super user priviledges if the installation path cannot be accessed in other way. Good Luck!

Tutorial

units

Type in your Python console:

from libbbg.units import UNITS

Now you have an access to the tools of units module.

Units and standard converters

The class UNITS contains all of the necessary converters. Your Python classes can inherit the attributes of UNITS class. To see all of the converters type:

t = UNITS()
print t

For instance, the converter from Bohrs to Angstroms is UNITS().BohrToAngstrom. Therefore, the following example shows how to convert distances by using Python:

dist_angs = dist_bohr * t.BohrToAngstrom