Bases: object
Class for parsing cp2k output
-
static check_md_type(md_type)[source]
-
static check_run_type(run_type)[source]
-
static drop_first_info(cp2k_info, array, info='info')[source]
-
static drop_last_info(cp2k_info, array, info='info')[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]
-
get_vib_freq_list()[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]
-
parse_vibrational_analysis()[source]
-
to_ase_atoms()[source]
-
property vib_freq_list