6.1. Gaussian Input/Output interfaces

class pharmaforge.interfaces.gaussianio.GaussianInterface(default=False, **options)[source]

Bases: AbstractIO

This class is used to interface with Gaussian for quantum chemistry calculations, and will be used to calculate the energies and forces of the system.

self.gauss_options = {
    "basis": "6-31G",
    "method": "B3LYP",
    "nprocshared": 1,
    "charge": 0,
    "mult": 1,
    "save": None,
    "mem": "4GB",
}

Warning

You must have gaussian installed and set up in your environment for this interface to work.

Note

This interface uses the Gaussian calculator from ASE, and thus, options are passed to the calculator with the calculator’s names for them.

Parameters:

default (bool) – If True, use the default options for the Gaussian calculator. Default is False.
options (dict) – A dictionary of options to pass to the Gaussian calculator. Default is an empty dictionary.

calculator

The Gaussian calculator object.

Type:: object

allow_parallel

Whether to allow parallelization. Default is True.

Type:: bool

level_of_theory

The level of theory used for the calculations. Default is “Gaussian”.

Type:: str

options_dict

A dictionary of options for the Gaussian calculator, that can include things not sent to the calculator.

Type:: dict

gauss_options

A dictionary of options for the Gaussian calculator, that are passed to the calculator.

Type:: dict

See also

pharmaforge.interfaces.abstractio.AbstractIO: The abstract interface class for the Psi4Interface.
ase.calculators.gaussian.Gaussian: The Gaussian calculator object.

Methods

`ObtainDeepData`(filename)	Obtain the system data from the DeepIO interface and converts each configuration to an ASE atoms object.
`ObtainQueryData`(queryresults)	Obtain the system data from a query
`calculate`([limit, verbose, num_workers])	Calculate the energies and forces of the system using the interface.
`find_clusters`(structure[, cutoff])	Identify clusters of atoms in a structure based on a distance cutoff.

process_structure

Initialize the GaussianIO class.

Methods

`ObtainDeepData`(filename)	Obtain the system data from the DeepIO interface and converts each configuration to an ASE atoms object.
`ObtainQueryData`(queryresults)	Obtain the system data from a query
`calculate`([limit, verbose, num_workers])	Calculate the energies and forces of the system using the interface.
`find_clusters`(structure[, cutoff])	Identify clusters of atoms in a structure based on a distance cutoff.

process_structure