IMLCV.implementations.energy#

Module Contents#

Classes#

YaffEnergy

base class for biased Energy of MD simulation.

AseEnergy

Conversion to ASE energy

Cp2kEnergy

Conversion to ASE energy
class IMLCV.implementations.energy.YaffEnergy(f: collections.abc.Callable[[], yaff.ForceField])[source]#

Bases: IMLCV.base.bias.Energy

base class for biased Energy of MD simulation.

property cell[source]#
property coordinates[source]#
_compute_coor(gpos=False, vir=False) → IMLCV.base.bias.EnergyResult[source]#
__getstate__()[source]#
__setstate__(state)[source]#
class IMLCV.implementations.energy.AseEnergy(atoms: ase.Atoms, calculator: ase.calculators.calculator.Calculator | None = None)[source]#

Bases: IMLCV.base.bias.Energy

Conversion to ASE energy

property cell[source]#
property coordinates[source]#
_compute_coor(gpos=False, vir=False) → IMLCV.base.bias.EnergyResult[source]#

use unit conventions of ASE

abstract _calculator() → ase.calculators.calculator.Calculator[source]#
_handle_exception()[source]#
__getstate__()[source]#
__setstate__(state)[source]#
class IMLCV.implementations.energy.Cp2kEnergy(atoms: ase.Atoms, input_file, input_kwargs: dict, cp2k_path: Path | None = None, **kwargs)[source]#

Bases: AseEnergy

Conversion to ASE energy

default_parameters[source]#
_calculator()[source]#
_handle_exception()[source]#
__getstate__()[source]#
__setstate__(state)[source]#