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) – Z-axis scale relative to its first value
  • delta_min (bool) – Z-axis 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) – Z-axis 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.optical_plots(calcs, runlocal=False, postfix='', x_range=None)[source]
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

plot.read_transport_datafile(ep_data_file, mult_x=1.0, mult_y=1.0)[source]

Arguments:

Keyword Arguments:

Returns:

plot.transport_plots(calcs, runlocal=False, postfix='', x_range=None)[source]