pyqmmm.qm.combine_nebs

Module Contents

Functions

get_sorted_xyz_files()	Gets a sorted list of .xyz files in the current directory whose names are only numbers.
extract_frames(xyz_filename)	Reads all frames from an xyz file and returns them as a list of strings.
combine_trajectories()	Combines xyz files into a single xyz trajectory file while removing duplicate frames.

pyqmmm.qm.combine_nebs.get_sorted_xyz_files()

Gets a sorted list of .xyz files in the current directory whose names are only numbers. Ignores any files that do not match this naming pattern or are explicitly set to be ignored.

Returns:

Sorted list of .xyz filenames that match the numeric pattern.

Return type:

list

pyqmmm.qm.combine_nebs.extract_frames(xyz_filename)

Reads all frames from an xyz file and returns them as a list of strings.

Parameters:

xyz_filename (str) – The filename of the xyz file.

Returns:

A list of strings, each string representing a frame in the xyz file.

Return type:

list

pyqmmm.qm.combine_nebs.combine_trajectories()

Combines xyz files into a single xyz trajectory file while removing duplicate frames. Only processes files named with numbers, skipping any specified files to ignore.