ichor.core.useful_functions package

Submodules

ichor.core.useful_functions.check_aimall_completed module

aimall_completed(wfn: Path) → bool

This function is used when checking if AIMALL ran successfully. It checks if AIM file exists, and checks if the INT files exist. Note that it assumes that IQA energy is also calculated The .aim file as well as if the .int files contain the required information.

ichor.core.useful_functions.check_points_dir_suffix module

single_or_many_points_directories(pd_path)

Checks whether the current selected PointsDirectory path is a directory containing many PointsDirectories, or is just one PointsDirectory.

This is just done by checking if parent is in the name of the directory.

ichor.core.useful_functions.debugging module

printq(*args) → None

Useful function to use while debugging on remote servers, simpy acts as a normal print statement before exiting directly afterwards

Parameters:

args –

Returns:

None

Note: only to be used for debugging while developing should not be used for production

timer(f: F) → F

Times execution time of function f and prints to stdout

Parameters:

f – Function to time

Returns:

Return value of function f

ichor.core.useful_functions.get_atoms module

get_atoms_from_path(path: Path) → ichor.core.atoms.Atoms

Returns first instance of Atoms found from path :param path: the Path to get atoms from :return: the instance of Atoms found from path :raises: AtomsNotFoundError if no atoms are found

get_trajectory_from_path(path: Path, trajectory_name: str = 'new_trajectory.xyz') → ichor.core.files.Trajectory

Module contents

aimall_completed(wfn: Path) → bool

This function is used when checking if AIMALL ran successfully. It checks if AIM file exists, and checks if the INT files exist. Note that it assumes that IQA energy is also calculated The .aim file as well as if the .int files contain the required information.

get_atoms_from_path(path: Path) → ichor.core.atoms.Atoms

Returns first instance of Atoms found from path :param path: the Path to get atoms from :return: the instance of Atoms found from path :raises: AtomsNotFoundError if no atoms are found

get_trajectory_from_path(path: Path, trajectory_name: str = 'new_trajectory.xyz') → ichor.core.files.Trajectory

single_or_many_points_directories(pd_path)

Checks whether the current selected PointsDirectory path is a directory containing many PointsDirectories, or is just one PointsDirectory.

This is just done by checking if parent is in the name of the directory.