MDSetGenerator

class atomate2.vasp.sets.core.MDSetGenerator(structure=None, config_dict=<factory>, files_to_transfer=<factory>, user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, constrain_total_magmom=False, sort_structure=True, user_potcar_functional=None, force_gamma=True, reduce_structure=None, vdw=None, use_structure_charge=False, standardize=False, sym_prec=0.1, international_monoclinic=True, validate_magmom=True, inherit_incar=False, auto_kspacing=False, auto_ismear=True, auto_ispin=True, auto_lreal=False, auto_metal_kpoints=True, bandgap_tol=0.0001, bandgap=None, prev_incar=None, prev_kpoints=None, _valid_potcars=None, ensemble='nvt', start_temp=300, end_temp=300, nsteps=1000, time_step=2)[source]

Bases: VaspInputGenerator

Class to generate VASP molecular dynamics input sets.

Parameters:

  • ensemble (str) – Molecular dynamics ensemble to run. Options include nvt, nve, and npt.

  • start_temp (float) – Starting temperature. The VASP TEBEG parameter.

  • end_temp (float) – Final temperature. The VASP TEEND parameter.

  • nsteps (int) – Number of time steps for simulations. The VASP NSW parameter.

  • time_step (float) – The time step (in femtosecond) for the simulation. The VASP POTIM parameter.

  • **kwargs – Other keyword arguments that will be passed to VaspInputGenerator.

  • structure (Structure | None)

  • config_dict (dict)

  • files_to_transfer (dict)

  • user_incar_settings (dict)

  • user_kpoints_settings (dict)

  • user_potcar_settings (dict)

  • constrain_total_magmom (bool)

  • sort_structure (bool)

  • user_potcar_functional (UserPotcarFunctional)

  • force_gamma (bool)

  • reduce_structure (Literal['niggli', 'LLL'] | None)

  • vdw (str | None)

  • use_structure_charge (bool)

  • standardize (bool)

  • sym_prec (float)

  • international_monoclinic (bool)

  • validate_magmom (bool)

  • inherit_incar (bool | list[str])

  • auto_kspacing (bool)

  • auto_ismear (bool)

  • auto_ispin (bool)

  • auto_lreal (bool)

  • auto_metal_kpoints (bool)

  • bandgap_tol (float)

  • bandgap (float | None)

  • prev_incar (str | dict | None)

  • prev_kpoints (str | Kpoints | None)

  • _valid_potcars (Sequence[str] | None)

property incar_updates: dict

Get updates to the INCAR for a molecular dynamics job.

Returns:

A dictionary of updates to apply.

Return type:

dict