epsproc.vol package

Submodules

• epsproc.vol.orbPlot module
  • importChemLabQC()
  • molOrbPlotter
    • molOrbPlotter.calcOrb()
    • molOrbPlotter.plotOrb()
    • molOrbPlotter.setGrid()
• epsproc.vol.setOptions module
  • readOptionsFile()
  • setLocalOptions()
  • writeOptionsFile()
• epsproc.vol.set_plot_options_json module
• epsproc.vol.wfPlot module
  • wfPlotter
    • wfPlotter.getOrbFiles()
    • wfPlotter.head()
    • wfPlotter.plotWf()
    • wfPlotter.plotWfV2()
    • wfPlotter.readOrbFiles()
    • wfPlotter.selectOrbFiles()
    • wfPlotter.setData()
    • wfPlotter.setGrid()
    • wfPlotter.setIsoVals()
    • wfPlotter.setPlotOptions()
    • wfPlotter.showGif()
    • wfPlotter.sortOrbFiles()
    • wfPlotter.tail()
    • wfPlotter.writeOptions()

Module contents

ePSproc volumetric funtions.

Tools for volume calculation and rendering.

Plotting methods using:

• pyVista

• itkwidgets

• itk/vtk

Volume computations

• Orbitals using cclib + chemview

• Wavefunctions/arb from ePS data files

13/05/20 v1, compiling from test notebooks (see ../tests/plottingDev)