aiida.tools.dbexporters.tcod_plugins package

class aiida.tools.dbexporters.tcod_plugins.BaseTcodtranslator

Bases: object

Base translator from calculation-specific input and output parameters to TCOD CIF dictionary tags.

__dict__ = dict_proxy({'__module__': 'aiida.tools.dbexporters.tcod_plugins', 'get_software_package_compilation_timestamp': <classmethod object>, 'get_fermi_energy': <classmethod object>, '__dict__': <attribute '__dict__' of 'BaseTcodtranslator' objects>, 'get_BZ_integration_grid_shift_X': <classmethod object>, 'get_total_energy': <classmethod object>, 'get_BZ_integration_grid_shift_Z': <classmethod object>, 'get_pseudopotential_type': <classmethod object>, 'get_BZ_integration_grid_X': <classmethod object>, '__weakref__': <attribute '__weakref__' of 'BaseTcodtranslator' objects>, 'get_pseudopotential_atom_type': <classmethod object>, 'get_kinetic_energy_cutoff_wavefunctions': <classmethod object>, 'get_ewald_energy': <classmethod object>, 'get_software_package_version': <classmethod object>, 'get_integration_smearing_method_other': <classmethod object>, '__doc__': '\n Base translator from calculation-specific input and output parameters\n to TCOD CIF dictionary tags.\n ', 'get_one_electron_energy': <classmethod object>, 'get_hartree_energy': <classmethod object>, 'get_kinetic_energy_cutoff_EEX': <classmethod object>, 'get_atom_type_valence_configuration': <classmethod object>, 'get_computation_wallclock_time': <classmethod object>, 'get_integration_smearing_method': <classmethod object>, 'get_atom_type_symbol': <classmethod object>, 'get_exchange_correlation_energy': <classmethod object>, 'get_kinetic_energy_cutoff_charge_density': <classmethod object>, 'get_number_of_electrons': <classmethod object>, 'get_integration_Methfessel_Paxton_order': <classmethod object>, 'get_BZ_integration_grid_Y': <classmethod object>, 'get_software_executable_path': <classmethod object>, '_plugin_type_string': None, 'get_BZ_integration_grid_Z': <classmethod object>, 'get_pseudopotential_type_other_name': <classmethod object>, 'get_atom_site_residual_force_Cartesian_z': <classmethod object>, 'get_software_package': <classmethod object>, 'get_atom_site_residual_force_Cartesian_x': <classmethod object>, 'get_atom_site_residual_force_Cartesian_y': <classmethod object>, 'get_atom_type_basisset': <classmethod object>, 'get_BZ_integration_grid_shift_Y': <classmethod object>})

__module__ = 'aiida.tools.dbexporters.tcod_plugins'

__weakref__

list of weak references to the object (if defined)

_plugin_type_string = None

classmethod get_BZ_integration_grid_X(calc, **kwargs)

Returns a number of points in the Brillouin zone along reciprocal lattice vector X.

classmethod get_BZ_integration_grid_Y(calc, **kwargs)

Returns a number of points in the Brillouin zone along reciprocal lattice vector Y.

classmethod get_BZ_integration_grid_Z(calc, **kwargs)

Returns a number of points in the Brillouin zone along reciprocal lattice vector Z.

classmethod get_BZ_integration_grid_shift_X(calc, **kwargs)

Returns the shift of the Brillouin zone points along reciprocal lattice vector X.

classmethod get_BZ_integration_grid_shift_Y(calc, **kwargs)

Returns the shift of the Brillouin zone points along reciprocal lattice vector Y.

classmethod get_BZ_integration_grid_shift_Z(calc, **kwargs)

Returns the shift of the Brillouin zone points along reciprocal lattice vector Z.

classmethod get_atom_site_residual_force_Cartesian_x(calc, **kwargs)

Returns a list of x components for Cartesian coordinates of residual force for atom. The list order MUST be the same as in the resulting structure.

classmethod get_atom_site_residual_force_Cartesian_y(calc, **kwargs)

Returns a list of y components for Cartesian coordinates of residual force for atom. The list order MUST be the same as in the resulting structure.

classmethod get_atom_site_residual_force_Cartesian_z(calc, **kwargs)

Returns a list of z components for Cartesian coordinates of residual force for atom. The list order MUST be the same as in the resulting structure.

classmethod get_atom_type_basisset(calc, **kwargs)

Returns a list of basisset names for each atom type. The list order MUST be the same as of get_atom_type_symbol().

classmethod get_atom_type_symbol(calc, **kwargs)

Returns a list of atom types. Each atom site MUST occur only once in this list. List MUST be sorted.

classmethod get_atom_type_valence_configuration(calc, **kwargs)

Returns valence configuration of each atom type. The list order MUST be the same as of get_atom_type_symbol().

classmethod get_computation_wallclock_time(calc, **kwargs)

Returns the computation wallclock time in seconds.

classmethod get_ewald_energy(calc, **kwargs)

Returns Ewald energy in eV.

classmethod get_exchange_correlation_energy(calc, **kwargs)

Returns exchange correlation (XC) energy in eV.

classmethod get_fermi_energy(calc, **kwargs)

Returns Fermi energy in eV.

classmethod get_hartree_energy(calc, **kwargs)

Returns Hartree energy in eV.

classmethod get_integration_Methfessel_Paxton_order(calc, **kwargs)

Returns the order of Methfessel-Paxton approximation if used.

classmethod get_integration_smearing_method(calc, **kwargs)

Returns the smearing method name as string.

classmethod get_integration_smearing_method_other(calc, **kwargs)

Returns the smearing method name as string if the name is different from specified in cif_dft.dic.

classmethod get_kinetic_energy_cutoff_EEX(calc, **kwargs)

Returns kinetic energy cutoff for exact exchange (EEX) operator in eV.

classmethod get_kinetic_energy_cutoff_charge_density(calc, **kwargs)

Returns kinetic energy cutoff for charge density in eV.

classmethod get_kinetic_energy_cutoff_wavefunctions(calc, **kwargs)

Returns kinetic energy cutoff for wavefunctions in eV.

classmethod get_number_of_electrons(calc, **kwargs)

Returns the number of electrons.

classmethod get_one_electron_energy(calc, **kwargs)

Returns one electron energy in eV.

classmethod get_pseudopotential_atom_type(calc, **kwargs)

Returns a list of atom types. Each atom type MUST occur only once in this list. List MUST be sorted.

classmethod get_pseudopotential_type(calc, **kwargs)

Returns a list of pseudopotential types. List MUST be sorted by atom types.

classmethod get_pseudopotential_type_other_name(calc, **kwargs)

Returns a list of other pseudopotential type names. List MUST be sorted by atom types.

classmethod get_software_executable_path(calc, **kwargs)

Returns the file-system path to the executable that was run for this computation.

classmethod get_software_package(calc, **kwargs)

Returns the package or program name that was used to produce the structure. Only package or program name should be used, e.g. ‘VASP’, ‘psi3’, ‘Abinit’, etc.

classmethod get_software_package_compilation_timestamp(calc, **kwargs)

Returns the timestamp of package/program compilation in ISO 8601 format.

classmethod get_software_package_version(calc, **kwargs)

Returns software package version used to compute and produce the computed structure file. Only version designator should be used, e.g. ‘3.4.0’, ‘2.1rc3’.

classmethod get_total_energy(calc, **kwargs)

Returns the total energy in eV.

aiida.tools.dbexporters.tcod_plugins.TcodExporterFactory(module)

Return a suitable BaseTcodtranslator subclass.