alframework.qm_interfaces.orca5_interface module

class orcaGenerator(scratch_path='/tmp/', store_path=None, nproc=36, unit={'energy': 'hartree', 'length': 'bohr'}, orca_env_file=None, orca_command='', orcainput='', orcablocks='')

Bases: object

ORCA 5.0.1 interface with ALF.

check_normal_termination(logfile)

Check if the QM calculation converged.

Args:

logfile (str): Path to ORCA output log file.

Returns:

(bool): True if converged and False otherwise.

parse_output(job_path, prefix, natom, properties, sign=-1)

Parse ORCA output file and extract the properties of interest.

Args:

job_path (str): Path of the directory that stores the output file. prefix (str): Name of the output file. natom (int): Number of atoms in the QM simulation. properties (list): List of properties to be extracted. sign (int): Specifies whether we want the forces (-1) or the gradient of the potential (1).

Returns:

(dict): Dictionary containing the extracted properties.

single_point(molecule, prefix='orca', properties=['energy', 'forces'])

Runs a single point calculation using ORCA.

Unlike other generators, the choice of calculations will be performed is setup in __init__: orcainput

Args:

molecule (ase.Atoms): ase.Atoms object that describes the system. prefix (str): Prefix common to all input and output files. properties (list): List containing the properties to extract from ORCA’s output file.

Returns:

(dict): Dictionary that stores the desired properties of the single point calculation.

write_orca_input(ase_atoms, charge, multiplicity, job_path, filename='orca.inp')

Write ORCA’s input file.

Args:

ase_atoms (ase.Atoms): ase.Atoms object describing the system of interest. charge (int): Charge of the system. multiplicity (int): Multiplicity of the system 2S+1. job_path (str): Path of the directory to store the input file. filename (str): Input file name.

Returns

(None)