atomistics.calculators.ase.ASEExecutor

atomistics.calculators.ase.ASEExecutor#

class atomistics.calculators.ase.ASEExecutor(ase_structure: Atoms, ase_calculator: Calculator)[source]#

Bases: object

__init__(ase_structure: Atoms, ase_calculator: Calculator) → None[source]#

Initialize the ASEExecutor.

Parameters:

  • ase_structure (Atoms) – The ASE structure object.

  • ase_calculator (ASECalculator) – The ASE calculator object.

Methods

__init__(ase_structure, ase_calculator)

Initialize the ASEExecutor.

cell()

Get the cell parameters of the system.

energy()

Get the potential energy of the system.

energy_pot()

Get the potential energy of the system.

energy_tot()

Get the total energy of the system.

forces()

Get the forces on the atoms.

positions()

Get the atomic positions of the system.

pressure()

Get the pressure of the system.

stress()

Get the stress tensor of the system.

temperature()

Get the temperature of the system.

velocities()

Get the atomic velocities of the system.

volume()

Get the volume of the system.
cell() → ndarray[source]#

Get the cell parameters of the system.

Returns:

The cell parameters of the system.

Return type:

np.ndarray

energy() → float[source]#

Get the potential energy of the system.

Returns:

The potential energy of the system.

Return type:

float

energy_pot() → float[source]#

Get the potential energy of the system.

Returns:

The potential energy of the system.

Return type:

float

energy_tot() → float[source]#

Get the total energy of the system.

Returns:

The total energy of the system.

Return type:

float

forces() → ndarray[source]#

Get the forces on the atoms.

Returns:

The forces on the atoms.

Return type:

np.ndarray

positions() → ndarray[source]#

Get the atomic positions of the system.

Returns:

The atomic positions of the system.

Return type:

np.ndarray

pressure() → ndarray | None[source]#

Get the pressure of the system.

Returns:

The pressure of the system.

Return type:

np.ndarray

stress() → ndarray | None[source]#

Get the stress tensor of the system.

Returns:

The stress tensor of the system.

Return type:

np.ndarray

temperature() → float[source]#

Get the temperature of the system.

Returns:

The temperature of the system.

Return type:

float

velocities() → ndarray[source]#

Get the atomic velocities of the system.

Returns:

The atomic velocities of the system.

Return type:

np.ndarray

volume() → float[source]#

Get the volume of the system.

Returns:

The volume of the system.

Return type:

float