plot module¶

plot.
bands
(calcs, yLim=[10, 10], DOSPlot='', runlocal=False, postfix='', tight_banding=False)[source]¶ Generates electronic band structure plots for the calculations in the dictionary of dictionaries of calculations with the option to have a DOS or PDOS plot to accompany it.
Parameters: calcs (dict) – dictionary of dictionaries representing the set of calculations
Keyword Arguments:  yLim (list) – List or tuple of two integers for max and min range in horizontal axis of DOS plot
 LSDA (bool) – To plot DOS as spin polarized or not (calculation must have been done as spin polarized)
 DOSPlot (str) – DOS or the PDOS plots next to the eletronic band structure plot (assuming you ran either ppDOS or ppPDOS) (default: NONE)
 postfix (str) – Postfix to the filename of the plot
 tight_banding (bool) – Whether to treat the input data as from Quantum Espresso or WanT bands.x
Returns: None

plot.
distortionEnergy
(calcs1, xaxis, yaxis, zaxis='Energy', calcs=None, colorbarUnits=None, titleArray=None, plotTitle=None, xAxisStr=None, yAxisStr=None, fileName='distortionEnergy.pdf', percentage=False, runlocal=True)[source]¶

plot.
dos
(calcs, yLim=[10, 10], runlocal=False, postfix='')[source]¶ Generates DOS plots for the calculations in the dictionary of dictionaries of calculations
Parameters: calcs (dict) – dictionary of dictionaries representing the set of calculations
Keyword Arguments:  yLim (list) – List or tuple of two integers for max and min range in horizontal axis of DOS plot
 LSDA (bool) – To plot DOS as spin polarized or not (calculation must have been done as spin polarized)
 runlocal (bool) – Do the plotting right now or if False do it when the calculations are running
 postfix (str) – Postfix to the filename of the plot
 tight_banding (bool) – Whether to treat the input data as from Quantum Espresso or WanT bands.x
Returns: None

plot.
grid_plot
(calcs, xaxis, yaxis, zaxis='Energy', colorbarUnits=None, zaxis_title=None, plot_title=None, xAxisStr=None, yAxisStr=None, fileName='grid_plot.pdf', runlocal=True)[source]¶

plot.
interpolatePlot
(calcs, variable1, variable2, zaxis='Energy', xaxisTitle=None, yaxisTitle=None, zaxisTitle=None, title=None, fileName='interpolatePlot.pdf', delta=False, text_min=False, vhline_min=False, circle_min=False, delta_min=True, rel_center=False, plot_color='jet', find_min=False)[source]¶ Takes a list of calculations and plots the energy of the calculations as a function of two input variables the first value is the baseline for the energy value and the energy plotted is the difference between that energy and the other energies in the grid
Parameters:  calcs (dict) – dictionary of dictionaries of calculations
 variable1 (str) – a string of the variable in the calculations that you want as your x axis
 variable2 (str) – a string of the variable in the calculations that you want to your y axis
Keyword Arguments:  title (str) – Title of plot (default: None)
 zaxis (str) – Choice out of the keywords in each calc to plot in the Z axis (default: Energy)
 xaxisTitle (str) – title of xaxis (default: same as variable1)
 yaxisTitle (str) – title of yaxis (default: same as variable2)
 zaxisTitle (str) – title of zaxis (default: same as zaxis)
 fileName (str) – Name (and path where default is directory where script is run from ) of the output file (default: ‘interpolatePlot.pdf’)
 delta (bool) – Zaxis scale relative to its first value
 delta_min (bool) – Zaxis scale relative to its lowest value
 text_min (bool) – Display text of minimum value next to the minimum value if find_min=True
 vhline_min (bool) – Display text of minimum value next to the minimum value if find_min=True
 circle_min (bool) – Display text of minimum value next to the minimum value if find_min=True
 delta_min – Display text of minimum value next to the minimum value if find_min=True
 rel_center (bool) – Display text of minimum value next to the minimum value if find_min=True
 plot_color (str) – string of the matplotlib colormap to be used
 find_min (bool) – Interpolate between points and find value of variable1 and variable2 for the minimum value of Z axis
Returns: None

plot.
interpolatePlot1D
(calcs, variable1, yaxis='Energy', xaxisTitle=None, yaxisTitle=None, title=None, fileName='interpolatePlot.pdf', delta=False, circle_min=False)[source]¶ Takes a list of calculations and plots the energy of the calculations as a function of two input variables the first value is the baseline for the energy value and the energy plotted is the difference between that energy and the other energies in the grid
Parameters:  calcs (dict) – dictionary of dictionaries of calculations
 variable1 (dict) – a string of the variable in the calculations that you want as your x axis
Keyword Arguments:  yaxis (str) – Choice out of the keywords in each calc to plot in the Z axis (default: Energy)
 xaxisTitle (str) – title of xaxis (default: same as variable1)
 yaxisTitle (str) – title of yaxis (default: same as yaxis)
 title (str) – Title of plot (default: None)
 fileName (str) – Name (and path where default is directory where script is run from ) of the output file (default: ‘interpolatePlot.pdf’)
 delta (bool) – Zaxis scale relative to its first value
 circle_min (bool) – Display text of minimum value next to the minimum value

plot.
opdos
(calcs, yLim=[10, 10], runlocal=False, postfix='', scale=False, tight_binding=False)[source]¶ Generates electronic band structure plots for the calculations in the dictionary of dictionaries of calculations with the option to have a DOS or PDOS plot to accompany it.
Parameters: calcs (dict) – dictionary of dictionaries representing the set of calculations
Keyword Arguments:  yLim (list) – List or tuple of two integers for max and min range in horizontal axis of DOS plot
 LSDA (bool) – To plot DOS as spin polarized or not (calculation must have been done as spin polarized)
 runlocal (bool) – Do the plotting right now or if False do it when the calculations are running
 postfix (str) – Postfix to the filename of the plot
 tight_banding (bool) – Whether to treat the input data as from Quantum Espresso or WanT bands.x
Returns: None

plot.
phonon
(calcs, runlocal=False, postfix='', THz=True, color_accoustic=False, color_optical=False)[source]¶

plot.
radialPDF
(calcs, atomNum, filterElement=None, runlocal=False, inpt=False, outp=True, title='', n_bins=30, y_range=[0, 3], **kwargs)[source]¶ kwargs get passed to pyplot.hist