XTB

XTB#

class autode.wrappers.XTB.XTB#

__init__()#

An autodE wrapped method that calls an executable to generate an output file

Parameters:: path – Full file path to the executable. Overrides the path found when calling

See also

Method

static converged_line_in_output(calc)#

coordinates_from(calc: CalculationExecutor)#: Extract the final set of atomic coordinates from the output file. They must be in the same order as they were specified

execute(calc: CalculationExecutor)#: Execute an XTB calculation using the runtime flags

generate_input_for(calc: CalculationExecutor)#: Generate the input required for a calculation

gradient_from(calc: CalculationExecutor)#: Extract the gradient from this calculation

static input_filename_for(calc: CalculationExecutor)#: Determine the input filename for a calculation

optimiser_from(calc: CalculationExecutor) → BaseOptimiser#: Optimiser that this method used. Set from the calculation output

static output_filename_for(calc: CalculationExecutor)#: Determine the output filename for a calculation

partial_charges_from(calc: CalculationExecutor)#: Extract the partial atomic charges corresponding to the final geometry present in the output file

print_cartesian_constraints(inp_file, molecule)#: Add cartesian constraints to an xtb input file

print_distance_constraints(inp_file, molecule)#: Add distance constraints to the input file

static print_point_charge_file(calc: CalculationExecutor)#: Generate a point charge file

print_xcontrol_file(calc: CalculationExecutor, molecule)#: Print an XTB input file with constraints and point charges

terminated_normally_in(calc)#: Did the calculation terminate normally?

version_in(calc: CalculationExecutor)#: Get the XTB version from the output file

class autode.wrappers.XTB.XTBOptimiser(converged: bool)#

__init__(converged: bool)#

property converged: bool#: Has this optimisation has converged

property last_energy_change: PotentialEnergy#: The final energy change in this optimisation