pyqmmm.qm.residue_decomposition

Extract and compare energies from a residue decomposition analysis

Functions

format_plot()	General plotting parameters for the Kulik Lab.
get_energy(filename)	Extracts the final energy from the input file.
natural_sort(s)	Splits the input string on digits and returns a list with integers for digit components and lower-case strings for others.
plot_data(df)	Plots data from the DataFrame.
process_directory(path, ignore)	Processes directories, finding 'qmscript.out' files and retrieving energies.
residue_decomposition()	Performs the residue decomposition analysis, reading in energy data from files, processing, plotting and saving the results.