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) _angle_tolerance (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) _atoms (jarvis.ai.descriptors.cfid.CFID attribute) (jarvis.analysis.defects.vacancy.Vacancy attribute) (jarvis.analysis.structure.neighbors.NeighborsAnalysis attribute) (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) _calculate_lll() (jarvis.core.lattice.Lattice method) _cart_coords (jarvis.io.lammps.inputs.LammpsData attribute) _charges (jarvis.io.lammps.inputs.LammpsData attribute) _content (jarvis.core.composition.Composition attribute) _data (jarvis.io.vasp.inputs.IndividualPotcarData attribute) (jarvis.io.vasp.outputs.Vasprun attribute) _dataset (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) _defect_index (jarvis.analysis.defects.vacancy.Vacancy attribute) _defect_structure (jarvis.analysis.defects.vacancy.Vacancy attribute) _efermi (jarvis.io.vasp.outputs.Wavecar attribute) _element_order (jarvis.io.lammps.inputs.LammpsData attribute) _elements (jarvis.io.vasp.inputs.Potcar attribute) _encut (jarvis.io.vasp.outputs.Wavecar attribute) _energies (jarvis.io.vasp.outputs.Wavecar attribute)

_filename (jarvis.io.vasp.outputs.Vasprun attribute) (jarvis.io.vasp.outputs.Wavecar attribute) _get_attribute_lookup() (jarvis.core.graphs.StructureDataset static method) _gvec (jarvis.io.vasp.outputs.Wavecar attribute) _header (jarvis.core.kpoints.Kpoints3D attribute) _inv_lat (jarvis.core.lattice.Lattice attribute) _kp_weights (jarvis.core.kpoints.Kpoints3D attribute) _kpoint_mode (jarvis.core.kpoints.Kpoints3D attribute) _kpoints (jarvis.core.kpoints.HighSymmetryKpoint3DFactory attribute) (jarvis.core.kpoints.Kpoints3D attribute) _kvecs (jarvis.io.vasp.outputs.Wavecar attribute) _labels (jarvis.core.kpoints.Kpoints3D attribute) _lammps_box (jarvis.io.lammps.inputs.LammpsData attribute) _lat (jarvis.core.lattice.Lattice attribute) _lattice_mat (jarvis.io.vasp.outputs.Wavecar attribute) _lgam (jarvis.io.vasp.outputs.Wavecar attribute) _lll_matrix_mappings (jarvis.core.lattice.Lattice attribute) _lsoc (jarvis.io.vasp.outputs.Wavecar attribute) _nbands (jarvis.io.vasp.outputs.Wavecar attribute) _nkpts (jarvis.io.vasp.outputs.Wavecar attribute) _nplws (jarvis.io.vasp.outputs.Wavecar attribute) _nspin (jarvis.io.vasp.outputs.Wavecar attribute) _occs (jarvis.io.vasp.outputs.Wavecar attribute) _path (jarvis.core.kpoints.HighSymmetryKpoint3DFactory attribute) _pot_json_path (jarvis.io.vasp.inputs.Potcar attribute) _pot_type (jarvis.io.vasp.inputs.Potcar attribute) _potcar_strings (jarvis.io.vasp.inputs.Potcar attribute) _recl (jarvis.io.vasp.outputs.Wavecar attribute) _rtag (jarvis.io.vasp.outputs.Wavecar attribute) _species (jarvis.io.lammps.inputs.LammpsData attribute) _symbol (jarvis.analysis.defects.vacancy.Vacancy attribute) _symprec (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) _tags (jarvis.io.vasp.inputs.Incar attribute) _wyckoff_multiplicity (jarvis.analysis.defects.vacancy.Vacancy attribute)

A

a (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) (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) all_structures() (jarvis.io.vasp.outputs.Outcar method) 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) (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering attribute) (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) (jarvis.core.atoms.OptimadeAdaptor attribute) (jarvis.core.atoms.VacuumPadding attribute) (jarvis.io.phonopy.inputs.PhonopyInputs attribute) (jarvis.io.qe.inputs.QEinfile attribute) (jarvis.io.vasp.inputs.Poscar attribute) (jarvis.io.vasp.outputs.Chgcar attribute) (jarvis.io.wanniertools.inputs.WTin attribute) (jarvis.tasks.lammps.lammps.LammpsJob attribute) (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.qe.super.SuperCond attribute) (jarvis.tasks.qe.super_tetra.SuperCond attribute) 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) attempts (jarvis.tasks.lammps.lammps.LammpsJob attribute) (jarvis.tasks.vasp.vasp.JobFactory attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute) aug (jarvis.io.vasp.outputs.Chgcar attribute) augdiff (jarvis.io.vasp.outputs.Chgcar attribute) 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.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) (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) base_url (jarvis.db.restapi.Api attribute) baseline_als() (in module jarvis.analysis.diffraction.xrd) (in module jarvis.core.utils)

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.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) (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) cartesian (jarvis.core.atoms.Atoms attribute) 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 (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) (jarvis.io.vasp.outputs.Chgcar attribute) chg_set() (jarvis.io.vasp.outputs.Chgcar method) Chgcar (class in jarvis.io.vasp.outputs) chgdif (jarvis.io.vasp.outputs.Chgcar attribute) 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) clean_files (jarvis.tasks.qe.super.SuperCond attribute) clone() (jarvis.core.atoms.Atoms method) cmap (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) collate() (jarvis.core.graphs.StructureDataset static method) collate_line_graph() (jarvis.core.graphs.StructureDataset static method) color_map (jarvis.core.graphs.Graph attribute) comment (jarvis.io.vasp.inputs.Poscar attribute) 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) condtens_fixdoping (jarvis.io.boltztrap.outputs.BoltzTrapOutput attribute) constant_current() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method) constant_height() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method) control_file (jarvis.tasks.lammps.lammps.JobFactory attribute) 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) coords (jarvis.core.atoms.Atoms attribute) copy_files (jarvis.tasks.lammps.lammps.LammpsJob attribute) (jarvis.tasks.vasp.vasp.JobFactory attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute) cos_formula() (in module jarvis.core.utils) coulomb_matrix() (in module jarvis.ai.descriptors.coulomb) count_orbs() (jarvis.io.qe.outputs.ProjHamXml method) crop (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) crop_from_center (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) crop_from_center() (jarvis.core.image.Image static method) crop_mult (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) 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 (jarvis.db.webpages.Webpage attribute) (jarvis.io.qe.outputs.DataFileSchema attribute) (jarvis.io.qe.outputs.ProjHamXml attribute) (jarvis.io.vasp.outputs.Oszicar attribute) (jarvis.io.vasp.outputs.Outcar attribute) 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) describe() (jarvis.core.atoms.Atoms method)

df (jarvis.core.graphs.StructureDataset attribute) dfpt() (jarvis.tasks.vasp.vasp.JobFactory method) dfpt_data (jarvis.io.vasp.outputs.Vasprun property) dhkl_array (jarvis.analysis.diffraction.xrd.XRD attribute) dictionary_to_string() (jarvis.io.qe.inputs.QEinfile method) dielectric_loptics (jarvis.io.vasp.outputs.Vasprun property) digitize_array() (in module jarvis.core.utils) dim (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) (jarvis.io.vasp.outputs.Chgcar attribute) dis_mix_ratio (jarvis.io.wannier.inputs.Wannier90win attribute) dis_num_iter (jarvis.io.wannier.inputs.Wannier90win attribute) doping (jarvis.io.boltztrap.inputs.WriteInputs attribute) 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) dos_type (jarvis.io.boltztrap.inputs.WriteInputs attribute) download_blob() (jarvis.db.restapi.Api method) dpi (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) dumpjson() (in module jarvis.db.jsonutils)

E

e (in module jarvis.analysis.phonon.dos) edge_attributes (jarvis.core.graphs.Graph attribute) edges (jarvis.core.graphs.Graph attribute) efermi (jarvis.io.qe.outputs.DataFileSchema property) (jarvis.io.vasp.outputs.Outcar property) (jarvis.io.vasp.outputs.Vasprun property) (jarvis.io.wannier.inputs.Wannier90win attribute) (jarvis.io.wanniertools.inputs.WTin attribute) 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) (jarvis.io.vasp.outputs.Vasprun attribute) element_full_name (in module jarvis.core.specie) element_order (jarvis.tasks.lammps.lammps.LammpsJob attribute) element_property() (jarvis.core.specie.Specie method) elements (jarvis.core.atoms.Atoms attribute) (jarvis.io.vasp.outputs.Vasprun property) energy (jarvis.io.boltztrap.inputs.WriteInputs attribute) energy_above_hull() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method) energy_grid (jarvis.io.boltztrap.inputs.WriteInputs attribute) energy_per_atom (jarvis.io.qe.outputs.DataFileSchema property) energy_span_around_fermi (jarvis.io.boltztrap.inputs.WriteInputs attribute) entries (jarvis.analysis.thermodynamics.energetics.PhaseDiagram attribute) entries_dict (jarvis.analysis.thermodynamics.energetics.PhaseDiagram attribute) et_tensor (jarvis.analysis.elastic.tensor.ElasticTensor attribute) exclude (jarvis.io.wanniertools.inputs.WTin attribute) ext_gcd() (in module jarvis.core.utils) extend (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute)

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) filename (jarvis.io.qe.outputs.DataFileSchema attribute) (jarvis.io.qe.outputs.ProjHamXml attribute) (jarvis.io.qe.outputs.QEout attribute) (jarvis.io.vasp.inputs.Kpoints attribute) (jarvis.io.vasp.outputs.Chgcar attribute) (jarvis.io.vasp.outputs.Oszicar attribute) (jarvis.io.vasp.outputs.Outcar attribute) (jarvis.io.wannier.outputs.WannierHam attribute) 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) formalism (jarvis.analysis.solarefficiency.solar.SolarEfficiency attribute) 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_conventional_structure (jarvis.analysis.defects.surface.Surface attribute) 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.qe.QEjob 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) frozen_tol (jarvis.io.wannier.inputs.Wannier90win attribute) ft_image_path (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) ft_image_zoom_factor (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) 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) gaussian_width (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) 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_alignn_feats() (jarvis.core.atoms.Atoms method) 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_element_full_names() (in module jarvis.core.specie) 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_minaral_name() (jarvis.core.atoms.Atoms method) get_mineral_prototype_name() (jarvis.core.atoms.Atoms 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) graphs (jarvis.core.graphs.StructureDataset attribute) gvectors() (jarvis.io.vasp.outputs.Wavecar method)

H

H (jarvis.io.wannier.outputs.WannierHam attribute) H_int (jarvis.io.wannier.outputs.WannierHam attribute) H_val (jarvis.io.wannier.outputs.WannierHam attribute) halltens_fixdoping (jarvis.io.boltztrap.outputs.BoltzTrapOutput attribute) 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) height_tol (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute)

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) HR (jarvis.io.wannier.outputs.WannierHam attribute) 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) ids (jarvis.core.graphs.StructureDataset attribute) Image (class in jarvis.core.image) Incar (class in jarvis.io.vasp.inputs) incar (jarvis.tasks.vasp.vasp.GenericIncars attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute) indices (jarvis.analysis.defects.surface.Surface attribute) 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) input_file (jarvis.tasks.qe.qe.QEjob attribute) input_name (jarvis.tasks.lammps.templates.templates.GenericInputs attribute) input_parameters (jarvis.io.vasp.outputs.Vasprun attribute) input_params (jarvis.io.qe.inputs.QEinfile attribute) (jarvis.tasks.qe.qe.QEjob attribute) intensity_array (jarvis.analysis.diffraction.xrd.XRD attribute) intensity_ratio (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) intensity_tol (jarvis.analysis.diffraction.xrd.XRD attribute) interp_step (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute)

interpolated_points() (jarvis.core.kpoints.Kpoints3D method) intrans (jarvis.io.boltztrap.inputs.WriteInputs attribute) intrans_data (jarvis.io.boltztrap.outputs.BoltzTrapOutput attribute) inv_lattice() (jarvis.core.lattice.Lattice method) inv_matrix (jarvis.core.lattice.Lattice property) ionic_steps (jarvis.io.vasp.outputs.Oszicar property) (jarvis.io.vasp.outputs.Vasprun attribute) 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 jarvisdft_optimade() (in module jarvis.db.restapi) jid (in module jarvis.tasks.nexus.qmc) (jarvis.db.webpages.Webpage attribute) jid_hull() (in module jarvis.analysis.thermodynamics.energetics) jids (in module jarvis.tasks.qe.master_super), [1] job_check_cmd (jarvis.tasks.queue_jobs.Queue attribute) job_done (jarvis.io.qe.outputs.QEout property) job_id (jarvis.tasks.queue_jobs.Queue attribute) job_sub_cmd (jarvis.tasks.queue_jobs.Queue attribute) JobFactory (class in jarvis.tasks.lammps.lammps) (class in jarvis.tasks.vasp.vasp) jobname (jarvis.tasks.lammps.lammps.LammpsJob attribute) (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute)

K

kB (in module jarvis.analysis.phonon.dos) keys (in module jarvis.core.specie) kmesh_tol (jarvis.io.wannier.inputs.Wannier90win attribute) kp (jarvis.tasks.qe.super.SuperCond attribute) (jarvis.tasks.qe.super_tetra.SuperCond attribute) kpath() (jarvis.core.kpoints.Kpoints3D method) Kpoints (class in jarvis.io.vasp.inputs)

kpoints (jarvis.io.qe.inputs.QEinfile attribute) (jarvis.io.vasp.outputs.Vasprun property) (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute) 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.graphs.Graph attribute) (jarvis.core.graphs.StructureDataset attribute) (jarvis.core.kpoints.Kpoints3D property) lammps_cmd (jarvis.tasks.lammps.lammps.LammpsJob attribute) lammps_to_atoms() (jarvis.io.lammps.inputs.LammpsData method) LammpsData (class in jarvis.io.lammps.inputs) LammpsDataObj (jarvis.io.lammps.inputs.LammpsInput attribute) 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.atoms.Atoms attribute) lattice() (jarvis.core.lattice.Lattice method) lattice_coords_transformer() (in module jarvis.core.lattice) lattice_mat (jarvis.core.atoms.Atoms attribute)

lattice_points_in_supercell() (jarvis.core.atoms.Atoms method) lattice_system (jarvis.analysis.structure.spacegroup.Spacegroup3D property) layers (jarvis.analysis.defects.surface.Surface attribute) lda() (jarvis.tasks.vasp.vasp.GenericIncars method) line_graph (jarvis.core.graphs.StructureDataset attribute) lines (jarvis.io.vasp.outputs.Chgcar attribute) linewidth (jarvis.core.spectrum.Spectrum attribute) 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) lorentzian_width (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) lpfac (jarvis.io.boltztrap.inputs.WriteInputs attribute)

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_supercell_old() (jarvis.core.atoms.Atoms method) make_surface() (jarvis.analysis.defects.surface.Surface method) mat (jarvis.io.qiskit.inputs.HermitianSolver attribute) (jarvis.tasks.vasp.vasp.JobFactory attribute) match_as_dict() (jarvis.analysis.interface.zur.ZSLGenerator method) matrix (jarvis.core.lattice.Lattice property) max2theta (jarvis.analysis.diffraction.xrd.XRD attribute) max_angle_tol (jarvis.analysis.interface.zur.ZSLGenerator attribute) max_area (jarvis.analysis.interface.zur.ZSLGenerator attribute) max_area_ratio_tol (jarvis.analysis.interface.zur.ZSLGenerator attribute) max_cut (jarvis.analysis.structure.neighbors.NeighborsAnalysis attribute) max_index (jarvis.analysis.diffraction.xrd.XRD attribute) max_length_tol (jarvis.analysis.interface.zur.ZSLGenerator attribute) max_n (jarvis.analysis.structure.neighbors.NeighborsAnalysis attribute) 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 (jarvis.core.graphs.Standardize attribute) 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) miller (jarvis.io.wanniertools.inputs.WTin attribute) min2theta (jarvis.analysis.diffraction.xrd.XRD attribute) min_pixel (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) min_size (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) min_x (jarvis.core.spectrum.Spectrum property) mineral_json_file (in module jarvis.core.atoms) 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.core.circuits.QuantumCircuitLibrary attribute) n_qubits() (jarvis.io.qiskit.inputs.HermitianSolver method) Na (in module jarvis.analysis.phonon.dos) name (jarvis.core.kpoints.HighSymmetryKpoint3DFactory attribute) (jarvis.tasks.lammps.lammps.JobFactory attribute) (jarvis.tasks.vasp.vasp.GenericIncars attribute) (jarvis.tasks.vasp.vasp.JobFactory attribute) nb_warn (jarvis.analysis.structure.neighbors.NeighborsAnalysis attribute) 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) nbins (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) 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) (jarvis.io.wanniertools.inputs.WTin attribute) 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) node_attributes (jarvis.core.graphs.Graph attribute) nodes (jarvis.core.graphs.Graph attribute) non_prime_kpoints() (in module jarvis.tasks.qe.master_super) (in module jarvis.tasks.qe.super) normalize_vecs() (in module jarvis.analysis.phonon.ir) nr (jarvis.io.wannier.outputs.WannierHam attribute) nsets (jarvis.io.vasp.outputs.Chgcar attribute) 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_iter (jarvis.io.wannier.inputs.Wannier90win attribute) num_modes (jarvis.core.spectrum.Spectrum property) num_nodes (jarvis.core.graphs.Graph property) num_print_cycles (jarvis.io.wannier.inputs.Wannier90win attribute) num_types (jarvis.io.vasp.outputs.Vasprun property) nwan (jarvis.io.wannier.outputs.WannierHam attribute) (jarvis.io.wanniertools.inputs.WTin attribute) nz (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute)

O

only_label_stable (jarvis.analysis.thermodynamics.energetics.PhaseDiagram attribute) only_plot_stable (jarvis.analysis.thermodynamics.energetics.PhaseDiagram attribute) 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) optional_params (jarvis.tasks.vasp.vasp.JobFactory attribute) 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) output_file (jarvis.tasks.lammps.lammps.LammpsJob attribute) (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.vasp.vasp.JobFactory attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute) output_size (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) outtrans_data (jarvis.io.boltztrap.outputs.BoltzTrapOutput attribute) overlap_so_spinpol() (jarvis.analysis.topological.spillage.Spillage method)

P

packing_fraction (jarvis.core.atoms.Atoms property) pair_coeff (jarvis.tasks.lammps.lammps.JobFactory attribute) pair_style (jarvis.tasks.lammps.lammps.JobFactory attribute) parameters (jarvis.core.lattice.Lattice property) (jarvis.tasks.lammps.lammps.LammpsJob attribute) 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) password (jarvis.db.restapi.Api attribute) path (jarvis.io.boltztrap.outputs.BoltzTrapOutput attribute) (jarvis.io.wanniertools.outputs.WTOut attribute) pbc (jarvis.io.lammps.inputs.LammpsInput attribute) pbc_params (jarvis.core.image.Image attribute) 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_dos (jarvis.analysis.phonon.dos.PhononDos attribute) phonon_eigenvalues (jarvis.io.vasp.outputs.Outcar property) phonon_freq_cm (jarvis.analysis.phonon.dos.PhononDos attribute) 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_atoms() (jarvis.core.atoms.Atoms 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) points (jarvis.analysis.thermodynamics.energetics.PhaseDiagram attribute) poisson_ratio (jarvis.analysis.elastic.tensor.ElasticTensor property) Poscar (class in jarvis.io.vasp.inputs) poscar (jarvis.tasks.vasp.vasp.VaspJob attribute) pot_type (jarvis.tasks.vasp.vasp.GenericIncars attribute) (jarvis.tasks.vasp.vasp.JobFactory attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute) Potcar (class in jarvis.io.vasp.inputs) potcar (jarvis.tasks.vasp.vasp.VaspJob attribute) power_factor (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) prepare_batch (jarvis.core.graphs.StructureDataset attribute) 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) pressure (jarvis.tasks.qe.super.SuperCond attribute) prim_axis() (jarvis.io.phonopy.inputs.PhonopyInputs method) primitive_atoms (jarvis.analysis.structure.spacegroup.Spacegroup3D property) processed() (in module jarvis.analysis.diffraction.xrd) 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) props (jarvis.core.atoms.Atoms attribute) prototype (jarvis.core.composition.Composition property) prototype_new (jarvis.core.composition.Composition property) psp_dir (jarvis.io.qe.inputs.QEinfile attribute) (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.qe.super.SuperCond attribute) psp_temp_name (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.qe.super.SuperCond attribute) pugh_ratio_voigt (jarvis.analysis.elastic.tensor.ElasticTensor property) pymatgen_converter() (jarvis.core.atoms.Atoms method)

Q

q_parameters (jarvis.tasks.queue_jobs.Queue attribute) q_type (jarvis.tasks.queue_jobs.Queue attribute) qe_cmd (in module jarvis.tasks.qe.master_super), [1] (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.qe.super.SuperCond attribute) (jarvis.tasks.qe.super_tetra.SuperCond attribute) qe_version (jarvis.io.qe.outputs.DataFileSchema property) QEinfile (class in jarvis.io.qe.inputs) qeinput (jarvis.tasks.qe.qe.QEjob attribute)

QEjob (class in jarvis.tasks.qe.qe) QEout (class in jarvis.io.qe.outputs) qp (jarvis.tasks.qe.super.SuperCond attribute) (jarvis.tasks.qe.super_tetra.SuperCond attribute) 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) rcut1 (jarvis.analysis.structure.neighbors.NeighborsAnalysis attribute) rcut2 (jarvis.analysis.structure.neighbors.NeighborsAnalysis attribute) 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() (in module jarvis.analysis.diffraction.xrd) (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) relax_calc (jarvis.tasks.qe.super.SuperCond attribute) remove_site_by_index() (jarvis.core.atoms.Atoms method) remove_sites_by_indices() (jarvis.core.atoms.Atoms method) repeat (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) reps (jarvis.core.circuits.QuantumCircuitLibrary attribute) rescale() (jarvis.core.spectrum.Spectrum method) resolution (jarvis.core.spectrum.Spectrum attribute) 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) rotate_cell() (jarvis.core.atoms.Atoms method) rotate_pos() (jarvis.core.atoms.Atoms 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_type (jarvis.io.boltztrap.inputs.WriteInputs attribute) 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

sample_qe_inputs (jarvis.io.qe.inputs.GenericInputs attribute) sanitize (jarvis.io.qe.inputs.QEinfile attribute) sanitize_tol (jarvis.io.qe.inputs.QEinfile attribute) save() (jarvis.core.image.Image method) scaling_factor (jarvis.analysis.diffraction.xrd.XRD attribute) scan() (jarvis.tasks.vasp.vasp.GenericIncars method) scell (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) search_string (jarvis.core.composition.Composition property) semi_core_states (jarvis.io.wannier.inputs.Wannier90win attribute) (jarvis.io.wanniertools.inputs.WTin attribute) semi_core_wt() (jarvis.io.wanniertools.inputs.WTin method) send_keyword_query() (jarvis.db.restapi.Api method) send_query() (jarvis.db.restapi.Api method) set_key (jarvis.io.qe.outputs.DataFileSchema attribute) setup_standardizer() (jarvis.core.graphs.StructureDataset method) setWFPrec() (jarvis.io.vasp.outputs.Wavecar method) sharpen_peaks() (in module jarvis.analysis.diffraction.xrd) show_props (jarvis.core.atoms.Atoms attribute) 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) skew (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) sleep (in module jarvis.tasks.qe.converg) slme() (jarvis.analysis.solarefficiency.solar.SolarEfficiency method) slurm() (jarvis.tasks.queue_jobs.Queue class method) smooth_xrd() (in module jarvis.analysis.diffraction.xrd) smoothen_spiky_spectrum() (jarvis.core.spectrum.Spectrum method) soc (jarvis.io.wannier.inputs.Wannier90win attribute) (jarvis.io.wanniertools.inputs.WTin attribute) 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) species (jarvis.analysis.thermodynamics.energetics.PhaseDiagram attribute) (jarvis.io.qe.inputs.QEinfile attribute) Spectrum (class in jarvis.core.spectrum) Spillage (class in jarvis.analysis.topological.spillage) Standardize (class in jarvis.core.graphs) std (jarvis.core.graphs.Standardize attribute) stderr_file (jarvis.tasks.lammps.lammps.LammpsJob attribute) (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.vasp.vasp.JobFactory attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute) STEMConv (class in jarvis.analysis.stem.convolution_apprx) step_flow() (jarvis.tasks.vasp.vasp.JobFactory method) steps (jarvis.tasks.vasp.vasp.JobFactory attribute) strain_atoms() (jarvis.core.atoms.Atoms method) stress (jarvis.io.qe.outputs.DataFileSchema property) stringdict_to_xml() (in module jarvis.core.utils) struct (jarvis.io.boltztrap.inputs.WriteInputs attribute) (jarvis.io.wannier.inputs.Wannier90win attribute) 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) sym_r (jarvis.io.wannier.outputs.WannierHam attribute) symbol (jarvis.core.specie.Specie attribute) symbols (jarvis.analysis.thermodynamics.energetics.PhaseDiagram attribute) symmetrically_distinct_miller_indices() (in module jarvis.analysis.structure.spacegroup)

T

tag (jarvis.io.phonopy.inputs.PhonopyInputs attribute) target (jarvis.core.graphs.StructureDataset attribute) 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) tgrid (jarvis.io.boltztrap.inputs.WriteInputs attribute) thetas (jarvis.analysis.diffraction.xrd.XRD attribute) thickness (jarvis.analysis.defects.surface.Surface attribute) tmax (jarvis.io.boltztrap.inputs.WriteInputs attribute) 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.qe.QEjob 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) tol (jarvis.analysis.defects.surface.Surface attribute) (jarvis.analysis.stem.convolution_apprx.STEMConv attribute) 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) transform (jarvis.core.graphs.StructureDataset attribute) tria() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) trib() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) two_theta_array (jarvis.analysis.diffraction.xrd.XRD attribute) two_theta_tol (jarvis.analysis.diffraction.xrd.XRD attribute) 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) url (jarvis.db.webpages.Webpage attribute) (jarvis.tasks.qe.qe.QEjob attribute) (jarvis.tasks.qe.super.SuperCond attribute) use_incar_dict (jarvis.tasks.vasp.vasp.JobFactory attribute) use_interpolated (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) use_preconverged_kpoints (in module jarvis.tasks.qe.master_super) use_thickness_c (jarvis.analysis.defects.surface.Surface attribute) username (jarvis.db.restapi.Api attribute)

V

vac_potential() (jarvis.io.vasp.outputs.Locpot method) Vacancy (class in jarvis.analysis.defects.vacancy) vacuum (jarvis.analysis.defects.surface.Surface attribute) (jarvis.core.atoms.VacuumPadding attribute) VacuumPadding (class in jarvis.core.atoms) values (jarvis.core.image.Image attribute) vasp_cmd (jarvis.tasks.vasp.vasp.JobFactory attribute) (jarvis.tasks.vasp.vasp.VaspJob attribute) VaspJob (class in jarvis.tasks.vasp.vasp) Vasprun (class in jarvis.io.vasp.outputs) vasprun_path (jarvis.io.boltztrap.inputs.WriteInputs attribute) vec_angle() (in module jarvis.analysis.interface.zur) vec_area() (in module jarvis.analysis.interface.zur)

velocity_average() (jarvis.analysis.elastic.tensor.ElasticTensor method) verbose (jarvis.analysis.structure.neighbors.NeighborsAnalysis attribute) (jarvis.analysis.thermodynamics.energetics.PhaseDiagram attribute) (jarvis.io.qiskit.inputs.HermitianSolver attribute) 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 (jarvis.io.boltztrap.inputs.WriteInputs attribute) 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) wannierout (jarvis.io.wanniertools.inputs.WTin attribute) Wavecar (class in jarvis.io.vasp.outputs) Waveder (class in jarvis.io.vasp.outputs) wavelength (jarvis.analysis.diffraction.xrd.XRD attribute) Webpage (class in jarvis.db.webpages) weig (jarvis.io.wannier.outputs.Wannier90eig attribute) weight (jarvis.core.composition.Composition property) wf_noso (jarvis.analysis.topological.spillage.Spillage attribute) wf_so (jarvis.analysis.topological.spillage.Spillage attribute) whereRec() (jarvis.io.vasp.outputs.Wavecar method) workflow() (jarvis.tasks.vasp.vasp.JobFactory method) wout (jarvis.io.wannier.outputs.Wannier90wout attribute) 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) wtin (jarvis.io.wanniertools.inputs.WTin attribute) 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) x (jarvis.core.spectrum.Spectrum attribute) 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

y (jarvis.core.spectrum.Spectrum attribute)

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

Z

Z (jarvis.core.specie.Specie property) zcut (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute)

zmaxp (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM attribute) zoom_interp_2d() (jarvis.core.image.Image method) ZSLGenerator (class in jarvis.analysis.interface.zur)