pyqmmm.qm.orca_neb_restart

Prepares a killed ORCA NEB job for a restart by moving and renaming files.

Module Contents

Functions

create_delete_folder([folder_name])	Create a directory for files to be deleted if it doesn't already exist.
keep_file(filename)	Check if a file is to be kept based on its extension or name.
rename_gbw(filename)	Rename .gbw files if they start with "qmscript".
move_files(files[, delete_folder])	Move files to a specified folder, excluding those that are to be kept.

Attributes

files_in_directory

pyqmmm.qm.orca_neb_restart.create_delete_folder(folder_name='delete')

Create a directory for files to be deleted if it doesn’t already exist.

Parameters:

folder_name (str, optional) – The name of the folder where files will be moved to before deletion.

Return type:

None

pyqmmm.qm.orca_neb_restart.keep_file(filename)

Check if a file is to be kept based on its extension or name.

Parameters:

filename (str) – The name of the file to be checked.

Returns:

True if the file should be kept, False otherwise.

Return type:

bool

pyqmmm.qm.orca_neb_restart.rename_gbw(filename)

Rename .gbw files if they start with “qmscript”.

Parameters:

filename (str) – The name of the file to potentially rename.

Returns:

The new name of the file, if renamed, or the original name.

Return type:

str

pyqmmm.qm.orca_neb_restart.move_files(files, delete_folder='delete')

Move files to a specified folder, excluding those that are to be kept.

Parameters:

• files (list of str) – The list of files in the current directory.

• delete_folder (str, optional) – The name of the folder to move files to.

Return type:

None

pyqmmm.qm.orca_neb_restart.files_in_directory