This notebook introduces some relevant features of NGLview useful to analyze QM calculations. In this case, Psi4 is used in order to generate the QM data.
The notebook has been tested with python3.7. Older versions may not work.
The following packages are used, which can be installed through ´conda´:
-
nglview
conda install -c conda-forge nglview -
ASE
conda install -c conda-forge ase -
psi4
conda install -c psi4 psi4 -
ipywidgets
conda install -c conda-forge ipywidgets -
matplotlib
conda install -c conda-forge matplotlib -
ipympl
conda install -c conda-forge ipympl
Copyright 2021 Javier Cerezo, [email protected]
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