matador.orm package¶
- class matador.orm.DataContainer(data=None, mutable=False, **kwargs)[source]¶
Bases:
ABCBase class for matador data classes. This class is a read-only store of the underlying dictionary of raw data; its children can implement useful methods to inspect and analyse the underlying data.
Initalise copy of raw data.
- required_keys = []¶
- property root_source¶
- property provenance: str¶
Returns a string containing a guess of the provenance (i.e., CSP method or structure source) for this object.
- property source¶
Return the source of the data.
Subpackages¶
- matador.orm.spectral package
VibrationalDOSElectronicDOSDensityOfStatesVibrationalDispersionVibrationalDispersion.sourceVibrationalDispersion.num_kpointsVibrationalDispersion.num_atomsVibrationalDispersion.num_modesVibrationalDispersion.eigsVibrationalDispersion.freq_unitVibrationalDispersion.kpoint_pathVibrationalDispersion.kpoint_path_cartesianVibrationalDispersion.required_keysVibrationalDispersion.num_atomsVibrationalDispersion.num_modesVibrationalDispersion.num_bandsVibrationalDispersion.eigs_qVibrationalDispersion.softest_mode_freqVibrationalDispersion.debye_temperatureVibrationalDispersion.debye_freq
ElectronicDispersionElectronicDispersion.sourceElectronicDispersion.num_kpointsElectronicDispersion.num_spinsElectronicDispersion.num_bandsElectronicDispersion.num_electronsElectronicDispersion.eigs_s_kElectronicDispersion.kpoint_pathElectronicDispersion.kpoint_path_cartesianElectronicDispersion.fermi_energyElectronicDispersion.spin_fermi_energyElectronicDispersion.band_gapElectronicDispersion.spin_band_gapElectronicDispersion.projectorsElectronicDispersion.projector_weightsElectronicDispersion.required_keysElectronicDispersion.num_spinsElectronicDispersion.num_electronsElectronicDispersion.eigs_s_kElectronicDispersion.eigsElectronicDispersion.fermi_energyElectronicDispersion.spin_fermi_energyElectronicDispersion.band_gapElectronicDispersion.band_gap_path_indsElectronicDispersion.spin_band_gapElectronicDispersion.spin_band_gap_path_indsElectronicDispersion.set_gap_data()ElectronicDispersion.new_from_trimmed_path()
DispersionSpectralSpectral.eigsSpectral.lattice_cartSpectral.num_kpointsSpectral.num_qpointsSpectral.projectorsSpectral.num_modesSpectral.num_bandsSpectral.projector_weightsSpectral.num_projectorsSpectral.kpoint_branchesSpectral.kpoint_branch_startSpectral.kpoint_path_spacingSpectral.kpoint_pathSpectral.kpoint_weightsSpectral.kpoint_path_cartesianSpectral.num_spinsSpectral.spin_fermi_energy
- Submodules
- matador.orm.spectral.dispersion module
DispersionElectronicDispersionElectronicDispersion.sourceElectronicDispersion.num_kpointsElectronicDispersion.num_spinsElectronicDispersion.num_bandsElectronicDispersion.num_electronsElectronicDispersion.eigs_s_kElectronicDispersion.kpoint_pathElectronicDispersion.kpoint_path_cartesianElectronicDispersion.fermi_energyElectronicDispersion.spin_fermi_energyElectronicDispersion.band_gapElectronicDispersion.spin_band_gapElectronicDispersion.projectorsElectronicDispersion.projector_weightsElectronicDispersion.required_keysElectronicDispersion.num_spinsElectronicDispersion.num_electronsElectronicDispersion.eigs_s_kElectronicDispersion.eigsElectronicDispersion.fermi_energyElectronicDispersion.spin_fermi_energyElectronicDispersion.band_gapElectronicDispersion.band_gap_path_indsElectronicDispersion.spin_band_gapElectronicDispersion.spin_band_gap_path_indsElectronicDispersion.set_gap_data()ElectronicDispersion.new_from_trimmed_path()
VibrationalDispersionVibrationalDispersion.sourceVibrationalDispersion.num_kpointsVibrationalDispersion.num_atomsVibrationalDispersion.num_modesVibrationalDispersion.eigsVibrationalDispersion.freq_unitVibrationalDispersion.kpoint_pathVibrationalDispersion.kpoint_path_cartesianVibrationalDispersion.required_keysVibrationalDispersion.num_atomsVibrationalDispersion.num_modesVibrationalDispersion.num_bandsVibrationalDispersion.eigs_qVibrationalDispersion.softest_mode_freqVibrationalDispersion.debye_temperatureVibrationalDispersion.debye_freq
- matador.orm.spectral.dos module
- matador.orm.spectral.spectral module
SpectralSpectral.eigsSpectral.lattice_cartSpectral.num_kpointsSpectral.num_qpointsSpectral.projectorsSpectral.num_modesSpectral.num_bandsSpectral.projector_weightsSpectral.num_projectorsSpectral.kpoint_branchesSpectral.kpoint_branch_startSpectral.kpoint_path_spacingSpectral.kpoint_pathSpectral.kpoint_weightsSpectral.kpoint_path_cartesianSpectral.num_spinsSpectral.spin_fermi_energy
Submodules¶
matador.orm.magres module¶
This file implements classes to store and manipulate magnetic resonance data.
- class matador.orm.magres.MagneticResonance(data=None, mutable=False, **kwargs)[source]¶
Bases:
DataContainerInitalise copy of raw data.
matador.orm.orm module¶
This file implements the base DataContainer class which wraps raw matador dictionaries and adds useful methods to be inherited by its children.
- class matador.orm.orm.DataContainer(data=None, mutable=False, **kwargs)[source]¶
Bases:
ABCBase class for matador data classes. This class is a read-only store of the underlying dictionary of raw data; its children can implement useful methods to inspect and analyse the underlying data.
Initalise copy of raw data.
- required_keys = []¶
- property root_source¶
- property provenance: str¶
Returns a string containing a guess of the provenance (i.e., CSP method or structure source) for this object.
- property source¶
Return the source of the data.