Index A | C | D | F | G | I | L | M | N | P | R | S | T | U | W A add_art() (ramannoodle.pmodel.ARTModel method) add_art_from_files() (ramannoodle.pmodel.ARTModel method) add_art_from_pymatgen() (ramannoodle.pmodel.ARTModel method) add_dof() (ramannoodle.pmodel.InterpolationModel method) add_dof_from_files() (ramannoodle.pmodel.InterpolationModel method) add_dof_from_pymatgen() (ramannoodle.pmodel.InterpolationModel method) apply_pbc() (in module ramannoodle.structure.utils) apply_pbc_displacement() (in module ramannoodle.structure.utils) ARTModel (class in ramannoodle.pmodel) atomic_numbers (ramannoodle.dataset.torch.PolarizabilityDataset property) (ramannoodle.structure.ReferenceStructure property) C calc_displacement() (in module ramannoodle.structure.utils) calc_polarizabilities() (ramannoodle.abstract.PolarizabilityModel method) (ramannoodle.pmodel.InterpolationModel method) (ramannoodle.pmodel.torch.PotGNN method) calc_signal_spectrum() (in module ramannoodle.spectrum.utils) cart_basis_vectors (ramannoodle.pmodel.InterpolationModel property) construct_polarizability_dataset() (in module ramannoodle.io.pymatgen) construct_ref_structure() (in module ramannoodle.io.pymatgen) construct_trajectory() (in module ramannoodle.io.pymatgen) convolve_spectrum() (in module ramannoodle.spectrum.utils) D displace_positions() (in module ramannoodle.structure.utils) displacements (ramannoodle.dynamics.Phonons property) DOFWarning Dynamics (class in ramannoodle.abstract) F forward() (ramannoodle.pmodel.torch.PotGNN method) G get_ast_displaced_positions() (in module ramannoodle.structure) get_atom_indexes() (ramannoodle.structure.ReferenceStructure method) get_cart_direction() (ramannoodle.structure.ReferenceStructure method) get_cart_displacement() (ramannoodle.structure.ReferenceStructure method) get_displaced_positions() (in module ramannoodle.structure) get_dof_indexes() (ramannoodle.pmodel.ARTModel method) get_equivalent_atom_dict() (ramannoodle.structure.ReferenceStructure method) get_equivalent_displacements() (ramannoodle.structure.ReferenceStructure method) get_frac_direction() (ramannoodle.structure.ReferenceStructure method) get_frac_displacement() (ramannoodle.structure.ReferenceStructure method) get_masked_model() (ramannoodle.pmodel.ARTModel method) (ramannoodle.pmodel.InterpolationModel method) get_positions() (in module ramannoodle.io.pymatgen) get_pymatgen_missing_error() (in module ramannoodle.exceptions) get_raman_spectrum() (ramannoodle.abstract.Dynamics method) (ramannoodle.dynamics.Phonons method) (ramannoodle.dynamics.Trajectory method) get_specification_tuples() (ramannoodle.pmodel.ARTModel method) get_structure() (in module ramannoodle.io.pymatgen) get_tensor_size_error() (in module ramannoodle.dataset.torch.utils) get_torch_missing_error() (in module ramannoodle.exceptions) I IncompatibleStructureException InterpolationModel (class in ramannoodle.pmodel) interpolations (ramannoodle.pmodel.InterpolationModel property) InvalidDOFException InvalidFileException is_dummy_model (ramannoodle.pmodel.InterpolationModel property) L lattice (ramannoodle.structure.ReferenceStructure property) M mask (ramannoodle.pmodel.InterpolationModel property) MDRamanSpectrum (class in ramannoodle.spectrum) mean_polarizability (ramannoodle.dataset.torch.PolarizabilityDataset property) measure() (ramannoodle.abstract.RamanSpectrum method) (ramannoodle.spectrum.MDRamanSpectrum method) (ramannoodle.spectrum.PhononRamanSpectrum method) module ramannoodle ramannoodle.abstract ramannoodle.constants ramannoodle.dataset ramannoodle.dataset.torch ramannoodle.dataset.torch.utils ramannoodle.dynamics ramannoodle.exceptions ramannoodle.io ramannoodle.io.generic ramannoodle.io.pymatgen ramannoodle.io.vasp ramannoodle.io.vasp.outcar ramannoodle.io.vasp.poscar ramannoodle.io.vasp.vasprun ramannoodle.io.vasp.xdatcar ramannoodle.pmodel ramannoodle.pmodel.torch ramannoodle.spectrum ramannoodle.spectrum.utils ramannoodle.structure ramannoodle.structure.utils N NoMatchingLineFoundException num_atoms (ramannoodle.dataset.torch.PolarizabilityDataset property) (ramannoodle.structure.ReferenceStructure property) num_nonequivalent_atoms (ramannoodle.structure.ReferenceStructure property) num_samples (ramannoodle.dataset.torch.PolarizabilityDataset property) P phonon_wavenumbers (ramannoodle.spectrum.PhononRamanSpectrum property) PhononRamanSpectrum (class in ramannoodle.spectrum) Phonons (class in ramannoodle.dynamics) polarizabilities (ramannoodle.dataset.torch.PolarizabilityDataset property) polarizability_tensors_to_vectors() (in module ramannoodle.dataset.torch.utils) polarizability_ts (ramannoodle.spectrum.MDRamanSpectrum property) polarizability_vectors_to_tensors() (in module ramannoodle.dataset.torch.utils) PolarizabilityDataset (class in ramannoodle.dataset.torch) PolarizabilityModel (class in ramannoodle.abstract) positions (ramannoodle.dataset.torch.PolarizabilityDataset property) (ramannoodle.structure.ReferenceStructure property) positions_ts (ramannoodle.dynamics.Trajectory property) PotGNN (class in ramannoodle.pmodel.torch) R raman_tensors (ramannoodle.spectrum.PhononRamanSpectrum property) ramannoodle module ramannoodle.abstract module ramannoodle.constants module ramannoodle.dataset module ramannoodle.dataset.torch module ramannoodle.dataset.torch.utils module ramannoodle.dynamics module ramannoodle.exceptions module ramannoodle.io module ramannoodle.io.generic module ramannoodle.io.pymatgen module ramannoodle.io.vasp module ramannoodle.io.vasp.outcar module ramannoodle.io.vasp.poscar module ramannoodle.io.vasp.vasprun module ramannoodle.io.vasp.xdatcar module ramannoodle.pmodel module ramannoodle.pmodel.torch module ramannoodle.spectrum module ramannoodle.spectrum.utils module ramannoodle.structure module ramannoodle.structure.utils module RamanSpectrum (class in ramannoodle.abstract) read_phonons() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.outcar) (in module ramannoodle.io.vasp.vasprun) read_polarizability_dataset() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.outcar) (in module ramannoodle.io.vasp.vasprun) read_positions() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.outcar) (in module ramannoodle.io.vasp.poscar) (in module ramannoodle.io.vasp.vasprun) read_positions_and_polarizability() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.outcar) (in module ramannoodle.io.vasp.vasprun) read_positions_ts() (in module ramannoodle.io.vasp.xdatcar) read_ref_structure() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.outcar) (in module ramannoodle.io.vasp.poscar) (in module ramannoodle.io.vasp.vasprun) read_structure() (in module ramannoodle.io.vasp.poscar) read_structure_and_polarizability() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.outcar) (in module ramannoodle.io.vasp.vasprun) read_trajectory() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.outcar) (in module ramannoodle.io.vasp.vasprun) (in module ramannoodle.io.vasp.xdatcar) ref_polarizability (ramannoodle.pmodel.InterpolationModel property) ref_positions (ramannoodle.dynamics.Phonons property) ref_structure (ramannoodle.pmodel.InterpolationModel property) ReferenceStructure (class in ramannoodle.structure) reset_parameters() (ramannoodle.pmodel.torch.PotGNN method) S scale_polarizabilities() (ramannoodle.dataset.torch.PolarizabilityDataset method) scaled_polarizabilities (ramannoodle.dataset.torch.PolarizabilityDataset property) stddev_polarizability (ramannoodle.dataset.torch.PolarizabilityDataset property) SymmetryException T timestep (ramannoodle.dynamics.Trajectory property) (ramannoodle.spectrum.MDRamanSpectrum property) train_single_epoch() (in module ramannoodle.pmodel.torch) Trajectory (class in ramannoodle.dynamics) transform_positions() (in module ramannoodle.structure.utils) U unmask() (ramannoodle.pmodel.InterpolationModel method) UserError W wavenumbers (ramannoodle.dynamics.Phonons property) write_ast_displaced_structures() (in module ramannoodle.structure) write_displaced_structures() (in module ramannoodle.structure) write_structure() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.poscar) write_trajectory() (in module ramannoodle.io.generic) (in module ramannoodle.io.vasp.xdatcar)