Tutorials

Here let us get familiar with the sub-packages/modules in pydass_vasp. Tutorials are written in the form of IPython notebooks, which you can download and run by ipython notebook --matplotlib=inline.

These sections correspond to the respective sub-packages.

Before you start, there are some general configurations for the IPython interpreter, including some imports and matplotlib customization. Have a look at my config file ipython.py. Just copy it all, or make your own changes, and place it under ~/.ipython/profile_default/startup/ for Mac OS X and Linux, and next time you go into the interpreter, the lines will be executed. For Windows, in command line prompt type in ipython profile locate. What gets returned would be the equivalent part of ~/.ipython/profile_default for the location in Mac OS X and Linux.

Here is my configuration file.

import os
import sys
try:
    # import NumPy
    import numpy as np
    print("NumPy is imported.")
    np.set_printoptions(suppress=True)
except ImportError:
    print("NumPy is not imported!")

try:
    # import matplotlib
    import matplotlib as mpl
    print("matplotlib is imported.")
    # MacOSX backend has some problems, so change it to TkAgg
    if mpl.get_backend() == 'MacOSX':
        mpl.use('tkagg')
    import matplotlib.pyplot as plt
    print("Using TkAgg backend.")
    # turn on interactive mode
    plt.ion()
    print("Using matplotlib interactive mode.")
    # try using ggplot style for prettier looks
    try:
        plt.style.use('ggplot')
        print("Using ggplot style from matplotlib 1.4.")
    except ValueError:
        print("If matplotlib >= 1.4 is installed, ggplot style will be used for better looks.")
except ImportError:
    print("matplotlib is not imported!")