ePSproc wavefunction plotting tests & demo

20/07/20

This notebook demos (continuum photoelectron) wavefunction plotting from ePS gridded file outputs. The plotting is handled with pyVista, with itkwidgets for interactive plotting. Both tools are built on the ITK/VTK toolchain.

Aims:

  • Implement wfPlot.py module.

  • Test & demo.

See also:

Setup

[1]:

# Standard libs
import sys
import os
from pathlib import Path
import numpy as np
import xarray as xr

from datetime import datetime as dt
timeString = dt.now()

# For reporting
import scooby
# scooby.Report(additional=['holoviews', 'hvplot', 'xarray', 'matplotlib', 'bokeh'])
# TODO: set up function for this, see https://github.com/banesullivan/scooby

[2]:

# Installed package version
# import epsproc as ep

# ePSproc test codebase (local)
if sys.platform == "win32":
    modPath = r'D:\code\github\ePSproc'  # Win test machine
else:
    modPath = r'/home/femtolab/github/ePSproc/'  # Linux test machine

sys.path.append(modPath)
import epsproc as ep

* plotly not found, plotly plots not available.
* pyevtk not found, VTK export not available.

wfPlotter class

This provides a basic interface to pyVista plotting methods. An object is created with the wavefunction data (from file(s)) and set as a pyVista object, .vol, with a set of data arrays.

For testing, there’s a single demo data file in the ePSproc repo, DABCOSA2PPCA2PP_10.5eV_Orb.dat, which is an example wavefunction for DABCO scattering at 10.5eV, \(A_{2}"\) continuum symmetry.

For more general use, an interface to ePSdata and Zenodo is in development.

[3]:

# Load class and data
from epsproc.vol.wfPlot import wfPlotter

# Load data from modPath\data
dataPath = os.path.join(modPath, 'data', 'wavefn')

wfClass = wfPlotter(fileBase = dataPath)