blobs is no longer being developed. For better and enhanced functionality, visit the project moly instead

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Overview

Plot cube files produced with Psi4 directly in a Jupyter Notebook. Visualizing a cube is as simple as:

# Psi4 Calculation
import psi4 
be2 = psi4.geometry("""
0 1 
  H      1.0686     -0.1411      1.0408
  C      0.5979      0.0151      0.0688
  H      1.2687      0.2002     -0.7717
  O     -0.5960     -0.0151     -0.0686
""")

psi4.set_options({"cubeprop_tasks" : ['density', 'orbitals'],
                  "cubeprop_orbitals" : [8, 9]})

energy, wfn = psi4.energy("SCF/cc-pVDZ", molecule=be2,return_wfn=True)

#Visualization with blobs
import blobs
cube = blobs.Cube(wfn)
cube.plot("Da.cube", iso=0.03)

For a full Jupyter tutorial visit here.

Required Packages

Set up a conda environment with Psi4(Recommended)

conda create -n p4env psi4 -c psi4
conda activate p4env

#Get plotly
conda install -c plotly plotly

More information on their corresponding repositories:

Installation

git clone https://github.com/VHchavez/blobs
cd blobs
pip install .