ichor.core.processing package
Subpackages
Submodules
ichor.core.processing.check_functions module
- check_gaussian_and_aimall(pd_instance: PointDirectory)
A basic check function that checks if files Gaussian and AIMAll related files are missing. The outputs are printed to standard output or if submitted to a compute node, it is printed to the file containing standard output during the job.
- Parameters:
pd_instance – PointDirectory instance to check
ichor.core.processing.point_directory_processing module
- fflux_point_directory_processing(alf_dict: Dict[str, ALF] | None = None, central_atom_name: str | None = None) dict
Does all calculations on a PointDirectory that would be needed for making ML models for FFLUX.
- Parameters:
alf_dict – A dictionary containing the ALFs of the atoms in the system. If not given, it is automatically created, defaults to None
central_atom_name – An atom name which to calculate feature forces on. If not given, the first atom (of the .xyz file) will be used, defaults to None
- Returns:
A dictionary of processed data needed for ML models.
Module contents
- check_gaussian_and_aimall(pd_instance: PointDirectory)
A basic check function that checks if files Gaussian and AIMAll related files are missing. The outputs are printed to standard output or if submitted to a compute node, it is printed to the file containing standard output during the job.
- Parameters:
pd_instance – PointDirectory instance to check
- fflux_point_directory_processing(alf_dict: Dict[str, ALF] | None = None, central_atom_name: str | None = None) dict
Does all calculations on a PointDirectory that would be needed for making ML models for FFLUX.
- Parameters:
alf_dict – A dictionary containing the ALFs of the atoms in the system. If not given, it is automatically created, defaults to None
central_atom_name – An atom name which to calculate feature forces on. If not given, the first atom (of the .xyz file) will be used, defaults to None
- Returns:
A dictionary of processed data needed for ML models.