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