MDSetGenerator

class atomate2.cp2k.sets.core.MDSetGenerator(user_input_settings=<factory>, user_kpoints_settings=<factory>, auto_kspacing=True, use_structure_charge=False, sort_structure=True, symprec=0.1, force_gamma=False, config_dict=<factory>)

Bases: Cp2kInputGenerator

Class to generate molecular dynamics input sets.

Parameters:

• user_input_settings (dict)

• user_kpoints_settings (dict | Kpoints)

• auto_kspacing (bool)

• use_structure_charge (bool)

• sort_structure (bool)

• symprec (float)

• force_gamma (bool)

• config_dict (dict)

get_input_updates(structure, *args, **kwargs)

Get input updates for running a MD calculation.

Parameters:

structure (Structure)

Return type:

dict