matador.calculators package¶
The calculator module contains classes for use as DFT/atomistic calculators within the compute module class.
-
class
matador.calculators.
CastepCalculator
(calculation_parameters)[source]¶ Bases:
matador.calculators.calculator.Calculator
The CASTEP calculator.
-
static
verify_calculation_parameters
(calculation_parameters, structure)[source]¶ Verify if the parameters passed make sense for this calculator. Mutates the input dict if required.
- Parameters
- Raises
InputError – if verification fails, with a (hopefully) helpful message.
-
static
verify_simulation_cell
(structure)[source]¶ Run some checks on the structure.
- Parameters
structure (dict) – dictionary containing the structure.
- Raises
CalculationError – if cell is pathological.
-
static
Submodules¶
matador.calculators.ase module¶
matador.calculators.calculator module¶
This file implements the abstract Calculator class for use with compute.
-
class
matador.calculators.calculator.
Calculator
(calculation_parameters)[source]¶ Bases:
object
Base class for Calculator objects, with some useful methods and abstract methods.
-
abstract static
verify_calculation_parameters
(calculation_parameters, structure)[source]¶ Verify if the parameters passed make sense for this calculator. Mutates the input dict if required.
- Parameters
- Raises
InputError – if verification fails, with a (hopefully) helpful message.
-
static
verify_simulation_cell
(structure)[source]¶ Run some checks on the structure.
- Parameters
structure (dict) – dictionary containing the structure.
- Raises
CalculationError – if cell is pathological.
-
abstract static
matador.calculators.castep module¶
This file implements the CastepCalculator class for use with the compute module.
-
class
matador.calculators.castep.
CastepCalculator
(calculation_parameters)[source]¶ Bases:
matador.calculators.calculator.Calculator
The CASTEP calculator.
-
static
verify_calculation_parameters
(calculation_parameters, structure)[source]¶ Verify if the parameters passed make sense for this calculator. Mutates the input dict if required.
- Parameters
- Raises
InputError – if verification fails, with a (hopefully) helpful message.
-
static
verify_simulation_cell
(structure)[source]¶ Run some checks on the structure.
- Parameters
structure (dict) – dictionary containing the structure.
- Raises
CalculationError – if cell is pathological.
-
static