In [2]:

    

%matplotlib inline
import matplotlib.pyplot as plt


    

In [3]:

    

import numpy as np
import pandas as pd

datafile = pd.read_csv('data_test_record_analysis_test.csv',header=0)

#Filter out H2 and N2 line using formation energy column NaN value
datafile = datafile[datafile.Formation_Enthalpy.notnull()]


    

In [4]:

    

dataframe_B3LYP = datafile[datafile.Functional_Used == 'B3LYP']


    

In [5]:

    

dataframe_B3LYP.plot(x='Basis_Set',y='Formation_Enthalpy')


    

    
Out[5]:





<matplotlib.axes._subplots.AxesSubplot at 0x106ec8d90>






    

In [13]:

    

list1 = dataframe_B3LYP['Basis_Set']


    

In [14]:

    

list1


    

    
Out[14]:





2     6-31+G*_6-31+G*_6-311+G*
5       6-31+G*_6-31+G*_6-311G
8       6-31+G*_6-31G_6-311+G*
11        6-31+G*_6-31G_6-311G
14      6-31G_6-31+G*_6-311+G*
17        6-31G_6-31+G*_6-311G
20        6-31G_6-31G_6-311+G*
23          6-31G_6-31G_6-311G
Name: Basis_Set, dtype: object

In [15]:

    

plt.plot(dataframe_B3LYP['Basis_Set'],dataframe_B3LYP.Formation_Enthalpy)


    

    




---------------------------------------------------------------------------
ValueError                                Traceback (most recent call last)
<ipython-input-15-c6a1b4e72f21> in <module>()
----> 1 plt.plot(dataframe_B3LYP['Basis_Set'],dataframe_B3LYP.Formation_Enthalpy)

/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/matplotlib/pyplot.pyc in plot(*args, **kwargs)
   3091         ax.hold(hold)
   3092     try:
-> 3093         ret = ax.plot(*args, **kwargs)
   3094         draw_if_interactive()
   3095     finally:

/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/matplotlib/axes/_axes.pyc in plot(self, *args, **kwargs)
   1372 
   1373         for line in self._get_lines(*args, **kwargs):
-> 1374             self.add_line(line)
   1375             lines.append(line)
   1376 

/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/matplotlib/axes/_base.pyc in add_line(self, line)
   1484             line.set_clip_path(self.patch)
   1485 
-> 1486         self._update_line_limits(line)
   1487         if not line.get_label():
   1488             line.set_label('_line%d' % len(self.lines))

/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/matplotlib/axes/_base.pyc in _update_line_limits(self, line)
   1495         Figures out the data limit of the given line, updating self.dataLim.
   1496         """
-> 1497         path = line.get_path()
   1498         if path.vertices.size == 0:
   1499             return

/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/matplotlib/lines.pyc in get_path(self)
    863         """
    864         if self._invalidy or self._invalidx:
--> 865             self.recache()
    866         return self._path
    867 

/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/matplotlib/lines.pyc in recache(self, always)
    564                 x = ma.asarray(xconv, np.float_)
    565             else:
--> 566                 x = np.asarray(xconv, np.float_)
    567             x = x.ravel()
    568         else:

/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/numpy/core/numeric.pyc in asarray(a, dtype, order)
    458 
    459     """
--> 460     return array(a, dtype, copy=False, order=order)
    461 
    462 def asanyarray(a, dtype=None, order=None):

ValueError: invalid literal for float(): 6-31G_6-31G_6-311G