pyqmmm.qm.orca_scan_plotter

Plots the results of an ORCA scan.

This script was difficult to write because of a strange matplotlib issue. No matter how I entered the data, maplotlib would autosort the x-axis. To fix this, I had to manually set the axes and add padding.

Module Contents

Functions

format_plot(→ None)

General plotting parameters for the Kulik Lab.

read_orca_output(file_name)

plot_energy(distances, relative_energies, atom_1, atom_2)

Attributes

HARTREE_TO_KCAL_MOL

atom_1

pyqmmm.qm.orca_scan_plotter.HARTREE_TO_KCAL_MOL = 627.509
pyqmmm.qm.orca_scan_plotter.format_plot() → None[source]

General plotting parameters for the Kulik Lab.

pyqmmm.qm.orca_scan_plotter.read_orca_output(file_name)[source]
pyqmmm.qm.orca_scan_plotter.plot_energy(distances, relative_energies, atom_1, atom_2)[source]
pyqmmm.qm.orca_scan_plotter.atom_1