pyqmmm.qm.energy_plotly

Creates an energy profile for a TeraChem constrained geometry scan.

Module Contents

Functions

get_opt_energies(file_name)	Loop through the file, collect optimized energies.
get_relative_energies(energy_list)	Convert energies to relative energies
plotly_styling()	Set lab styling preferences for plotly.
get_scatter_plot(energy_list, out_name, start, end, atoms)	Generate a scatterplot to help quickly vizualize the data.
references(name)	Stores user defined variables.
pes_plotter()	Generates the PES plot using the extracted data.

pyqmmm.qm.energy_plotly.get_opt_energies(file_name)

Loop through the file, collect optimized energies.

Returns:

• energy_df (dataframe) – The optimized energy from the current convergence line of the file.

• energy_list (list) – Returns a list of the energies extracted from the .out file.

pyqmmm.qm.energy_plotly.get_relative_energies(energy_list)

Convert energies to relative energies

pyqmmm.qm.energy_plotly.plotly_styling()

Set lab styling preferences for plotly.

pyqmmm.qm.energy_plotly.get_scatter_plot(energy_list, out_name, start, end, atoms)

Generate a scatterplot to help quickly vizualize the data.

pyqmmm.qm.energy_plotly.references(name)

Stores user defined variables.

pyqmmm.qm.energy_plotly.pes_plotter()

Generates the PES plot using the extracted data.

Note

If you want to save the image > pip install -U kaleido