cp2kdata.output module#

class cp2kdata.output.Cp2kOutput(output_file: Optional[str] = None, run_type: Optional[str] = None, path_prefix: str = '.', restart: Optional[bool] = None, **kwargs)[source]#

Bases: object

Class for parsing cp2k output

static check_md_type(md_type)[source]#
static check_run_type(run_type)[source]#
static drop_last_info(cp2k_info, array)[source]#
get_all_cells()[source]#
get_ase_atoms()[source]#
get_atom_kinds_list()[source]#
get_atom_num()[source]#
get_atomic_forces_list()[source]#
get_atomic_kind()[source]#
get_chemical_symbols()[source]#
get_chemical_symbols_fake()[source]#
get_energies_list()[source]#
get_force_status()[source]#
get_geo_opt_info()[source]#
get_geo_opt_info_plot(logscale=True, dst='.')[source]#
static get_global_info(run_type=None, filename=None)[source]#
get_init_atomic_coordinates()[source]#
get_init_cell()[source]#
get_mulliken_pop_list()[source]#
get_num_atoms()[source]#
get_num_frames()[source]#
get_run_type() → str[source]#
get_spin_moment_list(type='mulliken')[source]#
get_spin_moment_mulliken_list()[source]#
get_stress_status()[source]#
get_stress_tensor_list()[source]#
get_version_string() → str[source]#
has_force()[source]#
has_stress()[source]#
property mulliken_pop_list#
organize_md_cell()[source]#
parse_cell_opt()[source]#
parse_energy_force()[source]#
parse_geo_opt()[source]#
parse_md()[source]#
to_ase_atoms()[source]#