pyqmmm.qm.energy_plotter

Generalizable script for plotting the PES of an xyz trajectory.

Functions

collect_data()	Collect energies from the files and decide whether to plot relative to lowest energy.
format_plot()	General plotting parameters for the Kulik Lab.
get_trajectory_energies(filename, software)	Parse the energies from an xyz trajectory file.
identify_software(line)	Identify the software used for the calculation from a line.
parse_energy(line, software)	Parse the energy from a line based on the software used.
plot_data(energies_by_file, ...)	Plot the collected energies.
plot_energies()	Main function that combines previous functions to generate the plot.
write_energies_to_csv(energies_by_file, ...)	Write the energies to a CSV file.