MOPAC#
- class autode.wrappers.MOPAC.MOPAC#
- __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
- coordinates_from(calc: CalculationExecutor) Coordinates #
Extract the final set of atomic coordinates from the output file. They must be in the same order as they were specified
- execute(calc)#
Run this calculation and generate an output file
- generate_input_for(calc: CalculationExecutor) None #
Generate the input required for a calculation
- static input_filename_for(calc: CalculationExecutor) str #
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) str #
Determine the output filename for a calculation
- partial_charges_from(calc: CalculationExecutor) List[float] #
Extract the partial atomic charges corresponding to the final geometry present in the output file
- terminated_normally_in(calc: CalculationExecutor) bool #
Did the calculation terminate normally?
- version_in(calc: CalculationExecutor) str #
Get the version of MOPAC used to execute this calculation
- class autode.wrappers.MOPAC.MOPACOptimiser(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
- autode.wrappers.MOPAC.get_atoms_and_fixed_atom_indexes(molecule)#
MOPAC seemingly doesn’t have the capability to defined constrained bond lengths, so perform a linear interpolation to the atoms then fix the Cartesians
- Parameters:
molecule (any)
- Returns:
List of non-fixed atoms and fixed atoms
- Return type:
(tuple)
- autode.wrappers.MOPAC.get_keywords(calc_input, molecule)#
Get the keywords to use for a MOPAC calculation
- autode.wrappers.MOPAC.print_atoms(inp_file, atoms, fixed_atom_idxs)#
Print the atoms to the input file depending on whether they are fixed
- autode.wrappers.MOPAC.print_point_charges(calc, atoms)#
Print a point charge file if there are point charges