cclib + chemlab for orbital functions

Dev code, see - http://localhost:8890/lab/tree/MO_tests_cclib-chemlab_060420.ipynb - http://localhost:8889/notebooks/github/ePSproc/epsproc/tests/plottingDev/cclib_chemlab_ITK_pyVista_dev_150420.ipynb

Here: test packaged fns.

Imports

[1]:

!hostname
!conda env list

bemo
# conda environments:
#
base                     /home/femtolab/anaconda3
chem                     /home/femtolab/anaconda3/envs/chem
chem3.5                  /home/femtolab/anaconda3/envs/chem3.5
dbtest                   /home/femtolab/anaconda3/envs/dbtest
epsdev                *  /home/femtolab/anaconda3/envs/epsdev
epsdev-150320            /home/femtolab/anaconda3/envs/epsdev-150320
espressoDB               /home/femtolab/anaconda3/envs/espressoDB
fibre-sim                /home/femtolab/anaconda3/envs/fibre-sim
remote                   /home/femtolab/anaconda3/envs/remote
slides                   /home/femtolab/anaconda3/envs/slides
webDev                   /home/femtolab/anaconda3/envs/webDev

[2]:

import sys
import os
import numpy as np

# For module testing, include path to module here
modPath = r'/home/femtolab/github/ePSproc'
sys.path.append(modPath)
import epsproc as ep
# import epsproc as ep

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

Submodule testing

[3]:

from epsproc.vol import orbPlot