Visualization and computation of various chemical properties from DFT softwares. Its main purpose is to compute and visualize the condensed and non-condensed linear response function from CDFT.
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rgmol
rgmol is a python package that intends to offer calculations and visualizations of molecular properties. Its main purpose is to compute and visualize the condensed and non-condensed linear response function from CDFT.
- Github : https://github.com/re-gr/rgmol
- Documentation : https://re-gr.github.io/rgmol_wiki/
Installation :
pip install rgmol
Getting Started
An example script can be found in "rgmol/example_script.py"
A detailed tutorial can be found in the documentation.
Depedencies
numpy
scipy
periodictable
pyvista
matplotlib (optional)
plotly (optional)
Contact
Email : Rg
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