Index

_

__call__() (jarvis.analysis.interface.zur.ZSLGenerator method) __getitem__() (jarvis.core.graphs.StructureDataset method) __len__() (jarvis.core.graphs.StructureDataset method) __repr__() (jarvis.analysis.defects.vacancy.Vacancy method) (jarvis.core.atoms.Atoms method) (jarvis.core.composition.Composition method) (jarvis.core.graphs.Graph method) (jarvis.core.kpoints.Kpoints3D method) (jarvis.io.lammps.inputs.LammpsData method) (jarvis.io.vasp.inputs.Incar method) (jarvis.io.vasp.inputs.IndividualPotcarData method) (jarvis.io.vasp.inputs.Poscar method) (jarvis.io.vasp.inputs.Potcar method)

__version__ (in module jarvis) _calculate_lll() (jarvis.core.lattice.Lattice method) _get_attribute_lookup() (jarvis.core.graphs.StructureDataset static method)

A

a (jarvis.core.lattice.Lattice property) abc (jarvis.core.lattice.Lattice property) abs_cap() (in module jarvis.core.lattice) add_atoms() (in module jarvis.core.atoms) add_ldau_incar() (in module jarvis.io.vasp.inputs) add_site() (jarvis.core.atoms.Atoms method) adjacency_matrix (jarvis.core.graphs.Graph property) all_band_energies (jarvis.io.vasp.outputs.Outcar property) all_energies (jarvis.io.vasp.outputs.Vasprun property) all_forces (jarvis.io.vasp.outputs.Vasprun property) all_input_parameters (jarvis.io.vasp.outputs.Vasprun property) all_lda_calcs() (jarvis.tasks.vasp.vasp.JobFactory method) all_optb88vdw_calcs() (jarvis.tasks.vasp.vasp.JobFactory method) all_pbe_calcs() (jarvis.tasks.vasp.vasp.JobFactory method) all_props_eam_alloy() (jarvis.tasks.lammps.lammps.JobFactory method) all_scan_calcs() (jarvis.tasks.vasp.vasp.JobFactory method) all_stresses (jarvis.io.vasp.outputs.Vasprun property) all_structures (jarvis.io.vasp.outputs.Vasprun property) alpha (jarvis.core.lattice.Lattice property) amu_gm (in module jarvis.core.atoms) analyze_log() (in module jarvis.io.lammps.outputs) ang_cm (in module jarvis.core.atoms) ang_dist() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) ang_dist_first() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) ang_dist_second() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) angles (jarvis.core.lattice.Lattice property) Angs_to_Bohr (in module jarvis.io.boltztrap.inputs)

animation() (jarvis.io.phonopy.inputs.PhonopyInputs method) Api (class in jarvis.db.restapi) apply_strain() (jarvis.core.atoms.Atoms method) apply_symmetry_operations() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method) array_to_string() (in module jarvis.core.utils) ase_converter() (jarvis.core.atoms.Atoms method) ase_to_atoms() (in module jarvis.core.atoms) atom_dgl_multigraph() (jarvis.core.graphs.Graph static method) atomic_cell_params() (jarvis.io.qe.inputs.QEinfile method) atomic_fraction (jarvis.core.composition.Composition property) atomic_fraction_array (jarvis.core.composition.Composition property) atomic_mass (jarvis.core.specie.Specie property) atomic_numbers (jarvis.core.atoms.Atoms property) atomic_numbers_to_symbols() (in module jarvis.core.specie) atomic_pos() (jarvis.io.qe.inputs.QEinfile method) atomic_rad (jarvis.core.specie.Specie property) atomic_species_string() (jarvis.io.qe.inputs.QEinfile method) Atoms (class in jarvis.core.atoms) atoms (in module jarvis.tasks.qe.converg) atoms_to_lammps() (jarvis.io.lammps.inputs.LammpsData method) atomwise_angle_and_radial_distribution() (jarvis.core.atoms.Atoms method) atomwise_angle_dist() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) atomwise_radial_dist() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) augment_image() (jarvis.core.image.Image static method) AUTOA (in module jarvis.io.vasp.outputs) automatic_length_mesh() (jarvis.core.kpoints.Kpoints3D method) average_modulus (jarvis.analysis.elastic.tensor.ElasticTensor property) avg_absorption_coefficient (jarvis.io.vasp.outputs.Vasprun property)

B

b (jarvis.core.lattice.Lattice property) band_eigvals() (in module jarvis.io.wien2k.outputs) band_structure() (jarvis.tasks.vasp.vasp.JobFactory method) band_structure_eigs() (jarvis.io.wannier.outputs.WannierHam method) bandgap (jarvis.io.vasp.outputs.Outcar property) bandgap_occupation_tol() (jarvis.io.vasp.outputs.Vasprun method) bandstruct_eigvals() (jarvis.io.qe.outputs.DataFileSchema method) bandstructure_plot() (in module jarvis.io.phonopy.outputs) basic_data() (in module jarvis.db.lammps_to_xml) BASIC_FEATURES (in module jarvis.core.specie)

bcc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) bctet1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) bctet2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) beta (jarvis.core.lattice.Lattice property) binary_class_dat() (in module jarvis.ai.pkgs.utils) black_and_white() (jarvis.core.image.Image method) bohr_to_ang (in module jarvis.io.qe.outputs) BoltzTrapOutput (class in jarvis.io.boltztrap.outputs) bond_angle() (in module jarvis.core.utils) build_undirected_edgedata() (in module jarvis.core.graphs) build_xanes_poscar() (in module jarvis.core.atoms)

C

c (jarvis.core.lattice.Lattice property) calc_structure_data() (in module jarvis.analysis.structure.neighbors) calc_Tc() (in module jarvis.tasks.qe.super) calculate_eigenvalues() (jarvis.io.qe.outputs.ProjHamXml method) calculate_SQ() (jarvis.analysis.solarefficiency.solar.SolarEfficiency method) canonize_edge() (in module jarvis.core.graphs) cart_coords() (jarvis.core.lattice.Lattice method) catenate_potcar_files() (jarvis.io.vasp.inputs.Potcar method) cauchy_pressure (jarvis.analysis.elastic.tensor.ElasticTensor property) cder_data (jarvis.io.vasp.outputs.Waveder property) center() (jarvis.core.atoms.Atoms method) center_around_origin() (jarvis.core.atoms.Atoms method) CFID (class in jarvis.ai.descriptors.cfid) cgcnn_feature_json (in module jarvis.core.specie) check_array() (in module jarvis.analysis.structure.neighbors) check_duplicate_coords() (in module jarvis.analysis.structure.spacegroup) (in module jarvis.core.utils) check_frac() (jarvis.io.qe.inputs.QEinfile method) check_hermitian() (jarvis.io.qiskit.inputs.HermitianSolver method) check_match() (in module jarvis.core.utils) check_polar (jarvis.core.atoms.Atoms property) check_url_exists() (in module jarvis.core.utils) checkIndex() (jarvis.io.vasp.outputs.Wavecar method) chem_data (in module jarvis.core.specie) chem_data_magpie (in module jarvis.core.specie) chern_number_simple() (jarvis.io.wannier.outputs.WannierHam method) chg_set() (jarvis.io.vasp.outputs.Chgcar method) Chgcar (class in jarvis.io.vasp.outputs) chrg_data (in module jarvis.core.specie) chunks() (in module jarvis.core.utils) circuit1() (jarvis.core.circuits.QuantumCircuitLibrary method) circuit2() (jarvis.core.circuits.QuantumCircuitLibrary method) circuit3() (jarvis.core.circuits.QuantumCircuitLibrary method) circuit4() (jarvis.core.circuits.QuantumCircuitLibrary method)

circuit5() (jarvis.core.circuits.QuantumCircuitLibrary method) circuit6() (jarvis.core.circuits.QuantumCircuitLibrary method) circuit7() (jarvis.core.circuits.QuantumCircuitLibrary method) classification() (in module jarvis.ai.pkgs.lgbm.classification) (in module jarvis.ai.pkgs.sklearn.classification) classification_regression_params() (in module jarvis.ai.pkgs.sklearn.hyper_params) classify_roc_ml() (in module jarvis.ai.pkgs.sklearn.classification) collate() (jarvis.core.graphs.StructureDataset static method) collate_line_graph() (jarvis.core.graphs.StructureDataset static method) compare_atoms() (in module jarvis.core.atoms) compare_dft_wann() (jarvis.io.wannier.outputs.WannierHam method) compliance_tensor (jarvis.analysis.elastic.tensor.ElasticTensor property) Composition (class in jarvis.core.composition) composition (jarvis.core.atoms.Atoms property) compute_bond_cosines() (in module jarvis.core.graphs) constant_current() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method) constant_height() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method) conventional_standard_structure (jarvis.analysis.structure.spacegroup.Spacegroup3D property) converg_cutoff() (in module jarvis.tasks.qe.converg) converg_encut() (jarvis.tasks.vasp.vasp.JobFactory method) converg_kpoint() (jarvis.tasks.vasp.vasp.JobFactory method) converg_kpoints() (in module jarvis.tasks.qe.converg) converged (jarvis.io.vasp.outputs.Outcar property) (jarvis.io.vasp.outputs.Vasprun property) converged_electronic (jarvis.io.vasp.outputs.Vasprun property) converged_ionic (jarvis.io.vasp.outputs.Vasprun property) cos_formula() (in module jarvis.core.utils) coulomb_matrix() (in module jarvis.ai.descriptors.coulomb) count_orbs() (jarvis.io.qe.outputs.ProjHamXml method) crop_from_center() (jarvis.core.image.Image static method) crop_square() (in module jarvis.core.atoms) (jarvis.core.image.Image method) crystal_system (jarvis.analysis.structure.spacegroup.Spacegroup3D property) cubic() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) (jarvis.core.lattice.Lattice static method)

D

dat (in module jarvis.tasks.qe.master_super) data() (in module jarvis.db.figshare) DataFileSchema (class in jarvis.io.qe.outputs) debye_temperature() (jarvis.analysis.elastic.tensor.ElasticTensor method) (jarvis.analysis.phonon.dos.PhononDos method) decide_projection() (jarvis.io.qe.outputs.ProjHamXml method) decompose_Hamiltonian() (in module jarvis.io.qiskit.inputs) decorate_T_F() (in module jarvis.io.calphad.write_decorated_poscar) default_param_dist (in module jarvis.ai.pkgs.lgbm.regression) delete_all_blobs() (jarvis.db.restapi.Api method) delete_all_records() (jarvis.db.restapi.Api method) delete_blob() (jarvis.db.restapi.Api method) delete_chunks() (jarvis.db.restapi.Api method)

delete_file_by_hash_id() (jarvis.db.restapi.Api method) density (jarvis.core.atoms.Atoms property) dfpt() (jarvis.tasks.vasp.vasp.JobFactory method) dfpt_data (jarvis.io.vasp.outputs.Vasprun property) dictionary_to_string() (jarvis.io.qe.inputs.QEinfile method) dielectric_loptics (jarvis.io.vasp.outputs.Vasprun property) digitize_array() (in module jarvis.core.utils) dopinglevel_for_excessN() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method) dos() (jarvis.io.qe.outputs.DataFileSchema method) (jarvis.io.qe.outputs.ProjHamXml method) (jarvis.io.wannier.outputs.WannierHam method) dos_entry (in module jarvis.analysis.phonon.dos) download_blob() (jarvis.db.restapi.Api method) dumpjson() (in module jarvis.db.jsonutils)

E

e (in module jarvis.analysis.phonon.dos) efermi (jarvis.io.qe.outputs.DataFileSchema property) (jarvis.io.vasp.outputs.Outcar property) (jarvis.io.vasp.outputs.Vasprun property) efg() (jarvis.tasks.vasp.vasp.JobFactory method) efg_raw_tensor (jarvis.io.vasp.outputs.Outcar property) efg_tensor_diag() (jarvis.io.vasp.outputs.Outcar method) eigenvalues (jarvis.io.vasp.outputs.Vasprun property) el_chem_json (in module jarvis.core.specie) el_chem_json_file (in module jarvis.core.specie) el_chrg_json (in module jarvis.core.specie)

el_chrg_json_file (in module jarvis.core.specie) elastic() (jarvis.tasks.vasp.vasp.JobFactory method) elastic_general() (jarvis.tasks.lammps.templates.templates.GenericInputs method) elastic_props() (jarvis.io.vasp.outputs.Outcar method) ElasticTensor (class in jarvis.analysis.elastic.tensor) electronic_steps (jarvis.io.vasp.outputs.Oszicar property) element_property() (jarvis.core.specie.Specie method) elements (jarvis.io.vasp.outputs.Vasprun property) energy_above_hull() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method) energy_per_atom (jarvis.io.qe.outputs.DataFileSchema property) ext_gcd() (in module jarvis.core.utils)

F

fast_norm() (in module jarvis.analysis.interface.zur) fcc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) feat_names() (in module jarvis.ai.descriptors.cfid) fermi_surf_2d() (jarvis.io.wannier.outputs.WannierHam method) fermi_velocities (jarvis.io.vasp.outputs.Vasprun property) final_energy (jarvis.io.qe.outputs.DataFileSchema property) (jarvis.io.vasp.outputs.Vasprun property) final_energy_breakdown (jarvis.io.qe.outputs.DataFileSchema property) final_structure (jarvis.io.qe.outputs.DataFileSchema property) find_all_matches() (jarvis.core.lattice.Lattice method) find_ldau_magmom() (in module jarvis.io.vasp.inputs) find_matches() (jarvis.core.lattice.Lattice method) find_nodes() (jarvis.io.wannier.outputs.WannierHam method) fix_pbc() (in module jarvis.core.atoms) forces (jarvis.io.qe.outputs.DataFileSchema property) form_enp() (in module jarvis.analysis.thermodynamics.energetics) formula (jarvis.core.composition.Composition property) formula_hull() (in module jarvis.analysis.thermodynamics.energetics) forward() (jarvis.core.graphs.Standardize method) fourier_transform2D() (jarvis.core.image.Image method) frac_coords() (jarvis.core.lattice.Lattice method) freq_dielectric_tensor() (jarvis.io.vasp.outputs.Outcar method) from_atoms() (jarvis.core.graphs.Graph static method) (jarvis.io.vasp.inputs.Potcar static method) from_cif() (jarvis.core.atoms.Atoms static method) from_dict() (jarvis.analysis.defects.surface.Surface class method) (jarvis.analysis.defects.vacancy.Vacancy class method) (jarvis.core.atoms.Atoms class method) (jarvis.core.composition.Composition class method) (jarvis.core.graphs.Graph class method) (jarvis.core.kpoints.Kpoints3D class method) (jarvis.core.lattice.Lattice class method) (jarvis.io.boltztrap.outputs.BoltzTrapOutput class method) (jarvis.io.lammps.inputs.LammpsData class method) (jarvis.io.lammps.inputs.LammpsInput class method) (jarvis.io.qe.outputs.QEout class method) (jarvis.io.vasp.inputs.Incar class method) (jarvis.io.vasp.inputs.Poscar class method) (jarvis.io.vasp.inputs.Potcar class method) (jarvis.io.vasp.outputs.Chgcar class method) (jarvis.io.vasp.outputs.Oszicar class method) (jarvis.io.vasp.outputs.Outcar class method) (jarvis.io.vasp.outputs.Vasprun class method) (jarvis.io.wannier.inputs.Wannier90win class method) (jarvis.io.wannier.outputs.WannierHam class method) (jarvis.io.wanniertools.inputs.WTin class method) (jarvis.tasks.lammps.lammps.LammpsJob class method) (jarvis.tasks.qe.super.SuperCond class method) (jarvis.tasks.qe.super_tetra.SuperCond class method) (jarvis.tasks.queue_jobs.Queue class method) (jarvis.tasks.vasp.vasp.JobFactory class method) (jarvis.tasks.vasp.vasp.VaspJob class method)

from_file() (jarvis.core.image.Image static method) (jarvis.io.vasp.inputs.Incar static method) (jarvis.io.vasp.inputs.IndividualPotcarData method) (jarvis.io.vasp.inputs.Poscar static method) from_optimade() (jarvis.core.atoms.OptimadeAdaptor method) from_parameters() (jarvis.core.lattice.Lattice static method) from_pdb() (jarvis.core.atoms.Atoms static method) from_pdb_old() (jarvis.core.atoms.Atoms static method) from_poscar() (jarvis.core.atoms.Atoms class method) from_string() (jarvis.core.composition.Composition static method) (jarvis.io.vasp.inputs.Incar static method) (jarvis.io.vasp.inputs.IndividualPotcarData method) (jarvis.io.vasp.inputs.Poscar static method) from_xyz() (jarvis.core.atoms.Atoms class method) functional (jarvis.io.qe.outputs.DataFileSchema property)

G

gamma (jarvis.core.lattice.Lattice property) gaussian() (in module jarvis.core.utils) gaussian_filter() (jarvis.core.image.Image method) GaussianProcesses() (in module jarvis.ai.uncertainty.gaussian_process_uncertainty) gcd() (in module jarvis.core.utils) gen_sl_transform_matricies() (in module jarvis.analysis.interface.zur) generate_all_files() (jarvis.io.phonopy.inputs.PhonopyInputs method) generate_defect() (in module jarvis.analysis.defects.substitutions) generate_defects() (jarvis.analysis.defects.vacancy.Vacancy method) generate_kgrid() (in module jarvis.core.kpoints) generate_kpath() (in module jarvis.core.kpoints) generate_random_defects() (in module jarvis.analysis.defects.vacancy) generate_sl_transformation_sets() (jarvis.analysis.interface.zur.ZSLGenerator method) generate_supercell() (jarvis.io.wannier.outputs.WannierHam method) GenericIncars (class in jarvis.tasks.vasp.vasp) GenericInputs (class in jarvis.io.qe.inputs) (class in jarvis.tasks.lammps.templates.templates) geometry_optimization() (jarvis.io.qe.inputs.GenericInputs method) get_2d_lattice() (in module jarvis.core.lattice) get_all_blobs() (jarvis.db.restapi.Api method) get_all_distributions (jarvis.analysis.structure.neighbors.NeighborsAnalysis property) get_all_neighbors() (jarvis.core.atoms.Atoms method) get_all_template_ids() (jarvis.db.restapi.Api method) get_all_xmls() (jarvis.db.restapi.Api method) get_angle() (in module jarvis.core.utils) get_atom_resolved_dos() (jarvis.io.vasp.outputs.Vasprun method) get_band_enegies() (jarvis.io.qe.outputs.QEout method) get_bandstruct() (in module jarvis.io.qiskit.inputs) get_bandstructure() (jarvis.io.vasp.outputs.Vasprun method) get_bandstructure_plot() (jarvis.io.wannier.outputs.WannierHam method) get_blob_angles() (jarvis.core.image.Image static method) get_center_of_mass() (jarvis.core.atoms.Atoms method) get_chem_only_descriptors() (in module jarvis.ai.descriptors.cfid) get_chem_pot() (in module jarvis.io.lammps.outputs) get_chern_number() (jarvis.io.wanniertools.outputs.WTOut method) get_chgdescrp_arr (jarvis.core.specie.Specie property) get_comp_descp() (jarvis.ai.descriptors.cfid.CFID method) get_conventional_atoms (jarvis.core.atoms.Atoms property) get_counts() (in module jarvis.core.utils) get_crystal() (jarvis.io.qe.outputs.ProjHamXml method) get_data_by_hash_id() (jarvis.db.restapi.Api method) get_data_by_template_id() (jarvis.db.restapi.Api method) get_db_info() (in module jarvis.db.figshare) get_ddf() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) get_descrp_arr (jarvis.core.specie.Specie property) get_descrp_arr_name() (in module jarvis.core.specie) get_dft_electron_dos() (jarvis.db.webpages.Webpage method) get_dft_mbj_dielectric_function() (jarvis.db.webpages.Webpage method) get_dft_phonon_dos() (jarvis.db.webpages.Webpage method) get_dft_semilocal_dielectric_function() (jarvis.db.webpages.Webpage method) get_digitized_feats_hot_encoded() (in module jarvis.core.specie) get_dir_gap (jarvis.io.vasp.outputs.Vasprun property) get_dist_cutoffs() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) get_dos() (in module jarvis.io.qiskit.inputs) get_efermi() (jarvis.io.qe.outputs.QEout method) get_effective_2d_slab() (jarvis.core.atoms.VacuumPadding method) get_effective_molecule() (jarvis.core.atoms.VacuumPadding method) get_ehull_all() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method) get_eigvals() (in module jarvis.io.tequila.inputs) get_element_fraction_desc() (in module jarvis.ai.descriptors.elemental) get_energy_nexus() (in module jarvis.tasks.nexus.qmc) get_equiv_transformations() (jarvis.analysis.interface.zur.ZSLGenerator method) get_factors() (in module jarvis.analysis.interface.zur) (in module jarvis.core.utils) get_feats_hot_encoded() (in module jarvis.core.specie) get_ff_eneleast() (in module jarvis.db.figshare) get_global_workspace_id() (jarvis.db.restapi.Api method) get_hetero() (in module jarvis.analysis.interface.zur)

get_hetero_type() (in module jarvis.analysis.interface.zur) get_hk_tb() (in module jarvis.db.figshare) get_ibz_kp() (jarvis.io.vasp.inputs.Kpoints method) (jarvis.io.wanniertools.inputs.WTin method) get_ind() (jarvis.io.wannier.outputs.WannierHam method) get_indir_gap (jarvis.io.vasp.outputs.Vasprun property) get_interpolated_data() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method) get_interpolated_values() (jarvis.core.spectrum.Spectrum method) get_jid_data() (in module jarvis.db.figshare) (in module jarvis.tasks.qe.master_super) get_jvid() (in module jarvis.db.lammps_to_xml) get_lgbm() (in module jarvis.ai.pkgs.lgbm.regression) get_lll_reduced_lattice() (jarvis.core.lattice.Lattice method) get_lll_reduced_structure() (jarvis.core.atoms.Atoms method) get_mag_ions() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method) get_mesh_kp() (jarvis.io.vasp.inputs.Kpoints method) get_minimum_configs() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method) get_ml_data() (in module jarvis.ai.pkgs.utils) get_neighbors_cutoffs() (jarvis.core.atoms.Atoms method) get_nelect() (in module jarvis.io.vasp.inputs) get_new_coord_for_xyz_sym() (in module jarvis.analysis.structure.spacegroup) (in module jarvis.core.utils) get_node_attributes() (in module jarvis.core.specie) get_optb88vdw_energy() (in module jarvis.analysis.thermodynamics.energetics) get_optimade_prototype() (jarvis.core.atoms.OptimadeAdaptor method) get_optimade_species() (jarvis.core.atoms.OptimadeAdaptor method) get_orbital_derivative_between_states() (jarvis.io.vasp.outputs.Waveder method) get_orbitals() (in module jarvis.io.wannier.outputs) get_origin() (jarvis.core.atoms.Atoms method) get_peak_indices() (jarvis.core.spectrum.Spectrum method) get_phonon_hr() (in module jarvis.io.phonopy.fcmat2hr) get_phonon_tb() (in module jarvis.io.phonopy.outputs) get_plot() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method) get_points_in_sphere() (jarvis.core.lattice.Lattice method) get_porosity() (in module jarvis.io.zeopp.inputs) get_primitive_atoms (jarvis.core.atoms.Atoms property) get_projectors_for_formula() (in module jarvis.io.wannier.outputs) get_pseudo_dft_dict() (in module jarvis.io.nexus.inputs) get_pseudo_qmc_dict() (in module jarvis.io.nexus.inputs) get_psp() (jarvis.io.qe.inputs.QEinfile method) get_rdf() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) get_request_data() (in module jarvis.db.figshare) get_selective_dyn_decorated_atoms() (in module jarvis.io.calphad.write_decorated_poscar) get_spacegroup (jarvis.core.atoms.Atoms property) get_spdf_dos() (jarvis.io.vasp.outputs.Vasprun method) get_specie_data() (in module jarvis.core.specie) get_stm_2d_dataset() (in module jarvis.db.figshare) get_string() (jarvis.core.atoms.Atoms method) get_structure_data() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) get_supercell_dims() (in module jarvis.core.atoms) get_surface_area() (in module jarvis.io.zeopp.inputs) get_tight_binding() (jarvis.io.qe.outputs.ProjHamXml method) get_total_energy() (jarvis.io.qe.outputs.QEout method) get_twod_defect_energy() (in module jarvis.analysis.thermodynamics.energetics) get_unary_qe_tb_energy() (in module jarvis.analysis.thermodynamics.energetics) get_unique_families() (jarvis.analysis.diffraction.xrd.XRD method) get_unique_magnetic_structures() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method) get_wann_electron() (in module jarvis.db.figshare) get_wann_phonon() (in module jarvis.db.figshare) get_wien_kpoints() (in module jarvis.io.wien2k.inputs) get_wyckoff_position_operators() (in module jarvis.analysis.structure.spacegroup) get_xyz_string (jarvis.core.atoms.Atoms property) get_z2_index() (jarvis.io.wanniertools.outputs.WTOut method) get_Zeff() (in module jarvis.io.nexus.inputs) give_wannier_centers() (jarvis.io.wannier.outputs.Wannier90wout method) give_wannier_eigs() (jarvis.io.wannier.outputs.Wannier90eig method) Graph (class in jarvis.core.graphs) gvectors() (jarvis.io.vasp.outputs.Wavecar method)

H

hartree_to_ev (in module jarvis.io.qe.outputs) hbar (in module jarvis.analysis.phonon.dos) head_node() (jarvis.tasks.queue_jobs.Queue method) heat_capacity() (jarvis.analysis.phonon.dos.PhononDos method) HermitianSolver (class in jarvis.io.qiskit.inputs) hex() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)

hexagonal() (jarvis.core.lattice.Lattice static method) high_kpath() (jarvis.core.kpoints.Kpoints3D method) high_symm_path() (jarvis.core.kpoints.Kpoints3D method) HighSymmetryKpoint3DFactory (class in jarvis.core.kpoints) hse06() (jarvis.tasks.vasp.vasp.GenericIncars method) HSQDTM (in module jarvis.io.vasp.outputs)

I

icm_to_eV (in module jarvis.analysis.phonon.dos) icm_to_thz (in module jarvis.analysis.phonon.dos) Image (class in jarvis.core.image) Incar (class in jarvis.io.vasp.inputs) indir_gap (jarvis.io.qe.outputs.DataFileSchema property) IndividualPotcarData (class in jarvis.io.vasp.inputs) info_z (in module jarvis.core.specie) initial_structure (jarvis.io.qe.outputs.DataFileSchema property) interpolated_points() (jarvis.core.kpoints.Kpoints3D method) inv_lattice() (jarvis.core.lattice.Lattice method) inv_matrix (jarvis.core.lattice.Lattice property) ionic_steps (jarvis.io.vasp.outputs.Oszicar property) ir_intensity() (in module jarvis.analysis.phonon.ir)

ir_intensity_phonopy() (in module jarvis.analysis.phonon.ir) is_brittle (jarvis.analysis.elastic.tensor.ElasticTensor property) is_ductile (jarvis.analysis.elastic.tensor.ElasticTensor property) is_same_vectors() (jarvis.analysis.interface.zur.ZSLGenerator method) is_spin_orbit (jarvis.io.qe.outputs.DataFileSchema property) (jarvis.io.vasp.outputs.Vasprun property) is_spin_orbit() (jarvis.io.vasp.outputs.Chgcar method) is_spin_polarized (jarvis.io.qe.outputs.DataFileSchema property) (jarvis.io.vasp.outputs.Vasprun property) is_spin_polarized() (jarvis.io.vasp.outputs.Chgcar method) isclose() (jarvis.analysis.topological.spillage.Spillage method) isfloat() (in module jarvis.analysis.thermodynamics.energetics) isSocWfc() (jarvis.io.vasp.outputs.Wavecar method)

J

jarvis module jarvis.ai module jarvis.ai.descriptors module jarvis.ai.descriptors.cfid module jarvis.ai.descriptors.coulomb module jarvis.ai.descriptors.elemental module jarvis.ai.gcn module jarvis.ai.pkgs module jarvis.ai.pkgs.lgbm module jarvis.ai.pkgs.lgbm.classification module jarvis.ai.pkgs.lgbm.regression module jarvis.ai.pkgs.sklearn module jarvis.ai.pkgs.sklearn.classification module jarvis.ai.pkgs.sklearn.hyper_params module jarvis.ai.pkgs.sklearn.regression module jarvis.ai.pkgs.utils module jarvis.ai.uncertainty module jarvis.ai.uncertainty.gaussian_process_uncertainty module jarvis.ai.uncertainty.lgbm_quantile_uncertainty module jarvis.analysis module jarvis.analysis.darkmatter module jarvis.analysis.darkmatter.metrics module jarvis.analysis.defects module jarvis.analysis.defects.substitutions module jarvis.analysis.defects.surface module jarvis.analysis.defects.vacancy module jarvis.analysis.diffraction module jarvis.analysis.diffraction.xrd module jarvis.analysis.elastic module jarvis.analysis.elastic.tensor module jarvis.analysis.interface module jarvis.analysis.interface.zur module jarvis.analysis.magnetism module jarvis.analysis.magnetism.magmom_setup module jarvis.analysis.periodic module jarvis.analysis.periodic.ptable module jarvis.analysis.phonon module jarvis.analysis.phonon.dos module jarvis.analysis.phonon.force_constants module jarvis.analysis.phonon.ir module jarvis.analysis.solarefficiency module jarvis.analysis.solarefficiency.solar module jarvis.analysis.stem module jarvis.analysis.stem.convolution_apprx module jarvis.analysis.stm module jarvis.analysis.stm.tersoff_hamann module jarvis.analysis.structure module jarvis.analysis.structure.neighbors module jarvis.analysis.structure.spacegroup module jarvis.analysis.thermodynamics module jarvis.analysis.thermodynamics.energetics module jarvis.analysis.topological module jarvis.analysis.topological.spillage module jarvis.core module jarvis.core.atoms module jarvis.core.circuits module jarvis.core.composition module jarvis.core.graphs module jarvis.core.image module jarvis.core.kpoints module jarvis.core.lattice module jarvis.core.specie module jarvis.core.spectrum module jarvis.core.utils module jarvis.db module jarvis.db.figshare module jarvis.db.jsonutils module jarvis.db.lammps_to_xml module

jarvis.db.qe_to_xml module jarvis.db.restapi module jarvis.db.webpages module jarvis.io module jarvis.io.boltztrap module jarvis.io.boltztrap.inputs module jarvis.io.boltztrap.outputs module jarvis.io.calphad module jarvis.io.calphad.write_decorated_poscar module jarvis.io.lammps module jarvis.io.lammps.inputs module jarvis.io.lammps.outputs module jarvis.io.nexus module jarvis.io.nexus.inputs module jarvis.io.nexus.outputs module jarvis.io.pennylane module jarvis.io.pennylane.inputs module jarvis.io.phonopy module jarvis.io.phonopy.fcmat2hr module jarvis.io.phonopy.inputs module jarvis.io.phonopy.outputs module jarvis.io.prismatic module jarvis.io.prismatic.inputs module jarvis.io.qe module jarvis.io.qe.inputs module jarvis.io.qe.outputs module jarvis.io.qiskit module jarvis.io.qiskit.inputs module jarvis.io.tequila module jarvis.io.tequila.inputs module jarvis.io.vasp module jarvis.io.vasp.inputs module jarvis.io.vasp.outputs module jarvis.io.wannier module jarvis.io.wannier.inputs module jarvis.io.wannier.outputs module jarvis.io.wanniertools module jarvis.io.wanniertools.inputs module jarvis.io.wanniertools.outputs module jarvis.io.wien2k module jarvis.io.wien2k.inputs module jarvis.io.wien2k.outputs module jarvis.io.zeopp module jarvis.io.zeopp.inputs module jarvis.tasks module jarvis.tasks.boltztrap module jarvis.tasks.boltztrap.run module jarvis.tasks.lammps module jarvis.tasks.lammps.lammps module jarvis.tasks.lammps.templates module jarvis.tasks.lammps.templates.templates module jarvis.tasks.nexus module jarvis.tasks.nexus.qmc module jarvis.tasks.phonopy module jarvis.tasks.phonopy.run module jarvis.tasks.qe module jarvis.tasks.qe.converg module jarvis.tasks.qe.master_super module jarvis.tasks.qe.qe module jarvis.tasks.qe.super module jarvis.tasks.qe.super_tetra module jarvis.tasks.queue_jobs module jarvis.tasks.vasp module jarvis.tasks.vasp.vasp module jid (in module jarvis.tasks.nexus.qmc) jid_hull() (in module jarvis.analysis.thermodynamics.energetics) jids (in module jarvis.tasks.qe.master_super), [1] job_done (jarvis.io.qe.outputs.QEout property) JobFactory (class in jarvis.tasks.lammps.lammps) (class in jarvis.tasks.vasp.vasp)

K

kB (in module jarvis.analysis.phonon.dos) keys (in module jarvis.core.specie) kpath() (jarvis.core.kpoints.Kpoints3D method) Kpoints (class in jarvis.io.vasp.inputs)

kpoints (jarvis.io.vasp.outputs.Vasprun property) Kpoints3D (class in jarvis.core.kpoints) kpoints_per_atom() (jarvis.core.kpoints.Kpoints3D method) kpoints_to_string() (jarvis.io.qe.inputs.QEinfile method) kpts (jarvis.core.kpoints.Kpoints3D property)

L

labels (jarvis.core.kpoints.Kpoints3D property) lammps_to_atoms() (jarvis.io.lammps.inputs.LammpsData method) LammpsData (class in jarvis.io.lammps.inputs) LammpsInput (class in jarvis.io.lammps.inputs) LammpsJob (class in jarvis.tasks.lammps.lammps) lat_angles() (jarvis.core.lattice.Lattice method) lat_lengths() (jarvis.core.lattice.Lattice method) Lattice (class in jarvis.core.lattice) lattice() (jarvis.core.lattice.Lattice method) lattice_coords_transformer() (in module jarvis.core.lattice)

lattice_points_in_supercell() (jarvis.core.atoms.Atoms method) lattice_system (jarvis.analysis.structure.spacegroup.Spacegroup3D property) lda() (jarvis.tasks.vasp.vasp.GenericIncars method) list_keys() (jarvis.db.webpages.Webpage method) list_potcar_files() (jarvis.io.vasp.inputs.Potcar method) loadjson() (in module jarvis.db.jsonutils) Locpot (class in jarvis.io.vasp.outputs) long_velocity() (jarvis.analysis.elastic.tensor.ElasticTensor method) loptics() (jarvis.tasks.vasp.vasp.JobFactory method) lorentzian() (in module jarvis.core.utils) lorentzian2() (in module jarvis.core.utils)

M

magnetic_moment (jarvis.io.vasp.outputs.Oszicar property) MagneticOrdering (class in jarvis.analysis.magnetism.magmom_setup) magnetization (jarvis.io.qe.outputs.DataFileSchema property) magnetization() (jarvis.io.vasp.outputs.Outcar method) magorder() (jarvis.tasks.vasp.vasp.JobFactory method) make_interface() (in module jarvis.analysis.interface.zur) make_stm_from_prev_parchg() (in module jarvis.db.figshare) make_supercell() (jarvis.core.atoms.Atoms method) make_supercell_matrix() (jarvis.core.atoms.Atoms method) make_surface() (jarvis.analysis.defects.surface.Surface method) match_as_dict() (jarvis.analysis.interface.zur.ZSLGenerator method) matrix (jarvis.core.lattice.Lattice property) max_x (jarvis.core.spectrum.Spectrum property) mbj_loptics() (jarvis.tasks.vasp.vasp.JobFactory method) mcl() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) mclc1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) mclc2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) mclc3() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) mclc4() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) mclc5() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) mean_absolute_deviation() (in module jarvis.ai.pkgs.utils) melting_temperature_metals (jarvis.analysis.elastic.tensor.ElasticTensor property) mesh_bands() (jarvis.io.phonopy.inputs.PhonopyInputs method) mesh_dos() (jarvis.io.phonopy.inputs.PhonopyInputs method) mesh_irreps() (jarvis.io.phonopy.inputs.PhonopyInputs method) min_x (jarvis.core.spectrum.Spectrum property) mismatch_strts() (in module jarvis.analysis.interface.zur) modify_grid() (jarvis.io.vasp.outputs.Chgcar method) module jarvis jarvis.ai jarvis.ai.descriptors jarvis.ai.descriptors.cfid jarvis.ai.descriptors.coulomb jarvis.ai.descriptors.elemental jarvis.ai.gcn jarvis.ai.pkgs jarvis.ai.pkgs.lgbm jarvis.ai.pkgs.lgbm.classification jarvis.ai.pkgs.lgbm.regression jarvis.ai.pkgs.sklearn jarvis.ai.pkgs.sklearn.classification jarvis.ai.pkgs.sklearn.hyper_params jarvis.ai.pkgs.sklearn.regression jarvis.ai.pkgs.utils jarvis.ai.uncertainty jarvis.ai.uncertainty.gaussian_process_uncertainty jarvis.ai.uncertainty.lgbm_quantile_uncertainty jarvis.analysis jarvis.analysis.darkmatter jarvis.analysis.darkmatter.metrics jarvis.analysis.defects jarvis.analysis.defects.substitutions jarvis.analysis.defects.surface jarvis.analysis.defects.vacancy jarvis.analysis.diffraction jarvis.analysis.diffraction.xrd jarvis.analysis.elastic jarvis.analysis.elastic.tensor jarvis.analysis.interface jarvis.analysis.interface.zur jarvis.analysis.magnetism jarvis.analysis.magnetism.magmom_setup jarvis.analysis.periodic jarvis.analysis.periodic.ptable jarvis.analysis.phonon jarvis.analysis.phonon.dos jarvis.analysis.phonon.force_constants jarvis.analysis.phonon.ir jarvis.analysis.solarefficiency jarvis.analysis.solarefficiency.solar jarvis.analysis.stem jarvis.analysis.stem.convolution_apprx jarvis.analysis.stm jarvis.analysis.stm.tersoff_hamann jarvis.analysis.structure jarvis.analysis.structure.neighbors jarvis.analysis.structure.spacegroup jarvis.analysis.thermodynamics jarvis.analysis.thermodynamics.energetics jarvis.analysis.topological jarvis.analysis.topological.spillage jarvis.core jarvis.core.atoms jarvis.core.circuits jarvis.core.composition jarvis.core.graphs jarvis.core.image jarvis.core.kpoints jarvis.core.lattice jarvis.core.specie jarvis.core.spectrum jarvis.core.utils jarvis.db jarvis.db.figshare jarvis.db.jsonutils jarvis.db.lammps_to_xml jarvis.db.qe_to_xml jarvis.db.restapi jarvis.db.webpages jarvis.io jarvis.io.boltztrap jarvis.io.boltztrap.inputs jarvis.io.boltztrap.outputs jarvis.io.calphad jarvis.io.calphad.write_decorated_poscar jarvis.io.lammps jarvis.io.lammps.inputs jarvis.io.lammps.outputs jarvis.io.nexus jarvis.io.nexus.inputs jarvis.io.nexus.outputs jarvis.io.pennylane jarvis.io.pennylane.inputs jarvis.io.phonopy jarvis.io.phonopy.fcmat2hr jarvis.io.phonopy.inputs jarvis.io.phonopy.outputs jarvis.io.prismatic jarvis.io.prismatic.inputs jarvis.io.qe jarvis.io.qe.inputs jarvis.io.qe.outputs jarvis.io.qiskit jarvis.io.qiskit.inputs jarvis.io.tequila jarvis.io.tequila.inputs jarvis.io.vasp jarvis.io.vasp.inputs jarvis.io.vasp.outputs jarvis.io.wannier jarvis.io.wannier.inputs jarvis.io.wannier.outputs jarvis.io.wanniertools jarvis.io.wanniertools.inputs jarvis.io.wanniertools.outputs jarvis.io.wien2k jarvis.io.wien2k.inputs jarvis.io.wien2k.outputs jarvis.io.zeopp jarvis.io.zeopp.inputs jarvis.tasks jarvis.tasks.boltztrap jarvis.tasks.boltztrap.run jarvis.tasks.lammps jarvis.tasks.lammps.lammps jarvis.tasks.lammps.templates jarvis.tasks.lammps.templates.templates jarvis.tasks.nexus jarvis.tasks.nexus.qmc jarvis.tasks.phonopy jarvis.tasks.phonopy.run jarvis.tasks.qe jarvis.tasks.qe.converg jarvis.tasks.qe.master_super jarvis.tasks.qe.qe jarvis.tasks.qe.super jarvis.tasks.qe.super_tetra jarvis.tasks.queue_jobs jarvis.tasks.vasp jarvis.tasks.vasp.vasp

monoclinic() (jarvis.core.lattice.Lattice static method) mp_jv (in module jarvis.db.lammps_to_xml) my_data (in module jarvis.tasks.qe.master_super)

N

n_qubits() (jarvis.io.qiskit.inputs.HermitianSolver method) Na (in module jarvis.analysis.phonon.dos) nbands (jarvis.io.qe.outputs.DataFileSchema property) (jarvis.io.vasp.outputs.Outcar property) (jarvis.io.vasp.outputs.Vasprun property) (jarvis.io.vasp.outputs.Waveder property) nbor_list() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) nearest_neighbor_edges() (in module jarvis.core.graphs) nedos (jarvis.io.vasp.outputs.Outcar property) NeighborsAnalysis (class in jarvis.analysis.structure.neighbors) neigs() (jarvis.io.wannier.outputs.Wannier90eig method) nelec (jarvis.io.qe.outputs.DataFileSchema property) nelect (jarvis.io.vasp.outputs.Outcar property) (jarvis.io.vasp.outputs.Waveder property) nions (jarvis.io.vasp.outputs.Outcar property)

nk() (jarvis.io.wannier.outputs.Wannier90eig method) nkpoints (jarvis.io.vasp.outputs.Vasprun property) (jarvis.io.vasp.outputs.Waveder property) nkpts (jarvis.io.qe.outputs.DataFileSchema property) non_prime_kpoints() (in module jarvis.tasks.qe.master_super) (in module jarvis.tasks.qe.super) normalize_vecs() (in module jarvis.analysis.phonon.ir) nspecies (jarvis.core.composition.Composition property) nspins (jarvis.io.vasp.outputs.Vasprun property) num_atoms (jarvis.core.atoms.Atoms property) (jarvis.io.qe.outputs.DataFileSchema property) (jarvis.io.vasp.outputs.Vasprun property) num_edges (jarvis.core.graphs.Graph property) num_modes (jarvis.core.spectrum.Spectrum property) num_nodes (jarvis.core.graphs.Graph property) num_types (jarvis.io.vasp.outputs.Vasprun property)

O

operate_affine() (in module jarvis.analysis.structure.spacegroup) (in module jarvis.core.utils) optb88vdw() (jarvis.tasks.vasp.vasp.GenericIncars method) optimade_reduced_formula() (jarvis.core.atoms.OptimadeAdaptor method) OptimadeAdaptor (class in jarvis.core.atoms) optimize_geometry() (jarvis.tasks.vasp.vasp.JobFactory method) orc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) orcc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)

orcf1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) orcf2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) orcf3() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) orci() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) orth() (jarvis.analysis.topological.spillage.Spillage method) orthorhombic() (jarvis.core.lattice.Lattice static method) Oszicar (class in jarvis.io.vasp.outputs) Outcar (class in jarvis.io.vasp.outputs) overlap_so_spinpol() (jarvis.analysis.topological.spillage.Spillage method)

P

packing_fraction (jarvis.core.atoms.Atoms property) parameters (jarvis.core.lattice.Lattice property) parameters_dict() (in module jarvis.ai.pkgs.lgbm.regression) parse_chern_dat() (in module jarvis.io.wanniertools.outputs) parse_folder() (in module jarvis.io.lammps.outputs) parse_full_ff_folder() (in module jarvis.io.lammps.outputs) parse_lambda() (in module jarvis.tasks.qe.super) parse_log() (in module jarvis.io.lammps.outputs) parse_material_calculation_folder() (in module jarvis.db.qe_to_xml) (in module jarvis.io.lammps.outputs) parse_nodes_dat() (in module jarvis.io.wanniertools.outputs) parse_outputs() (jarvis.tasks.qe.qe.QEjob method) parse_potential_mod() (in module jarvis.io.lammps.outputs) parse_raman_dat() (in module jarvis.io.vasp.outputs) parse_wyckoff_csv() (in module jarvis.analysis.structure.spacegroup) parse_xyz_string() (in module jarvis.analysis.structure.spacegroup) (in module jarvis.core.utils) partial_dos_spdf (jarvis.io.vasp.outputs.Vasprun property) pbe() (jarvis.tasks.vasp.vasp.GenericIncars method) pbs() (jarvis.tasks.queue_jobs.Queue class method) peskin_schroeder_constant() (in module jarvis.analysis.darkmatter.metrics) pettifor_criteria (jarvis.analysis.elastic.tensor.ElasticTensor property) PhaseDiagram (class in jarvis.analysis.thermodynamics.energetics) phonon_data() (jarvis.io.vasp.outputs.Vasprun method) phonon_eigenvalues (jarvis.io.vasp.outputs.Outcar property) phonon_isotope_scattering() (jarvis.analysis.phonon.dos.PhononDos method)

PhononDos (class in jarvis.analysis.phonon.dos) phonons() (jarvis.tasks.lammps.lammps.JobFactory method) phonopy_converter() (jarvis.core.atoms.Atoms method) PhonopyInputs (class in jarvis.io.phonopy.inputs) piezoelectric_tensor (jarvis.io.vasp.outputs.Outcar property) plot() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method) plot2d2() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method) plot2d3() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method) plot3d3() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method) plot3d4() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method) plot_ptable_trend() (in module jarvis.analysis.periodic.ptable) pmg_to_atoms() (in module jarvis.core.atoms) point_group_symbol (jarvis.analysis.structure.spacegroup.Spacegroup3D property) poisson_ratio (jarvis.analysis.elastic.tensor.ElasticTensor property) Poscar (class in jarvis.io.vasp.inputs) Potcar (class in jarvis.io.vasp.inputs) prepare_dgl_batch() (in module jarvis.core.graphs) prepare_line_graph_batch() (in module jarvis.core.graphs) prepare_wien_input() (in module jarvis.io.wien2k.inputs) prim_axis() (jarvis.io.phonopy.inputs.PhonopyInputs method) primitive_atoms (jarvis.analysis.structure.spacegroup.Spacegroup3D property) projected_atoms_spins_kpoints_bands (jarvis.io.vasp.outputs.Vasprun property) projected_spins_kpoints_bands (jarvis.io.vasp.outputs.Vasprun property) ProjHamXml (class in jarvis.io.qe.outputs) prototype (jarvis.core.composition.Composition property) pugh_ratio_voigt (jarvis.analysis.elastic.tensor.ElasticTensor property) pymatgen_converter() (jarvis.core.atoms.Atoms method)

Q

qe_cmd (in module jarvis.tasks.qe.master_super), [1] qe_version (jarvis.io.qe.outputs.DataFileSchema property) QEinfile (class in jarvis.io.qe.inputs) QEjob (class in jarvis.tasks.qe.qe) QEout (class in jarvis.io.qe.outputs)

qpoint() (in module jarvis.analysis.phonon.force_constants) quad_mom (jarvis.io.vasp.outputs.Outcar property) quantile_regr_predint() (in module jarvis.ai.uncertainty.lgbm_quantile_uncertainty) QuantumCircuitLibrary (class in jarvis.core.circuits) Queue (class in jarvis.tasks.queue_jobs)

R

r2scan() (jarvis.tasks.vasp.vasp.GenericIncars method) rand_select() (in module jarvis.core.utils) random_colors() (in module jarvis.core.utils) raw_angle_matrix (jarvis.core.atoms.Atoms property) raw_distance_matrix (jarvis.core.atoms.Atoms property) read() (jarvis.io.qe.outputs.ProjHamXml method) (jarvis.io.vasp.inputs.Kpoints class method) read_band_energy() (in module jarvis.io.wien2k.outputs) read_condtens_fixdoping() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method) read_data() (in module jarvis.io.lammps.outputs) (jarvis.io.lammps.inputs.LammpsData method) read_dump() (in module jarvis.io.lammps.outputs) read_fc() (in module jarvis.analysis.phonon.force_constants) (in module jarvis.io.phonopy.outputs) read_file() (jarvis.io.vasp.outputs.Chgcar method) read_halltens_fixdoping() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method) read_ham() (jarvis.io.wannier.outputs.WannierHam method) read_intrans() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method) read_outputtrans() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method) read_scf() (in module jarvis.io.wien2k.outputs) read_spaghetti_ene() (in module jarvis.io.wien2k.outputs) read_with_cif2cell() (jarvis.core.atoms.Atoms static method) read_wyckoff_csv() (in module jarvis.analysis.structure.spacegroup) readBandCoeff() (jarvis.io.vasp.outputs.Wavecar method) readWFBand() (jarvis.io.vasp.outputs.Wavecar method) readWFHeader() (jarvis.io.vasp.outputs.Wavecar method) rec_dict() (in module jarvis.core.utils) recast_array_on_uniq_array_elements() (in module jarvis.core.utils) reciprocal_lattice() (jarvis.core.lattice.Lattice method) reciprocal_lattice_crystallographic() (jarvis.core.lattice.Lattice method) reduce() (jarvis.core.atoms.OptimadeAdaptor method) (jarvis.core.composition.Composition method) reduce_vectors() (in module jarvis.analysis.interface.zur) reduced_formula (jarvis.core.composition.Composition property)

refined_atoms (jarvis.analysis.structure.spacegroup.Spacegroup3D property) regr_scores() (in module jarvis.ai.pkgs.utils) regression() (in module jarvis.ai.pkgs.lgbm.regression) (in module jarvis.ai.pkgs.sklearn.regression) rel_angle() (in module jarvis.analysis.interface.zur) rel_strain() (in module jarvis.analysis.interface.zur) relax() (jarvis.tasks.lammps.templates.templates.GenericInputs method) remove_site_by_index() (jarvis.core.atoms.Atoms method) rescale() (jarvis.core.spectrum.Spectrum method) reuss_modulus (jarvis.analysis.elastic.tensor.ElasticTensor property) rgb_to_gray() (jarvis.core.image.Image method) rhl1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) rhl2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) rhombohedral() (jarvis.core.lattice.Lattice static method) rotate() (jarvis.core.image.Image method) run() (jarvis.tasks.lammps.lammps.LammpsJob method) (jarvis.tasks.qe.qe.QEjob method) (jarvis.tasks.vasp.vasp.VaspJob method) run0() (jarvis.tasks.lammps.templates.templates.GenericInputs method) run_boltztrap() (in module jarvis.tasks.boltztrap.run) run_dir (in module jarvis.tasks.qe.master_super), [1] run_numpy() (jarvis.io.qiskit.inputs.HermitianSolver method) run_phonopy() (in module jarvis.tasks.phonopy.run) run_vqd() (jarvis.io.qiskit.inputs.HermitianSolver method) run_vqe() (in module jarvis.io.pennylane.inputs) (jarvis.io.qiskit.inputs.HermitianSolver method) runjob() (jarvis.tasks.lammps.lammps.LammpsJob method) (jarvis.tasks.qe.qe.QEjob method) (jarvis.tasks.qe.super.SuperCond method) (jarvis.tasks.qe.super_tetra.SuperCond method) (jarvis.tasks.vasp.vasp.VaspJob method) Ry_to_ev (in module jarvis.io.boltztrap.inputs) (in module jarvis.io.boltztrap.outputs) ryd_to_ev (in module jarvis.io.qe.outputs) RYTOEV (in module jarvis.io.vasp.outputs)

S

save() (jarvis.core.image.Image method) scan() (jarvis.tasks.vasp.vasp.GenericIncars method) search_string (jarvis.core.composition.Composition property) semi_core_wt() (jarvis.io.wanniertools.inputs.WTin method) send_keyword_query() (jarvis.db.restapi.Api method) send_query() (jarvis.db.restapi.Api method) setup_standardizer() (jarvis.core.graphs.StructureDataset method) setWFPrec() (jarvis.io.vasp.outputs.Wavecar method) simple_class_models (in module jarvis.ai.pkgs.sklearn.classification) simple_regr_models (in module jarvis.ai.pkgs.sklearn.regression) simulate() (jarvis.analysis.diffraction.xrd.XRD method) simulate_surface() (jarvis.analysis.stem.convolution_apprx.STEMConv method) sleep (in module jarvis.tasks.qe.converg) slme() (jarvis.analysis.solarefficiency.solar.SolarEfficiency method) slurm() (jarvis.tasks.queue_jobs.Queue class method) smoothen_spiky_spectrum() (jarvis.core.spectrum.Spectrum method) soc_spillage() (jarvis.tasks.vasp.vasp.JobFactory method) SolarEfficiency (class in jarvis.analysis.solarefficiency.solar) solve_ham() (jarvis.io.qe.outputs.ProjHamXml method) (jarvis.io.wannier.outputs.WannierHam method) space_group_number (jarvis.analysis.structure.spacegroup.Spacegroup3D property)

space_group_symbol (jarvis.analysis.structure.spacegroup.Spacegroup3D property) spacegroup() (jarvis.core.atoms.Atoms method) Spacegroup3D (class in jarvis.analysis.structure.spacegroup) spacegroup_data() (jarvis.analysis.structure.spacegroup.Spacegroup3D method) special_arange() (in module jarvis.analysis.structure.neighbors) Specie (class in jarvis.core.specie) Spectrum (class in jarvis.core.spectrum) Spillage (class in jarvis.analysis.topological.spillage) Standardize (class in jarvis.core.graphs) STEMConv (class in jarvis.analysis.stem.convolution_apprx) step_flow() (jarvis.tasks.vasp.vasp.JobFactory method) strain_atoms() (jarvis.core.atoms.Atoms method) stress (jarvis.io.qe.outputs.DataFileSchema property) stringdict_to_xml() (in module jarvis.core.utils) StructureDataset (class in jarvis.core.graphs) submit_job (in module jarvis.tasks.qe.master_super) SuperCond (class in jarvis.tasks.qe.super) (class in jarvis.tasks.qe.super_tetra) superpose_deltas() (jarvis.analysis.stem.convolution_apprx.STEMConv method) Surface (class in jarvis.analysis.defects.surface) symmetrically_distinct_miller_indices() (in module jarvis.analysis.structure.spacegroup)

T

tc_mean_field() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method) TersoffHamannSTM (class in jarvis.analysis.stm.tersoff_hamann) test() (in module jarvis) tet() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) tetragonal() (jarvis.core.lattice.Lattice static method) to_dict() (jarvis.analysis.defects.surface.Surface method) (jarvis.analysis.defects.vacancy.Vacancy method) (jarvis.analysis.elastic.tensor.ElasticTensor method) (jarvis.core.atoms.Atoms method) (jarvis.core.composition.Composition method) (jarvis.core.graphs.Graph method) (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) (jarvis.core.kpoints.Kpoints3D method) (jarvis.core.lattice.Lattice method) (jarvis.db.webpages.Webpage method) (jarvis.io.boltztrap.outputs.BoltzTrapOutput method) (jarvis.io.lammps.inputs.LammpsData method) (jarvis.io.lammps.inputs.LammpsInput method) (jarvis.io.qe.outputs.QEout method) (jarvis.io.vasp.inputs.Incar method) (jarvis.io.vasp.inputs.Poscar method) (jarvis.io.vasp.inputs.Potcar method) (jarvis.io.vasp.outputs.Chgcar method) (jarvis.io.vasp.outputs.Oszicar method) (jarvis.io.vasp.outputs.Outcar method) (jarvis.io.vasp.outputs.Vasprun method) (jarvis.io.wannier.inputs.Wannier90win method) (jarvis.io.wannier.outputs.WannierHam method) (jarvis.io.wanniertools.inputs.WTin method) (jarvis.tasks.lammps.lammps.LammpsJob method) (jarvis.tasks.qe.super.SuperCond method) (jarvis.tasks.qe.super_tetra.SuperCond method) (jarvis.tasks.queue_jobs.Queue method) (jarvis.tasks.vasp.vasp.JobFactory method) (jarvis.tasks.vasp.vasp.VaspJob method)

to_networkx() (jarvis.core.graphs.Graph method) to_optimade() (jarvis.core.atoms.OptimadeAdaptor method) to_string() (jarvis.io.qe.inputs.QEinfile method) (jarvis.io.vasp.inputs.Poscar method) total_charge() (jarvis.io.vasp.outputs.Outcar method) total_dos (jarvis.io.vasp.outputs.Vasprun property) total_dos() (in module jarvis.io.phonopy.outputs) TPI (in module jarvis.io.vasp.outputs) trans_velocity() (jarvis.analysis.elastic.tensor.ElasticTensor method) tria() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) trib() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) typical_data_ranges (in module jarvis.ai.pkgs.utils)

U

unary_energy() (in module jarvis.analysis.thermodynamics.energetics) uniq_species (jarvis.core.atoms.Atoms property) unique_rows_2() (in module jarvis.analysis.structure.spacegroup) universal_ansiotropy_ratio (jarvis.analysis.elastic.tensor.ElasticTensor property) update() (jarvis.io.vasp.inputs.Incar method)

update_dict() (in module jarvis.core.utils) upload_blob() (jarvis.db.restapi.Api method) upload_jarvisdft_xmls() (jarvis.db.restapi.Api method) upload_jarvisff_xmls() (jarvis.db.restapi.Api method) upload_xml_file() (jarvis.db.restapi.Api method) use_preconverged_kpoints (in module jarvis.tasks.qe.master_super)

V

vac_potential() (jarvis.io.vasp.outputs.Locpot method) Vacancy (class in jarvis.analysis.defects.vacancy) VacuumPadding (class in jarvis.core.atoms) VaspJob (class in jarvis.tasks.vasp.vasp) Vasprun (class in jarvis.io.vasp.outputs) vec_angle() (in module jarvis.analysis.interface.zur) vec_area() (in module jarvis.analysis.interface.zur) velocity_average() (jarvis.analysis.elastic.tensor.ElasticTensor method)

very_clean() (in module jarvis.tasks.qe.super) (in module jarvis.tasks.qe.super_tetra) vibrational_entropy() (jarvis.analysis.phonon.dos.PhononDos method) voigt_modulus (jarvis.analysis.elastic.tensor.ElasticTensor property) volume (jarvis.core.atoms.Atoms property) (jarvis.core.lattice.Lattice property) volumetric_grid_reshape() (in module jarvis.core.utils) vrun_structure_to_atoms() (jarvis.io.vasp.outputs.Vasprun method)

W

Wannier90eig (class in jarvis.io.wannier.outputs) Wannier90win (class in jarvis.io.wannier.inputs) Wannier90wout (class in jarvis.io.wannier.outputs) WannierHam (class in jarvis.io.wannier.outputs) Wavecar (class in jarvis.io.vasp.outputs) Waveder (class in jarvis.io.vasp.outputs) Webpage (class in jarvis.db.webpages) weight (jarvis.core.composition.Composition property) whereRec() (jarvis.io.vasp.outputs.Wavecar method) workflow() (jarvis.tasks.vasp.vasp.JobFactory method) write_cif() (jarvis.core.atoms.Atoms method) write_energy() (jarvis.io.boltztrap.inputs.WriteInputs method) write_file() (jarvis.core.kpoints.Kpoints3D method) (jarvis.io.lammps.inputs.LammpsData method) (jarvis.io.qe.inputs.QEinfile method) (jarvis.io.vasp.inputs.Incar method) (jarvis.io.vasp.inputs.Poscar method) (jarvis.io.vasp.inputs.Potcar method) write_hr_win() (jarvis.io.wannier.inputs.Wannier90win method) write_input() (jarvis.tasks.lammps.lammps.LammpsJob method) (jarvis.tasks.qe.qe.QEjob method)

write_intrans() (jarvis.io.boltztrap.inputs.WriteInputs method) write_jobfact() (in module jarvis.tasks.vasp.vasp) write_jobfact_optb88vdw() (in module jarvis.tasks.vasp.vasp) write_jobsub_py() (jarvis.tasks.vasp.vasp.VaspJob method) write_lammps_in() (jarvis.io.lammps.inputs.LammpsInput method) write_poscar() (jarvis.core.atoms.Atoms method) write_prismatic_xyz() (in module jarvis.io.prismatic.inputs) write_qejob() (in module jarvis.tasks.qe.master_super) write_struct() (jarvis.io.boltztrap.inputs.WriteInputs method) write_vaspjob() (in module jarvis.tasks.vasp.vasp) write_win() (jarvis.io.wannier.inputs.Wannier90win method) write_wt_in() (jarvis.io.wanniertools.inputs.WTin method) write_xml() (in module jarvis.db.lammps_to_xml) (in module jarvis.db.qe_to_xml) write_xyz() (jarvis.core.atoms.Atoms method) WriteInputs (class in jarvis.io.boltztrap.inputs) WTin (class in jarvis.io.wanniertools.inputs) WTOut (class in jarvis.io.wanniertools.outputs) wulff_normals() (in module jarvis.analysis.defects.surface) wyckoff_file (in module jarvis.analysis.structure.spacegroup)

X

X (jarvis.core.specie.Specie property) xml_to_dict() (in module jarvis.core.utils) (jarvis.io.qe.outputs.DataFileSchema method) (jarvis.io.vasp.outputs.Vasprun method)

XRD (class in jarvis.analysis.diffraction.xrd)

Y

youngs_modulus (jarvis.analysis.elastic.tensor.ElasticTensor property)

Z

Z (jarvis.core.specie.Specie property)

zoom_interp_2d() (jarvis.core.image.Image method) ZSLGenerator (class in jarvis.analysis.interface.zur)