Skip to content

simonbennie/blobs

 
 


Blobs



Overview

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

import blobs
cube = blobs.cube(psi4_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 --user -e .

About

Cube files plotting machine

Resources

License

Code of conduct

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages

  • Python 94.9%
  • Jupyter Notebook 3.9%
  • Shell 1.2%