Index

A

a (jarvis.core.lattice.Lattice attribute) abc (jarvis.core.lattice.Lattice attribute) abs_cap() (in module jarvis.core.lattice) add_atoms() (in module jarvis.core.atoms) add_ldau_incar() (in module jarvis.io.vasp.inputs) adjacency_matrix (jarvis.core.graphs.Graph attribute) all_energies (jarvis.io.vasp.outputs.Vasprun attribute) all_forces (jarvis.io.vasp.outputs.Vasprun attribute) all_input_parameters (jarvis.io.vasp.outputs.Vasprun attribute) 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 attribute) all_structures (jarvis.io.vasp.outputs.Vasprun attribute) alpha (jarvis.core.lattice.Lattice attribute) analyze_log() (in module jarvis.io.lammps.outputs) 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 attribute) 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) atomic_cell_params() (jarvis.io.qe.inputs.QEinfile method) atomic_mass (jarvis.core.specie.Specie attribute) atomic_numbers (jarvis.core.atoms.Atoms attribute) atomic_pos() (jarvis.io.qe.inputs.QEinfile method) atomic_rad (jarvis.core.specie.Specie attribute) atomic_species_string() (jarvis.io.qe.inputs.QEinfile method) Atoms (class in jarvis.core.atoms) atoms_to_lammps() (jarvis.io.lammps.inputs.LammpsData method) atomwise_angle_dist() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) atomwise_radial_dist() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) automatic_length_mesh() (jarvis.core.kpoints.Kpoints3D method) average_modulus (jarvis.analysis.elastic.tensor.ElasticTensor attribute) avg_absorption_coefficient (jarvis.io.vasp.outputs.Vasprun attribute)

B

b (jarvis.core.lattice.Lattice attribute) 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) 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_info() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method)

bcc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) bctet1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) bctet2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) beta (jarvis.core.lattice.Lattice attribute) binary_class_dat() (in module jarvis.ai.pkgs.utils) black_and_white() (jarvis.core.image.Image method) boltztrap_data() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) BoltzTrapOutput (class in jarvis.io.boltztrap.outputs)

C

c (jarvis.core.lattice.Lattice attribute) calc_structure_data() (in module jarvis.analysis.structure.neighbors) calculate_SQ() (jarvis.analysis.solarefficiency.solar.SolarEfficiency method) cart_coords() (jarvis.core.lattice.Lattice method) catenate_potcar_files() (jarvis.io.vasp.inputs.Potcar method) cder_data (jarvis.io.vasp.outputs.Waveder attribute) center() (jarvis.core.atoms.Atoms method) center_around_origin() (jarvis.core.atoms.Atoms method) CFID (class in jarvis.ai.descriptors.cfid) check_array() (in module jarvis.analysis.structure.neighbors) check_duplicate_coords() (in module jarvis.analysis.structure.spacegroup) (in module jarvis.core.utils) check_match() (in module jarvis.core.utils) check_polar (jarvis.core.atoms.Atoms attribute) checkIndex() (jarvis.io.vasp.outputs.Wavecar method) chern_number_simple() (jarvis.io.wannier.outputs.WannierHam method) chg_set() (jarvis.io.vasp.outputs.Chgcar method) Chgcar (class in jarvis.io.vasp.outputs) chunks() (in module jarvis.core.utils)

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) compare_dft_wann() (jarvis.io.wannier.outputs.WannierHam method) compliance_tensor (jarvis.analysis.elastic.tensor.ElasticTensor attribute) Composition (class in jarvis.core.composition) composition (jarvis.core.atoms.Atoms attribute) 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 attribute) converg_encut() (jarvis.tasks.vasp.vasp.JobFactory method) converg_kpoint() (jarvis.tasks.vasp.vasp.JobFactory method) converged (jarvis.io.vasp.outputs.Outcar attribute) coulomb_matrix() (in module jarvis.ai.descriptors.coulomb) crop_square() (jarvis.core.image.Image method) crystal_system (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) cubic() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) (jarvis.core.lattice.Lattice static method)

D

data() (in module jarvis.db.figshare) DataFileSchema (class in jarvis.io.qe.outputs) datasets() (in module jarvis.db.figshare) decorate_T_F() (in module jarvis.io.calphad.write_decorated_poscar) 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 attribute) dfpt() (jarvis.tasks.vasp.vasp.JobFactory method) dfpt_data (jarvis.io.vasp.outputs.Vasprun attribute) dfpt_related() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) dictionary_to_string() (jarvis.io.qe.inputs.QEinfile method) dielectric_loptics (jarvis.io.vasp.outputs.Vasprun attribute) dopinglevel_for_excessN() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method) dos() (jarvis.io.wannier.outputs.WannierHam method) download_blob() (jarvis.db.restapi.Api method) dumpjson() (in module jarvis.db.jsonutils)

E

ebandstruct() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) efermi (jarvis.io.vasp.outputs.Vasprun attribute) effective_mass_data() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) efg() (jarvis.tasks.vasp.vasp.JobFactory method) efg_raw_tensor (jarvis.io.vasp.outputs.Outcar attribute) efg_tensor() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) efg_tensor_diag() (jarvis.io.vasp.outputs.Outcar method) eigenvalues (jarvis.io.vasp.outputs.Vasprun attribute) elastic() (jarvis.tasks.vasp.vasp.JobFactory method) elastic_general() (jarvis.tasks.lammps.templates.templates.GenericInputs method)

elastic_props() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) (jarvis.io.vasp.outputs.Outcar method) ElasticTensor (class in jarvis.analysis.elastic.tensor) electronic_band_struct() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) electronic_dos_info() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) electronic_steps (jarvis.io.vasp.outputs.Oszicar attribute) element_property() (jarvis.core.specie.Specie method) elements (jarvis.io.vasp.outputs.Vasprun attribute) encut_kp() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) 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 attribute) final_energy (jarvis.io.qe.outputs.DataFileSchema attribute) (jarvis.io.vasp.outputs.Vasprun attribute) final_structure (jarvis.io.qe.outputs.DataFileSchema attribute) 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 attribute) form_enp() (in module jarvis.analysis.thermodynamics.energetics) formula (jarvis.core.composition.Composition attribute) fourier_transform2D() (jarvis.core.image.Image method) frac_coords() (jarvis.core.lattice.Lattice method) from_atoms() (jarvis.core.graphs.Graph 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.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_parameters() (jarvis.core.lattice.Lattice 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)

G

gamma (jarvis.core.lattice.Lattice attribute) gaussian_filter() (jarvis.core.image.Image method) 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_defects() (jarvis.analysis.defects.vacancy.Vacancy method) generate_kgrid() (in module jarvis.core.kpoints) generate_kpath() (in module jarvis.core.kpoints) 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_all_blobs() (jarvis.db.restapi.Api method) get_all_distributions (jarvis.analysis.structure.neighbors.NeighborsAnalysis attribute) 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_bandstructure() (jarvis.io.vasp.outputs.Vasprun method) get_bandstructure_plot() (jarvis.io.wannier.outputs.WannierHam method) get_center_of_mass() (jarvis.core.atoms.Atoms method) get_cfid_descriptors() (in module jarvis.db.vasp_to_xml) 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 attribute) get_comp_descp() (jarvis.ai.descriptors.cfid.CFID method) get_counts() (in module jarvis.core.utils) get_data_by_hash_id() (jarvis.db.restapi.Api method) get_data_by_template_id() (jarvis.db.restapi.Api method) get_ddf() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) get_descrp_arr (jarvis.core.specie.Specie attribute) 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_dir_gap (jarvis.io.vasp.outputs.Vasprun attribute) get_dist_cutoffs() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) 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_equiv_transformations() (jarvis.analysis.interface.zur.ZSLGenerator method) get_factors() (in module jarvis.analysis.interface.zur) get_ff_eneleast() (in module jarvis.db.figshare) get_figshare_files() (in module jarvis.db.vasp_to_xml) 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 attribute) get_interpolated_values() (jarvis.core.spectrum.Spectrum method) get_jid_data() (in module jarvis.db.figshare) 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_new_coord_for_xyz_sym() (in module jarvis.analysis.structure.spacegroup) (in module jarvis.core.utils) 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_primitive_atoms (jarvis.core.atoms.Atoms attribute) get_projectors_for_formula() (in module jarvis.io.wannier.outputs) get_psp() (jarvis.io.qe.inputs.QEinfile method) get_rdf() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) get_see_also() (in module jarvis.db.vasp_to_xml) get_selective_dyn_decorated_atoms() (in module jarvis.io.calphad.write_decorated_poscar) get_spdf_dos() (jarvis.io.vasp.outputs.Vasprun method) 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_total_energy() (jarvis.io.qe.outputs.QEout method) get_twod_defect_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_wannier_lines() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) get_wien_kpoints() (in module jarvis.io.wien2k.inputs) get_wyckoff_position_operators() (in module jarvis.analysis.structure.spacegroup) get_xrd() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) get_xyz_string (jarvis.core.atoms.Atoms attribute) get_z2_index() (jarvis.io.wanniertools.outputs.WTOut method) 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

head_node() (jarvis.tasks.queue_jobs.Queue method) 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)

I

icsd_mp() (in module jarvis.db.vasp_to_xml) Image (class in jarvis.core.image) image_to_string() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) Incar (class in jarvis.io.vasp.inputs) IndividualPotcarData (class in jarvis.io.vasp.inputs) interpolated_points() (jarvis.core.kpoints.Kpoints3D method) inv_lattice() (jarvis.core.lattice.Lattice method) inv_matrix (jarvis.core.lattice.Lattice attribute) ionic_steps (jarvis.io.vasp.outputs.Oszicar attribute)

ir_intensity() (in module jarvis.analysis.phonon.ir) is_same_vectors() (jarvis.analysis.interface.zur.ZSLGenerator method) is_spin_orbit (jarvis.io.vasp.outputs.Vasprun attribute) is_spin_orbit() (jarvis.io.vasp.outputs.Chgcar method) is_spin_polarized (jarvis.io.vasp.outputs.Vasprun attribute) 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.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.lgbm_quantile_uncertainty (module) jarvis.analysis (module) jarvis.analysis.darkmatter (module) jarvis.analysis.darkmatter.metrics (module) jarvis.analysis.defects (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.force_constants (module) jarvis.analysis.phonon.ir (module) jarvis.analysis.solarefficiency (module) jarvis.analysis.solarefficiency.solar (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.composition (module) jarvis.core.graphs (module) jarvis.core.image (module) jarvis.core.kpoints (module) jarvis.core.lattice (module) jarvis.core.pdb_atoms (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.restapi (module) jarvis.db.vasp_to_xml (module) jarvis.db.webpages (module) jarvis.examples (module) jarvis.examples.lammps (module) jarvis.examples.vasp (module) jarvis.examples.vasp.dft_test (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.phonopy (module) jarvis.io.phonopy.fcmat2hr (module) jarvis.io.phonopy.inputs (module) jarvis.io.phonopy.outputs (module) jarvis.io.qe (module) jarvis.io.qe.inputs (module) jarvis.io.qe.outputs (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.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.phonopy (module) jarvis.tasks.phonopy.run (module) jarvis.tasks.queue_jobs (module) jarvis.tasks.vasp (module) jarvis.tasks.vasp.vasp (module) JobFactory (class in jarvis.tasks.lammps.lammps) (class in jarvis.tasks.vasp.vasp)

K

kpath() (jarvis.core.kpoints.Kpoints3D method) Kpoints (class in jarvis.io.vasp.inputs) kpoints (jarvis.io.vasp.outputs.Vasprun 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 attribute)

L

labels (jarvis.core.kpoints.Kpoints3D attribute) 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 attribute) 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) loptics() (jarvis.tasks.vasp.vasp.JobFactory method) loptics_optoelectronics() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) lorentzian() (in module jarvis.core.utils)

M

magnetic_moment (jarvis.io.vasp.outputs.Oszicar attribute) MagneticOrdering (class in jarvis.analysis.magnetism.magmom_setup) magnetization() (jarvis.io.vasp.outputs.Outcar method) magorder() (jarvis.tasks.vasp.vasp.JobFactory method) main_band() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_boltz_data() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_elastic() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_hse06_band() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_lepsilon() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_optics_mbj() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_optics_semilocal() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_pbe0_band() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_soc_spillage() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_stm_neg() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) main_stm_pos() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) make_interface() (in module jarvis.analysis.interface.zur) 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 attribute) max_x (jarvis.core.spectrum.Spectrum attribute) 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) 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 attribute) mismatch_strts() (in module jarvis.analysis.interface.zur) monoclinic() (jarvis.core.lattice.Lattice static method)

N

nbands (jarvis.io.vasp.outputs.Outcar attribute) (jarvis.io.vasp.outputs.Vasprun attribute) (jarvis.io.vasp.outputs.Waveder attribute) nbor_list() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method) NeighborsAnalysis (class in jarvis.analysis.structure.neighbors) neigs() (jarvis.io.wannier.outputs.Wannier90eig method) nelect (jarvis.io.vasp.outputs.Outcar attribute) (jarvis.io.vasp.outputs.Waveder attribute) nions (jarvis.io.vasp.outputs.Outcar attribute) nk() (jarvis.io.wannier.outputs.Wannier90eig method)

nkpoints (jarvis.io.vasp.outputs.Vasprun attribute) (jarvis.io.vasp.outputs.Waveder attribute) normalize_vecs() (in module jarvis.analysis.phonon.ir) nspins (jarvis.io.vasp.outputs.Vasprun attribute) num_atoms (jarvis.core.atoms.Atoms attribute) (jarvis.io.vasp.outputs.Vasprun attribute) num_edges (jarvis.core.graphs.Graph attribute) num_modes (jarvis.core.spectrum.Spectrum attribute) num_nodes (jarvis.core.graphs.Graph attribute) num_types (jarvis.io.vasp.outputs.Vasprun attribute)

O

operate_affine() (in module jarvis.analysis.structure.spacegroup) (in module jarvis.core.utils) optb88vdw() (jarvis.tasks.vasp.vasp.GenericIncars method) 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 attribute) parameters (jarvis.core.lattice.Lattice 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_log() (in module jarvis.io.lammps.outputs) parse_material_calculation_folder() (in module jarvis.io.lammps.outputs) parse_nodes_dat() (in module jarvis.io.wanniertools.outputs) 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 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)

phonon_data() (jarvis.io.vasp.outputs.Vasprun method) phonon_eigenvalues (jarvis.io.vasp.outputs.Outcar attribute) 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 attribute) 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 attribute) poisson_ratio (jarvis.analysis.elastic.tensor.ElasticTensor attribute) Poscar (class in jarvis.io.vasp.inputs) Potcar (class in jarvis.io.vasp.inputs) prepare_wien_input() (in module jarvis.io.wien2k.inputs) prim_axis() (jarvis.io.phonopy.inputs.PhonopyInputs method) primitive_atoms (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) projected_atoms_spins_kpoints_bands (jarvis.io.vasp.outputs.Vasprun attribute) projected_spins_kpoints_bands (jarvis.io.vasp.outputs.Vasprun attribute) prototype (jarvis.core.composition.Composition attribute) pymatgen_converter() (jarvis.core.atoms.Atoms method)

Q

QEinfile (class in jarvis.io.qe.inputs) QEout (class in jarvis.io.qe.outputs) qpoint() (in module jarvis.analysis.phonon.force_constants)

quad_mom (jarvis.io.vasp.outputs.Outcar attribute) quantile_regr_predint() (in module jarvis.ai.uncertainty.lgbm_quantile_uncertainty) Queue (class in jarvis.tasks.queue_jobs)

R

raman_data() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) rand_select() (in module jarvis.core.utils) random_colors() (in module jarvis.core.utils) raw_angle_matrix (jarvis.core.atoms.Atoms attribute) raw_distance_matrix (jarvis.core.atoms.Atoms attribute) read() (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_pdb() (in module jarvis.core.pdb_atoms) read_scf() (in module jarvis.io.wien2k.outputs) read_spaghetti_ene() (in module jarvis.io.wien2k.outputs) 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.composition.Composition method) reduce_vectors() (in module jarvis.analysis.interface.zur) reduced_formula (jarvis.core.composition.Composition attribute) refined_atoms (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) 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 attribute) 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.vasp.vasp.VaspJob method) run0() (jarvis.tasks.lammps.templates.templates.GenericInputs method) run_boltztrap() (in module jarvis.tasks.boltztrap.run) run_phonopy() (in module jarvis.tasks.phonopy.run) runjob() (jarvis.tasks.lammps.lammps.LammpsJob method) (jarvis.tasks.vasp.vasp.VaspJob method)

S

save() (jarvis.core.image.Image method) scan() (jarvis.tasks.vasp.vasp.GenericIncars method) semi_core_wt() (jarvis.io.wanniertools.inputs.WTin method) send_keyword_query() (jarvis.db.restapi.Api method) send_query() (jarvis.db.restapi.Api method) setWFPrec() (jarvis.io.vasp.outputs.Wavecar method) simulate() (jarvis.analysis.diffraction.xrd.XRD method) 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.wannier.outputs.WannierHam method)

space_group_number (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) space_group_symbol (jarvis.analysis.structure.spacegroup.Spacegroup3D attribute) 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) spillage() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) step_flow() (jarvis.tasks.vasp.vasp.JobFactory method) stringdict_to_xml() (in module jarvis.core.utils) 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) 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.queue_jobs.Queue method) (jarvis.tasks.vasp.vasp.JobFactory method) (jarvis.tasks.vasp.vasp.VaspJob method)

to_networkx() (jarvis.core.graphs.Graph method) to_string() (jarvis.io.qe.inputs.QEinfile method) total_charge() (jarvis.io.vasp.outputs.Outcar method) total_dos (jarvis.io.vasp.outputs.Vasprun attribute) total_dos() (in module jarvis.io.phonopy.outputs) tria() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method) trib() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)

U

unary_energy() (in module jarvis.analysis.thermodynamics.energetics) uniq_species (jarvis.core.atoms.Atoms attribute) unique_rows_2() (in module jarvis.analysis.structure.spacegroup) universal_ansiotropy_ratio (jarvis.analysis.elastic.tensor.ElasticTensor attribute) 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)

V

vac_potential() (jarvis.io.vasp.outputs.Locpot method) Vacancy (class in jarvis.analysis.defects.vacancy) vacancy_formation_optb88vdw() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) VacuumPadding (class in jarvis.core.atoms) VaspJob (class in jarvis.tasks.vasp.vasp) Vasprun (class in jarvis.io.vasp.outputs)

VaspToApiXmlSchema (class in jarvis.db.vasp_to_xml) vec_angle() (in module jarvis.analysis.interface.zur) vec_area() (in module jarvis.analysis.interface.zur) voigt_modulus (jarvis.analysis.elastic.tensor.ElasticTensor attribute) volume (jarvis.core.atoms.Atoms attribute) (jarvis.core.lattice.Lattice 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) wannier_comparison_plot() (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) 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 attribute) 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) 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_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) (jarvis.db.vasp_to_xml.VaspToApiXmlSchema method) 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)

X

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 attribute)

Z

Z (jarvis.core.specie.Specie attribute)

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