Index

A

abc2cart() (in module matador.utils.cell_utils) active_ion (matador.battery.electrode.VoltageProfile attribute) (matador.battery.VoltageProfile attribute) add_noise() (in module matador.utils.cell_utils) add_step() (matador.workflows.Workflow method) (matador.workflows.workflows.Workflow method) angles (matador.crystal.crystal.UnitCell property) arbitrary2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers) are_graphs_the_same() (in module matador.crystal.network) are_sites_the_same() (in module matador.plugins.voronoi_interface.voronoi_similarity)

ase2dict() (in module matador.utils.ase_utils) ase_atoms (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) atom_types (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) atomic_swaps() (matador.swaps.AtomicSwapper method) (matador.swaps.swaps.AtomicSwapper method) AtomicSwapper (class in matador.swaps) (class in matador.swaps.swaps) average_voltage (matador.battery.electrode.VoltageProfile attribute) (matador.battery.VoltageProfile attribute)

B

band_gap (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion property) band_gap_path_inds (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion property) bands2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers)

bands_as_dos() (matador.orm.spectral.DensityOfStates static method) (matador.orm.spectral.dos.DensityOfStates static method) barycentric2cart() (in module matador.utils.hull_utils) bond_lengths (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) bonding_stats (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property)

C

cache_files() (matador.workflows.workflows.WorkflowStep method) (matador.workflows.WorkflowStep method) calc_doc (matador.workflows.castep.elastic.CastepElasticWorkflow attribute) (matador.workflows.castep.magres.CastepMagresWorkflow attribute) (matador.workflows.castep.phonons.CastepPhononWorkflow attribute) (matador.workflows.castep.spectral.CastepSpectralWorkflow attribute) (matador.workflows.Workflow attribute) (matador.workflows.workflows.Workflow attribute) calc_mp_grid() (in module matador.utils.cell_utils) calc_mp_spacing() (in module matador.utils.cell_utils) calc_pairwise_distances_pbc() (in module matador.utils.cell_utils) calculate_average_voltage() (matador.battery.Electrode class method) (matador.battery.electrode.Electrode class method) calculate_energy_density() (matador.battery.Electrode class method) (matador.battery.electrode.Electrode class method) calculate_pdf() (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) calculate_pxrd() (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) CalculationError Calculator (class in matador.calculators.calculator) capacities (matador.battery.electrode.VoltageProfile attribute) (matador.battery.VoltageProfile attribute) cart2abc() (in module matador.utils.cell_utils) cart2abcstar() (in module matador.utils.cell_utils) cart2frac() (in module matador.utils.cell_utils) cart2volume() (in module matador.utils.cell_utils) castep2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers) castep_elastic() (in module matador.workflows.castep) (in module matador.workflows.castep.elastic) castep_elastic_prerelax() (in module matador.workflows.castep.elastic) castep_full_magres() (in module matador.workflows.castep) (in module matador.workflows.castep.magres) castep_full_phonon() (in module matador.workflows.castep) (in module matador.workflows.castep.phonons) castep_full_spectral() (in module matador.workflows.castep) (in module matador.workflows.castep.spectral) castep_magres() (in module matador.workflows.castep.magres) castep_magres_scf() (in module matador.workflows.castep.magres) castep_phonon_dispersion() (in module matador.workflows.castep.phonons) castep_phonon_dos() (in module matador.workflows.castep.phonons) castep_phonon_dynmat() (in module matador.workflows.castep.phonons) castep_phonon_prerelax() (in module matador.workflows.castep.phonons) castep_phonon_thermodynamics() (in module matador.workflows.castep.phonons) castep_prerelax() (in module matador.workflows.castep.common) castep_rescaled_volume_scf() (in module matador.workflows.castep.elastic) castep_scf() (in module matador.workflows.castep.common) castep_spectral_dispersion() (in module matador.workflows.castep.spectral)

castep_spectral_dos() (in module matador.workflows.castep.spectral) castep_spectral_scf() (in module matador.workflows.castep.spectral) CastepCalculator (class in matador.calculators) (class in matador.calculators.castep) CastepElasticWorkflow (class in matador.workflows.castep.elastic) CastepMagresWorkflow (class in matador.workflows.castep.magres) CastepPhononWorkflow (class in matador.workflows.castep.phonons) CastepSpectralWorkflow (class in matador.workflows.castep.spectral) cell (matador.crystal.Crystal attribute) (matador.crystal.crystal.Crystal attribute) cell2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers) cell_volume (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) cif2dict() (in module matador.scrapers) (in module matador.scrapers.cif_scraper) cli cluster() (in module matador.plugins.voronoi_interface.voronoi_similarity) collect_unique_sites() (in module matador.plugins.voronoi_interface.voronoi_similarity) colour_from_ternary_concentration() (in module matador.utils.viz_utils) compare_docs() (in module matador.plugins.voronoi_interface.voronoi_similarity) ComputationError compute_dir (matador.workflows.workflows.WorkflowStep attribute) (matador.workflows.WorkflowStep attribute) compute_free_energy() (matador.orm.spectral.dos.VibrationalDOS method) (matador.orm.spectral.VibrationalDOS method) computer (matador.workflows.castep.elastic.CastepElasticWorkflow attribute) (matador.workflows.castep.magres.CastepMagresWorkflow attribute) (matador.workflows.castep.phonons.CastepPhononWorkflow attribute) (matador.workflows.castep.spectral.CastepSpectralWorkflow attribute) (matador.workflows.Workflow attribute) (matador.workflows.workflows.Workflow attribute) concentration (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) construct_swap_options() (matador.swaps.AtomicSwapper method) (matador.swaps.swaps.AtomicSwapper method) coordination (matador.crystal.crystal_site.Site property) coordination_lists (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) coordination_stats (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) coords (matador.crystal.crystal_site.Site property) coords_cartesian (matador.crystal.crystal_site.Site property) create_simple_supercell() (in module matador.utils.cell_utils) create_site_array() (in module matador.plugins.voronoi_interface.voronoi_similarity) create_supercell_with_minimum_side_length() (in module matador.utils.cell_utils) CriticalError Crystal (class in matador.crystal) (class in matador.crystal.crystal) CrystalGraph (class in matador.crystal.network)

D

DataContainer (class in matador.orm) (class in matador.orm.orm) debye_freq (matador.orm.spectral.dispersion.VibrationalDispersion property) (matador.orm.spectral.dos.VibrationalDOS property) (matador.orm.spectral.VibrationalDispersion property) (matador.orm.spectral.VibrationalDOS property) debye_temperature (matador.orm.spectral.dispersion.VibrationalDispersion property) (matador.orm.spectral.dos.VibrationalDOS property) (matador.orm.spectral.VibrationalDispersion property) (matador.orm.spectral.VibrationalDOS property) default() (matador.utils.print_utils.NumpyEncoder method) DensityOfStates (class in matador.orm.spectral) (class in matador.orm.spectral.dos) DFTError Dispersion (class in matador.orm.spectral) (class in matador.orm.spectral.dispersion)

dispersion_plot() (in module matador.plotting.spectral_plotting) displacement_between_sites() (matador.crystal.crystal_site.Site method) distance_between_sites() (matador.crystal.crystal_site.Site method) do_memcheck() (matador.calculators.calculator.Calculator method) (matador.calculators.castep.CastepCalculator method) (matador.calculators.CastepCalculator method) doc2ase() (in module matador.utils.ase_utils) doc2pmg() (in module matador.utils.pmg_utils) doc2spg() (in module matador.utils.cell_utils) dos_plot() (in module matador.plotting.spectral_plotting) draw_network() (in module matador.crystal.network) (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) dumps() (in module matador.utils.print_utils)

E

eigs (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.ElectronicDispersion property) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) (matador.orm.spectral.VibrationalDispersion attribute) eigs_q (matador.orm.spectral.dispersion.VibrationalDispersion property) (matador.orm.spectral.VibrationalDispersion property) eigs_s_k (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion property)

Electrode (class in matador.battery) (class in matador.battery.electrode) ElectronicDispersion (class in matador.orm.spectral) (class in matador.orm.spectral.dispersion) ElectronicDOS (class in matador.orm.spectral) (class in matador.orm.spectral.dos) elems (matador.crystal.Crystal attribute) (matador.crystal.crystal.Crystal attribute) examples_index

F

f90_float_parse() (in module matador.scrapers.utils) FakeHull (class in matador.utils.hull_utils) fermi_energy (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion property) final_elec_energy_tol (matador.workflows.castep.magres.CastepMagresWorkflow attribute) find_full_kpt_branch() (matador.orm.spectral.Dispersion method) (matador.orm.spectral.dispersion.Dispersion method) find_kpoint_branches() (matador.orm.spectral.Dispersion method) (matador.orm.spectral.dispersion.Dispersion method) find_site_index() (in module matador.plugins.voronoi_interface.voronoi_similarity) fit() (matador.magres.MagresReferencer method) (matador.magres.referencer.MagresReferencer method) fit_gradient (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] fit_intercept (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] fit_model (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] fit_orthographic_camera() (in module matador.utils.viz_utils) fit_results (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1]

fit_rsquared (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] formula (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) formula_tex (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) formula_to_colour() (in module matador.utils.viz_utils) formula_unicode (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) frac2cart() (in module matador.utils.cell_utils) freq_unit (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.VibrationalDispersion attribute) fresnel_plot() (in module matador.utils.viz_utils) fresnel_view() (in module matador.utils.viz_utils) from_ase() (matador.crystal.Crystal class method) (matador.crystal.crystal.Crystal class method) from_pmg() (matador.crystal.Crystal class method) (matador.crystal.crystal.Crystal class method) func_kwargs (matador.workflows.workflows.WorkflowStep attribute) (matador.workflows.WorkflowStep attribute) function (matador.workflows.workflows.WorkflowStep attribute) (matador.workflows.WorkflowStep attribute)

G

gaussian_width (matador.orm.spectral.dos.ElectronicDOS attribute) (matador.orm.spectral.dos.VibrationalDOS attribute) (matador.orm.spectral.ElectronicDOS attribute) (matador.orm.spectral.VibrationalDOS attribute) get() (matador.config.settings.Settings method) (matador.crystal.crystal_site.Site method) (matador.orm.DataContainer method) (matador.orm.orm.DataContainer method) get_atomic_number() (in module matador.utils.chem_utils) get_atomic_symbol() (in module matador.utils.chem_utils) get_atoms_per_fu() (in module matador.utils.chem_utils) get_band_reordering() (matador.orm.spectral.Dispersion static method) (matador.orm.spectral.dispersion.Dispersion static method) get_best_mp_offset_for_cell() (in module matador.utils.cell_utils) get_binary_grav_capacities() (in module matador.utils.chem_utils) get_binary_volumetric_capacity() (in module matador.utils.chem_utils) get_bonds_per_atom() (matador.crystal.network.CrystalGraph method) get_chemsys() (in module matador.utils.pmg_utils) get_communities() (matador.crystal.network.CrystalGraph method) get_compatible_spacegroups() (in module matador.utils.cell_utils) get_concentration() (in module matador.utils.chem_utils) (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) get_element_colours() (in module matador.utils.viz_utils) get_element_radii() (in module matador.utils.viz_utils) get_flines_extension_agnostic() (in module matador.scrapers.utils) get_formation_energy() (in module matador.utils.chem_utils)

get_formula_from_stoich() (in module matador.utils.chem_utils) get_generic_grav_capacity() (in module matador.utils.chem_utils) get_image_atoms_near_cell_boundaries() (in module matador.utils.viz_utils) get_iupac_ordered_elements() (in module matador.utils.chem_utils) get_linear_cmap() (in module matador.plotting.plotting) get_max_coordination_of_elem() (in module matador.plugins.voronoi_interface.voronoi_similarity) get_molar_mass() (in module matador.utils.chem_utils) get_num_intercalated() (in module matador.utils.chem_utils) get_number_of_chempots() (in module matador.utils.chem_utils) get_padded_composition() (in module matador.utils.chem_utils) get_periodic_table() (in module matador.utils.chem_utils) get_plot() (matador.plotting.plotting.XYvsZPlot method) get_ratios_from_stoichiometry() (in module matador.utils.chem_utils) get_root_source() (in module matador.utils.chem_utils) get_seed_metadata() (in module matador.scrapers.castep_scrapers) get_seekpath_kpoint_path() (in module matador.utils.cell_utils) get_space_group() (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) get_space_group_label_latex() (in module matador.utils.cell_utils) get_spacegroup_spg() (in module matador.utils.cell_utils) get_stoich() (in module matador.utils.chem_utils) get_stoich_from_formula() (in module matador.utils.chem_utils) get_strongly_connected_component_subgraphs() (matador.crystal.network.CrystalGraph method) get_subscripted_formula() (in module matador.utils.chem_utils) get_subscripted_formula_tex() (in module matador.utils.chem_utils) get_unique_sites() (in module matador.plugins.voronoi_interface.voronoi_similarity) get_unique_subgraphs() (in module matador.crystal.network)

I

input_exts (matador.workflows.workflows.WorkflowStep attribute) (matador.workflows.WorkflowStep attribute) InputError

ion (matador.battery.Electrode attribute) (matador.battery.electrode.Electrode attribute) is_point_in_triangle() (in module matador.utils.hull_utils)

K

kind (matador.battery.Electrode attribute) (matador.battery.electrode.Electrode attribute) kpoint_branch_start (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) kpoint_branches (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) kpoint_path (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) (matador.orm.spectral.VibrationalDispersion attribute)

kpoint_path_cartesian (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) (matador.orm.spectral.VibrationalDispersion attribute) kpoint_path_spacing (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) kpoint_weights (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property)

L

label (matador.workflows.Workflow attribute) (matador.workflows.workflows.Workflow attribute) lattice (matador.crystal.crystal_site.Site property) lattice_abc (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) (matador.crystal.crystal.UnitCell property) lattice_cart (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) (matador.crystal.crystal.UnitCell property) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property)

lengths (matador.crystal.crystal.UnitCell property) linearise_path() (matador.orm.spectral.Dispersion method) (matador.orm.spectral.dispersion.Dispersion method) load_custom_settings() (in module matador.config) (in module matador.config.config) load_scattering_file() (in module matador.data.atomic_scattering.atomic_scattering_loaders)

M

MagneticResonance (class in matador.orm.magres) magres2dict() (in module matador.scrapers) (in module matador.scrapers.magres_scrapers) magres_reference_shifts() (in module matador.utils.chem_utils) MagresReferencer (class in matador.magres) (class in matador.magres.referencer) main() (in module matador.cli.dispersion) matador module matador.battery module matador.battery.electrode module matador.calculators module matador.calculators.calculator module matador.calculators.castep module matador.cli module matador.cli.dispersion module matador.config module matador.config.config module matador.config.quickstart module matador.config.settings module matador.crystal module matador.crystal.crystal module matador.crystal.crystal_site module matador.crystal.network module matador.data module matador.data.atomic_scattering module matador.data.atomic_scattering.atomic_scattering_factors_gsas module matador.data.atomic_scattering.atomic_scattering_factors_raspa module matador.data.atomic_scattering.atomic_scattering_loaders module matador.data.constants module matador.data.magres module matador.data.magres.electric_quadrupole_moments module matador.data.periodic_table module matador.magres module matador.magres.referencer module matador.orm module matador.orm.magres module matador.orm.orm module matador.orm.spectral module matador.orm.spectral.dispersion module matador.orm.spectral.dos module matador.orm.spectral.spectral module matador.plotting.battery_plotting module matador.plotting.convergence_plotting module matador.plotting.hull_plotting module matador.plotting.ir_plotting module matador.plotting.pdf_plotting module matador.plotting.plotting module matador.plotting.pxrd_plotting module matador.plotting.spectral_plotting module matador.plotting.temperature_plotting module matador.plugins module matador.plugins.qmpy_interface module matador.plugins.voronoi_interface module matador.plugins.voronoi_interface.voronoi_similarity module matador.scrapers module matador.scrapers.castep_scrapers module matador.scrapers.cif_scraper module matador.scrapers.magres_scrapers module matador.scrapers.qe_scrapers module matador.scrapers.utils module matador.swaps module matador.swaps.swaps module matador.utils module matador.utils.ase_utils module

matador.utils.castep_help_utils module matador.utils.castep_params module matador.utils.cell_utils module matador.utils.chem_utils module matador.utils.db_utils module matador.utils.errors module matador.utils.hull_utils module matador.utils.optimade_utils module matador.utils.pmg_utils module matador.utils.print_utils module matador.utils.viz_utils module matador.workflows module matador.workflows.castep module matador.workflows.castep.common module matador.workflows.castep.elastic module matador.workflows.castep.magres module matador.workflows.castep.phonons module matador.workflows.castep.spectral module matador.workflows.workflows module match_exp_structure_shifts() (matador.magres.MagresReferencer method) (matador.magres.referencer.MagresReferencer method) MaxMemoryEstimateExceeded module matador matador.battery matador.battery.electrode matador.calculators matador.calculators.calculator matador.calculators.castep matador.cli matador.cli.dispersion matador.config matador.config.config matador.config.quickstart matador.config.settings matador.crystal matador.crystal.crystal matador.crystal.crystal_site matador.crystal.network matador.data matador.data.atomic_scattering matador.data.atomic_scattering.atomic_scattering_factors_gsas matador.data.atomic_scattering.atomic_scattering_factors_raspa matador.data.atomic_scattering.atomic_scattering_loaders matador.data.constants matador.data.magres matador.data.magres.electric_quadrupole_moments matador.data.periodic_table matador.magres matador.magres.referencer matador.orm matador.orm.magres matador.orm.orm matador.orm.spectral matador.orm.spectral.dispersion matador.orm.spectral.dos matador.orm.spectral.spectral matador.plotting.battery_plotting matador.plotting.convergence_plotting matador.plotting.hull_plotting matador.plotting.ir_plotting matador.plotting.pdf_plotting matador.plotting.plotting matador.plotting.pxrd_plotting matador.plotting.spectral_plotting matador.plotting.temperature_plotting matador.plugins matador.plugins.qmpy_interface matador.plugins.voronoi_interface matador.plugins.voronoi_interface.voronoi_similarity matador.scrapers matador.scrapers.castep_scrapers matador.scrapers.cif_scraper matador.scrapers.magres_scrapers matador.scrapers.qe_scrapers matador.scrapers.utils matador.swaps matador.swaps.swaps matador.utils matador.utils.ase_utils matador.utils.castep_help_utils matador.utils.castep_params matador.utils.cell_utils matador.utils.chem_utils matador.utils.db_utils matador.utils.errors matador.utils.hull_utils matador.utils.optimade_utils matador.utils.pmg_utils matador.utils.print_utils matador.utils.viz_utils matador.workflows matador.workflows.castep matador.workflows.castep.common matador.workflows.castep.elastic matador.workflows.castep.magres matador.workflows.castep.phonons matador.workflows.castep.spectral matador.workflows.workflows mongo mp2dict() (in module matador.utils.pmg_utils)

N

name (matador.workflows.workflows.WorkflowStep attribute) (matador.workflows.WorkflowStep attribute) nb_viz() (in module matador.utils.viz_utils) network (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) network_stats (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) new_from_trimmed_path() (matador.orm.spectral.dispersion.ElectronicDispersion method) (matador.orm.spectral.ElectronicDispersion method) node_match() (in module matador.crystal.network) NodeCollisionError num_atoms (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.dispersion.VibrationalDispersion property) (matador.orm.spectral.VibrationalDispersion attribute) (matador.orm.spectral.VibrationalDispersion property) num_bands (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.VibrationalDispersion property) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) (matador.orm.spectral.VibrationalDispersion property) num_electrons (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion property)

num_elements (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) num_fu (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) num_kpoints (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) (matador.orm.spectral.VibrationalDispersion attribute) num_modes (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.dispersion.VibrationalDispersion property) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) (matador.orm.spectral.VibrationalDispersion attribute) (matador.orm.spectral.VibrationalDispersion property) num_projectors (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) num_qpoints (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) num_spins (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion property) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) NumpyEncoder (class in matador.utils.print_utils)

O

occupancy (matador.crystal.crystal_site.Site property) optados2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers) optados_dos_broadening() (in module matador.workflows.castep.spectral) optados_pdispersion() (in module matador.workflows.castep.spectral)

optados_pdos() (in module matador.workflows.castep.spectral) optimade2dict() (in module matador.utils.optimade_utils) optimade2dict_from_url() (in module matador.utils.optimade_utils) output_exts (matador.workflows.workflows.WorkflowStep attribute) (matador.workflows.WorkflowStep attribute)

P

param2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers) parse_element_string() (in module matador.utils.chem_utils) parse_swaps() (matador.swaps.AtomicSwapper method) (matador.swaps.swaps.AtomicSwapper method) pdf (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) phonon2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers) phonon_dos2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers) plot() (matador.plotting.plotting.XYvsZPlot method) plot_2d_hull() (in module matador.plotting.hull_plotting) plot_class_hull() (in module matador.plugins.voronoi_interface.voronoi_similarity) plot_cutoff_kpt_grid() (in module matador.plotting.convergence_plotting) plot_diff_overlap() (in module matador.plotting.pdf_plotting) plot_dispersion() (matador.orm.spectral.Dispersion method) (matador.orm.spectral.dispersion.Dispersion method) plot_dos() (matador.orm.spectral.DensityOfStates method) (matador.orm.spectral.dos.DensityOfStates method) plot_ensemble_hull() (in module matador.plotting.hull_plotting) plot_fit() (matador.magres.MagresReferencer method) (matador.magres.referencer.MagresReferencer method) plot_fit_and_predictions() (matador.magres.MagresReferencer method) (matador.magres.referencer.MagresReferencer method) plot_free_energy() (in module matador.plotting.temperature_plotting) (matador.orm.spectral.dos.VibrationalDOS method) (matador.orm.spectral.VibrationalDOS method) plot_ir_spectrum() (in module matador.plotting.ir_plotting) plot_pdf() (in module matador.plotting.pdf_plotting) plot_projected_diff_overlap() (in module matador.plotting.pdf_plotting) plot_projected_pdf() (in module matador.plotting.pdf_plotting) plot_pxrd() (in module matador.plotting.pxrd_plotting) plot_spectral() (in module matador.plotting.spectral_plotting) plot_temperature_hull() (in module matador.plotting.hull_plotting) plot_ternary_hull() (in module matador.plotting.hull_plotting) plot_voltage_curve() (in module matador.plotting.battery_plotting) plot_volume_curve() (in module matador.plotting.battery_plotting) plotting_function() (in module matador.plotting.plotting) pmg2dict() (in module matador.utils.pmg_utils)

pmg_structure (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) pop() (matador.orm.DataContainer method) (matador.orm.orm.DataContainer method) positions_abs (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) positions_frac (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) postprocess() (matador.workflows.castep.elastic.CastepElasticWorkflow method) (matador.workflows.Workflow method) (matador.workflows.workflows.Workflow method) predict() (matador.magres.MagresReferencer method) (matador.magres.referencer.MagresReferencer method) preprocess() (matador.workflows.castep.elastic.CastepElasticWorkflow method) (matador.workflows.castep.magres.CastepMagresWorkflow method) (matador.workflows.castep.phonons.CastepPhononWorkflow method) (matador.workflows.castep.spectral.CastepSpectralWorkflow method) (matador.workflows.Workflow method) (matador.workflows.workflows.Workflow method) print_failure() (in module matador.utils.print_utils) print_fit_summary() (matador.magres.MagresReferencer method) (matador.magres.referencer.MagresReferencer method) print_notify() (in module matador.utils.print_utils) print_sites() (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) print_success() (in module matador.utils.print_utils) print_warning() (in module matador.utils.print_utils) projector_weights (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) projectors (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) provenance (matador.orm.DataContainer property) (matador.orm.orm.DataContainer property) pwout2dict() (in module matador.scrapers) (in module matador.scrapers.qe_scrapers) pxrd (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property)

Q

quickstart_settings() (in module matador.config.quickstart)

R

reactions (matador.battery.electrode.VoltageProfile attribute) (matador.battery.VoltageProfile attribute) real2recip() (in module matador.utils.cell_utils) recip_lattice_cart (matador.crystal.crystal.UnitCell property) remove_directionality() (matador.crystal.network.CrystalGraph method) reorder_bands() (matador.orm.spectral.Dispersion method) (matador.orm.spectral.dispersion.Dispersion method) required_keys (matador.orm.DataContainer attribute) (matador.orm.orm.DataContainer attribute) (matador.orm.spectral.DensityOfStates attribute) (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.dos.DensityOfStates attribute) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.VibrationalDispersion attribute)

rerender_scenes_to_axes() (in module matador.utils.viz_utils) res2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers) reset() (matador.config.settings.Settings method) root_source (matador.orm.DataContainer property) (matador.orm.orm.DataContainer property) run3 run3_elastic run3_geom run3_phonon run3_qe run3_spectral run_step() (matador.workflows.workflows.WorkflowStep method) (matador.workflows.WorkflowStep method) run_steps() (matador.workflows.Workflow method) (matador.workflows.workflows.Workflow method)

S

sample_dos (matador.orm.spectral.DensityOfStates property) (matador.orm.spectral.dos.DensityOfStates property) sample_energies (matador.orm.spectral.DensityOfStates property) (matador.orm.spectral.dos.DensityOfStates property) scrape_castep_params() (in module matador.utils.castep_help_utils) scraper_function() (in module matador.scrapers.utils) seed (matador.workflows.castep.elastic.CastepElasticWorkflow attribute) (matador.workflows.castep.magres.CastepMagresWorkflow attribute) (matador.workflows.castep.phonons.CastepPhononWorkflow attribute) (matador.workflows.castep.spectral.CastepSpectralWorkflow attribute) (matador.workflows.Workflow attribute) (matador.workflows.workflows.Workflow attribute) set_branches_and_spacing() (matador.orm.spectral.Dispersion method) (matador.orm.spectral.dispersion.Dispersion method) set_gap_data() (matador.orm.spectral.dispersion.ElectronicDispersion method) (matador.orm.spectral.ElectronicDispersion method) set_position() (matador.crystal.crystal_site.Site method) set_positions() (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) set_settings() (in module matador.config) (in module matador.config.config) set_shifts_from_fit() (matador.magres.MagresReferencer method) (matador.magres.referencer.MagresReferencer method) set_site_array() (in module matador.plugins.voronoi_interface.voronoi_similarity) set_style() (in module matador.plotting.plotting) set_substruc_dict() (in module matador.plugins.voronoi_interface.voronoi_similarity) set_unique_subgraphs() (matador.crystal.network.CrystalGraph method) Settings (class in matador.config.settings) shift_to_exclude_gamma() (in module matador.utils.cell_utils) shift_to_include_gamma() (in module matador.utils.cell_utils) shifts_exp (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] Site (class in matador.crystal.crystal_site) site_occupancies (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) softest_mode_freq (matador.orm.spectral.dispersion.VibrationalDispersion property) (matador.orm.spectral.VibrationalDispersion property) source (matador.orm.DataContainer property) (matador.orm.orm.DataContainer property) (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.VibrationalDispersion attribute) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.VibrationalDispersion attribute) space_group (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property)

space_group_tex (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) species (matador.crystal.crystal_site.Site property) (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] Spectral (class in matador.orm.spectral) (class in matador.orm.spectral.spectral) spin_band_gap (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion property) spin_band_gap_path_inds (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion property) spin_fermi_energy (matador.orm.spectral.dispersion.ElectronicDispersion attribute) (matador.orm.spectral.dispersion.ElectronicDispersion property) (matador.orm.spectral.ElectronicDispersion attribute) (matador.orm.spectral.ElectronicDispersion property) (matador.orm.spectral.Spectral property) (matador.orm.spectral.spectral.Spectral property) standardize_doc_cell() (in module matador.utils.cell_utils) standardized() (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) starting_stoichiometry (matador.battery.electrode.VoltageProfile attribute) (matador.battery.VoltageProfile attribute) steps (matador.workflows.Workflow attribute) (matador.workflows.workflows.Workflow attribute) stoichiometry (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) structures (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] structures_exp (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] success (matador.workflows.castep.elastic.CastepElasticWorkflow attribute) (matador.workflows.castep.magres.CastepMagresWorkflow attribute) (matador.workflows.castep.phonons.CastepPhononWorkflow attribute) (matador.workflows.castep.spectral.CastepSpectralWorkflow attribute) (matador.workflows.Workflow attribute) (matador.workflows.workflows.Workflow attribute) (matador.workflows.workflows.WorkflowStep attribute) (matador.workflows.WorkflowStep attribute) supercell() (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method) switch_coords() (in module matador.utils.cell_utils)

U

unique_sites (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property) UnitCell (class in matador.crystal.crystal) update() (matador.crystal.Crystal method) (matador.crystal.crystal.Crystal method)

update_castep_param_list() (in module matador.utils.castep_help_utils) usp2dict() (in module matador.scrapers) (in module matador.scrapers.castep_scrapers)

V

valence (matador.battery.Electrode attribute) (matador.battery.electrode.Electrode attribute) valence_data (matador.battery.Electrode attribute) (matador.battery.electrode.Electrode attribute) vdos_function (matador.orm.spectral.dos.VibrationalDOS property) (matador.orm.spectral.VibrationalDOS property) verify_calculation_parameters() (matador.calculators.calculator.Calculator static method) (matador.calculators.castep.CastepCalculator static method) (matador.calculators.CastepCalculator static method) verify_simulation_cell() (matador.calculators.calculator.Calculator static method) (matador.calculators.castep.CastepCalculator static method) (matador.calculators.CastepCalculator static method) vertices2line() (in module matador.utils.hull_utils) vertices2plane() (in module matador.utils.hull_utils) vibrational_free_energy() (matador.orm.spectral.dos.VibrationalDOS method) (matador.orm.spectral.VibrationalDOS method) vibrational_free_energy_from_dos() (matador.orm.spectral.dos.VibrationalDOS method) (matador.orm.spectral.VibrationalDOS method)

VibrationalDispersion (class in matador.orm.spectral) (class in matador.orm.spectral.dispersion) VibrationalDOS (class in matador.orm.spectral) (class in matador.orm.spectral.dos) viz() (in module matador.utils.viz_utils) viz_site() (in module matador.plugins.voronoi_interface.voronoi_similarity) voltage (matador.battery.electrode.VoltageProfile attribute) (matador.battery.VoltageProfile attribute) voltage_summary() (matador.battery.electrode.VoltageProfile method) (matador.battery.VoltageProfile method) VoltageProfile (class in matador.battery) (class in matador.battery.electrode) volume (matador.crystal.crystal.UnitCell property) volume_rescale (matador.workflows.castep.elastic.CastepElasticWorkflow attribute) voronoi_substructure (matador.crystal.Crystal property) (matador.crystal.crystal.Crystal property)

W

WalltimeError warn_tolerance (matador.magres.MagresReferencer attribute), [1] (matador.magres.referencer.MagresReferencer attribute), [1] Workflow (class in matador.workflows) (class in matador.workflows.workflows)

WorkflowStep (class in matador.workflows) (class in matador.workflows.workflows) wrap_frac_coords() (in module matador.utils.cell_utils)

X

XYvsZPlot (class in matador.plotting.plotting)

Y

y_scale (matador.plotting.plotting.XYvsZPlot property)

Z

zpe (matador.orm.spectral.dos.VibrationalDOS property) (matador.orm.spectral.VibrationalDOS property)