JARVIS-Tools
develop
JARVIS-Tools
About
Capabilities
Installation
Using pip
Using conda
Example function
Citing
Module details
Correspondence
Funding support
Code of conduct
Tutorials
How to analyze an atomic structure
How to get RDF, ADF, DDF
How to get XRD paterns
How to make defects
How to setup/analyze DFT calculations using VASP
How to setup a single calculation
How to setup high-throughput calculations
How to plot electronic bandstructure and DOS
How to obtain elastic constants
How to plot generate an STM/STEM image
How to plot generate a dielectric function spectra and solar eff.
How to generate/use electronic Wannier tight binding model
How to generate Fermi-surfaces
How to run BoltzTrap for transport properties
How to make heterostructures/interfaces
How to get IR/Raman spectra
How to get piezoelectic/dielecrric/BEC constants
How to get electric field gradients
How to get work-function of a surface
How to get exfoliation energy of a 2D material
How to run/analyze MD static/dynamic calculation using LAMMPS
How to run calculation
How to analyze data
How to run/analyze DFT static calculation using Quantum espresso
How to setup a single calculation
How to setup high-throughput calculations
How to traing JARVIS-CFID ML models using sklearn/lightgbm
How to train chemical formula only datasets
How to train regression model
How to traing JARVIS-ALIGNN ML models using PyTorch
How to train regression model
How to train classification model
How to use quantum computation algorithms using Qiskit/Tequila/Pennylane
How to generate circuit model
How to run cals. on simulators
How to run cals. on actual quantum computers
Databases
JARVIS-DFT
JARVIS-Formation energy and bandgap
JARVIS-2D Exfoliation energies
JARVIS-MetaGGA (dielectric function and SLME, solar cells)
JARVIS-STM and STEM
JARVIS-WannierTB
JARVIS-Elastic constants
JARVIS-Topological materials (Spin-orbit Spillage)
JARVIS-DFPT (Piezoelectric, IR, Raman, dielectric, BEC)
JARVIS-BoltzTrap (Thermoelectrics coeff, eff. mass)
JARVIS-Magnetic moments
JARVIS-DFPT (Piezoelectric, IR, dielectric)
JARVIS-EFG
JARVIS-PBE0 and HSE06
JARVIS-Heterostructure
JARVIS-EDOS-PDOS
JARVIS-Kpoint and cut-off
JARVIS-FF
Energetics
Elastic constants
Vacancy formation energy
Surface energy and Wulff-plots
Phonon DOS
JARVIS-RAW Files
JARVIS-DFT structure relaxation
JARVIS-DFT Elastic constants/finite difference
JARVIS-WannierTB
JARVIS-STM and STEM
External datasets used for ML training
Materials project dataset
QM9 dataset
OQMD dataset
AFLOW dataset
Polymer genome dataset
COD dataset
OMDB dataset
QMOF dataset
C2DB dataset
HPOV dataset
Gallery
Electronic bandstructure
Phonon bandstructure
STM and STEM image
RDF, ADF, DDF plots
IR spectra
Periodic table trends
Publications
JARVIS-Overview
JARVIS-FF
JARVIS-DFT related
JARVIS-ML related
JARVIS-QC related
JARVIS-QETB related
API Reference
jarvis
Subpackages
jarvis.ai
jarvis.analysis
jarvis.core
jarvis.db
jarvis.io
jarvis.tasks
Package Contents
Functions
Attributes
JARVIS-Tools
Index
Edit on GitHub
Index
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E
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I
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__call__() (jarvis.analysis.interface.zur.ZSLGenerator method)
__getitem__() (jarvis.core.graphs.StructureDataset method)
__len__() (jarvis.core.graphs.StructureDataset method)
__repr__() (jarvis.analysis.defects.vacancy.Vacancy method)
(jarvis.core.atoms.Atoms method)
(jarvis.core.composition.Composition method)
(jarvis.core.graphs.Graph method)
(jarvis.core.kpoints.Kpoints3D method)
(jarvis.io.lammps.inputs.LammpsData method)
(jarvis.io.vasp.inputs.Incar method)
(jarvis.io.vasp.inputs.IndividualPotcarData method)
(jarvis.io.vasp.inputs.Poscar method)
(jarvis.io.vasp.inputs.Potcar method)
__version__ (in module jarvis)
_calculate_lll() (jarvis.core.lattice.Lattice method)
_get_attribute_lookup() (jarvis.core.graphs.StructureDataset static method)
A
a (jarvis.core.lattice.Lattice property)
abc (jarvis.core.lattice.Lattice property)
abs_cap() (in module jarvis.core.lattice)
add_atoms() (in module jarvis.core.atoms)
add_ldau_incar() (in module jarvis.io.vasp.inputs)
add_site() (jarvis.core.atoms.Atoms method)
adjacency_matrix (jarvis.core.graphs.Graph property)
all_band_energies (jarvis.io.vasp.outputs.Outcar property)
all_energies (jarvis.io.vasp.outputs.Vasprun property)
all_forces (jarvis.io.vasp.outputs.Vasprun property)
all_input_parameters (jarvis.io.vasp.outputs.Vasprun property)
all_lda_calcs() (jarvis.tasks.vasp.vasp.JobFactory method)
all_optb88vdw_calcs() (jarvis.tasks.vasp.vasp.JobFactory method)
all_pbe_calcs() (jarvis.tasks.vasp.vasp.JobFactory method)
all_props_eam_alloy() (jarvis.tasks.lammps.lammps.JobFactory method)
all_scan_calcs() (jarvis.tasks.vasp.vasp.JobFactory method)
all_stresses (jarvis.io.vasp.outputs.Vasprun property)
all_structures (jarvis.io.vasp.outputs.Vasprun property)
alpha (jarvis.core.lattice.Lattice property)
amu_gm (in module jarvis.core.atoms)
analyze_log() (in module jarvis.io.lammps.outputs)
ang_cm (in module jarvis.core.atoms)
ang_dist() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
ang_dist_first() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
ang_dist_second() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
angles (jarvis.core.lattice.Lattice property)
Angs_to_Bohr (in module jarvis.io.boltztrap.inputs)
animation() (jarvis.io.phonopy.inputs.PhonopyInputs method)
Api (class in jarvis.db.restapi)
apply_strain() (jarvis.core.atoms.Atoms method)
apply_symmetry_operations() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method)
array_to_string() (in module jarvis.core.utils)
ase_converter() (jarvis.core.atoms.Atoms method)
ase_to_atoms() (in module jarvis.core.atoms)
atom_dgl_multigraph() (jarvis.core.graphs.Graph static method)
atomic_cell_params() (jarvis.io.qe.inputs.QEinfile method)
atomic_fraction (jarvis.core.composition.Composition property)
atomic_fraction_array (jarvis.core.composition.Composition property)
atomic_mass (jarvis.core.specie.Specie property)
atomic_numbers (jarvis.core.atoms.Atoms property)
atomic_numbers_to_symbols() (in module jarvis.core.specie)
atomic_pos() (jarvis.io.qe.inputs.QEinfile method)
atomic_rad (jarvis.core.specie.Specie property)
atomic_species_string() (jarvis.io.qe.inputs.QEinfile method)
Atoms (class in jarvis.core.atoms)
atoms (in module jarvis.tasks.qe.converg)
atoms_to_lammps() (jarvis.io.lammps.inputs.LammpsData method)
atomwise_angle_and_radial_distribution() (jarvis.core.atoms.Atoms method)
atomwise_angle_dist() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
atomwise_radial_dist() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
augment_image() (jarvis.core.image.Image static method)
AUTOA (in module jarvis.io.vasp.outputs)
automatic_length_mesh() (jarvis.core.kpoints.Kpoints3D method)
average_modulus (jarvis.analysis.elastic.tensor.ElasticTensor property)
avg_absorption_coefficient (jarvis.io.vasp.outputs.Vasprun property)
B
b (jarvis.core.lattice.Lattice property)
band_eigvals() (in module jarvis.io.wien2k.outputs)
band_structure() (jarvis.tasks.vasp.vasp.JobFactory method)
band_structure_eigs() (jarvis.io.wannier.outputs.WannierHam method)
bandgap (jarvis.io.vasp.outputs.Outcar property)
bandgap_occupation_tol() (jarvis.io.vasp.outputs.Vasprun method)
bandstruct_eigvals() (jarvis.io.qe.outputs.DataFileSchema method)
bandstructure_plot() (in module jarvis.io.phonopy.outputs)
basic_data() (in module jarvis.db.lammps_to_xml)
BASIC_FEATURES (in module jarvis.core.specie)
bcc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
bctet1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
bctet2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
beta (jarvis.core.lattice.Lattice property)
binary_class_dat() (in module jarvis.ai.pkgs.utils)
black_and_white() (jarvis.core.image.Image method)
bohr_to_ang (in module jarvis.io.qe.outputs)
BoltzTrapOutput (class in jarvis.io.boltztrap.outputs)
bond_angle() (in module jarvis.core.utils)
build_undirected_edgedata() (in module jarvis.core.graphs)
build_xanes_poscar() (in module jarvis.core.atoms)
C
c (jarvis.core.lattice.Lattice property)
calc_structure_data() (in module jarvis.analysis.structure.neighbors)
calc_Tc() (in module jarvis.tasks.qe.super)
calculate_eigenvalues() (jarvis.io.qe.outputs.ProjHamXml method)
calculate_SQ() (jarvis.analysis.solarefficiency.solar.SolarEfficiency method)
canonize_edge() (in module jarvis.core.graphs)
cart_coords() (jarvis.core.lattice.Lattice method)
catenate_potcar_files() (jarvis.io.vasp.inputs.Potcar method)
cauchy_pressure (jarvis.analysis.elastic.tensor.ElasticTensor property)
cder_data (jarvis.io.vasp.outputs.Waveder property)
center() (jarvis.core.atoms.Atoms method)
center_around_origin() (jarvis.core.atoms.Atoms method)
CFID (class in jarvis.ai.descriptors.cfid)
cgcnn_feature_json (in module jarvis.core.specie)
check_array() (in module jarvis.analysis.structure.neighbors)
check_duplicate_coords() (in module jarvis.analysis.structure.spacegroup)
(in module jarvis.core.utils)
check_frac() (jarvis.io.qe.inputs.QEinfile method)
check_hermitian() (jarvis.io.qiskit.inputs.HermitianSolver method)
check_match() (in module jarvis.core.utils)
check_polar (jarvis.core.atoms.Atoms property)
check_url_exists() (in module jarvis.core.utils)
checkIndex() (jarvis.io.vasp.outputs.Wavecar method)
chem_data (in module jarvis.core.specie)
chem_data_magpie (in module jarvis.core.specie)
chern_number_simple() (jarvis.io.wannier.outputs.WannierHam method)
chg_set() (jarvis.io.vasp.outputs.Chgcar method)
Chgcar (class in jarvis.io.vasp.outputs)
chrg_data (in module jarvis.core.specie)
chunks() (in module jarvis.core.utils)
circuit1() (jarvis.core.circuits.QuantumCircuitLibrary method)
circuit2() (jarvis.core.circuits.QuantumCircuitLibrary method)
circuit3() (jarvis.core.circuits.QuantumCircuitLibrary method)
circuit4() (jarvis.core.circuits.QuantumCircuitLibrary method)
circuit5() (jarvis.core.circuits.QuantumCircuitLibrary method)
circuit6() (jarvis.core.circuits.QuantumCircuitLibrary method)
circuit7() (jarvis.core.circuits.QuantumCircuitLibrary method)
classification() (in module jarvis.ai.pkgs.lgbm.classification)
(in module jarvis.ai.pkgs.sklearn.classification)
classification_regression_params() (in module jarvis.ai.pkgs.sklearn.hyper_params)
classify_roc_ml() (in module jarvis.ai.pkgs.sklearn.classification)
collate() (jarvis.core.graphs.StructureDataset static method)
collate_line_graph() (jarvis.core.graphs.StructureDataset static method)
compare_atoms() (in module jarvis.core.atoms)
compare_dft_wann() (jarvis.io.wannier.outputs.WannierHam method)
compliance_tensor (jarvis.analysis.elastic.tensor.ElasticTensor property)
Composition (class in jarvis.core.composition)
composition (jarvis.core.atoms.Atoms property)
compute_bond_cosines() (in module jarvis.core.graphs)
constant_current() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method)
constant_height() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method)
conventional_standard_structure (jarvis.analysis.structure.spacegroup.Spacegroup3D property)
converg_cutoff() (in module jarvis.tasks.qe.converg)
converg_encut() (jarvis.tasks.vasp.vasp.JobFactory method)
converg_kpoint() (jarvis.tasks.vasp.vasp.JobFactory method)
converg_kpoints() (in module jarvis.tasks.qe.converg)
converged (jarvis.io.vasp.outputs.Outcar property)
(jarvis.io.vasp.outputs.Vasprun property)
converged_electronic (jarvis.io.vasp.outputs.Vasprun property)
converged_ionic (jarvis.io.vasp.outputs.Vasprun property)
cos_formula() (in module jarvis.core.utils)
coulomb_matrix() (in module jarvis.ai.descriptors.coulomb)
count_orbs() (jarvis.io.qe.outputs.ProjHamXml method)
crop_from_center() (jarvis.core.image.Image static method)
crop_square() (in module jarvis.core.atoms)
(jarvis.core.image.Image method)
crystal_system (jarvis.analysis.structure.spacegroup.Spacegroup3D property)
cubic() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
(jarvis.core.lattice.Lattice static method)
D
dat (in module jarvis.tasks.qe.master_super)
data() (in module jarvis.db.figshare)
DataFileSchema (class in jarvis.io.qe.outputs)
debye_temperature() (jarvis.analysis.elastic.tensor.ElasticTensor method)
(jarvis.analysis.phonon.dos.PhononDos method)
decide_projection() (jarvis.io.qe.outputs.ProjHamXml method)
decompose_Hamiltonian() (in module jarvis.io.qiskit.inputs)
decorate_T_F() (in module jarvis.io.calphad.write_decorated_poscar)
default_param_dist (in module jarvis.ai.pkgs.lgbm.regression)
delete_all_blobs() (jarvis.db.restapi.Api method)
delete_all_records() (jarvis.db.restapi.Api method)
delete_blob() (jarvis.db.restapi.Api method)
delete_chunks() (jarvis.db.restapi.Api method)
delete_file_by_hash_id() (jarvis.db.restapi.Api method)
density (jarvis.core.atoms.Atoms property)
dfpt() (jarvis.tasks.vasp.vasp.JobFactory method)
dfpt_data (jarvis.io.vasp.outputs.Vasprun property)
dictionary_to_string() (jarvis.io.qe.inputs.QEinfile method)
dielectric_loptics (jarvis.io.vasp.outputs.Vasprun property)
digitize_array() (in module jarvis.core.utils)
dopinglevel_for_excessN() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method)
dos() (jarvis.io.qe.outputs.DataFileSchema method)
(jarvis.io.qe.outputs.ProjHamXml method)
(jarvis.io.wannier.outputs.WannierHam method)
dos_entry (in module jarvis.analysis.phonon.dos)
download_blob() (jarvis.db.restapi.Api method)
dumpjson() (in module jarvis.db.jsonutils)
E
e (in module jarvis.analysis.phonon.dos)
efermi (jarvis.io.qe.outputs.DataFileSchema property)
(jarvis.io.vasp.outputs.Outcar property)
(jarvis.io.vasp.outputs.Vasprun property)
efg() (jarvis.tasks.vasp.vasp.JobFactory method)
efg_raw_tensor (jarvis.io.vasp.outputs.Outcar property)
efg_tensor_diag() (jarvis.io.vasp.outputs.Outcar method)
eigenvalues (jarvis.io.vasp.outputs.Vasprun property)
el_chem_json (in module jarvis.core.specie)
el_chem_json_file (in module jarvis.core.specie)
el_chrg_json (in module jarvis.core.specie)
el_chrg_json_file (in module jarvis.core.specie)
elastic() (jarvis.tasks.vasp.vasp.JobFactory method)
elastic_general() (jarvis.tasks.lammps.templates.templates.GenericInputs method)
elastic_props() (jarvis.io.vasp.outputs.Outcar method)
ElasticTensor (class in jarvis.analysis.elastic.tensor)
electronic_steps (jarvis.io.vasp.outputs.Oszicar property)
element_property() (jarvis.core.specie.Specie method)
elements (jarvis.io.vasp.outputs.Vasprun property)
energy_above_hull() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method)
energy_per_atom (jarvis.io.qe.outputs.DataFileSchema property)
ext_gcd() (in module jarvis.core.utils)
F
fast_norm() (in module jarvis.analysis.interface.zur)
fcc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
feat_names() (in module jarvis.ai.descriptors.cfid)
fermi_surf_2d() (jarvis.io.wannier.outputs.WannierHam method)
fermi_velocities (jarvis.io.vasp.outputs.Vasprun property)
final_energy (jarvis.io.qe.outputs.DataFileSchema property)
(jarvis.io.vasp.outputs.Vasprun property)
final_energy_breakdown (jarvis.io.qe.outputs.DataFileSchema property)
final_structure (jarvis.io.qe.outputs.DataFileSchema property)
find_all_matches() (jarvis.core.lattice.Lattice method)
find_ldau_magmom() (in module jarvis.io.vasp.inputs)
find_matches() (jarvis.core.lattice.Lattice method)
find_nodes() (jarvis.io.wannier.outputs.WannierHam method)
fix_pbc() (in module jarvis.core.atoms)
forces (jarvis.io.qe.outputs.DataFileSchema property)
form_enp() (in module jarvis.analysis.thermodynamics.energetics)
formula (jarvis.core.composition.Composition property)
formula_hull() (in module jarvis.analysis.thermodynamics.energetics)
forward() (jarvis.core.graphs.Standardize method)
fourier_transform2D() (jarvis.core.image.Image method)
frac_coords() (jarvis.core.lattice.Lattice method)
freq_dielectric_tensor() (jarvis.io.vasp.outputs.Outcar method)
from_atoms() (jarvis.core.graphs.Graph static method)
(jarvis.io.vasp.inputs.Potcar static method)
from_cif() (jarvis.core.atoms.Atoms static method)
from_dict() (jarvis.analysis.defects.surface.Surface class method)
(jarvis.analysis.defects.vacancy.Vacancy class method)
(jarvis.core.atoms.Atoms class method)
(jarvis.core.composition.Composition class method)
(jarvis.core.graphs.Graph class method)
(jarvis.core.kpoints.Kpoints3D class method)
(jarvis.core.lattice.Lattice class method)
(jarvis.io.boltztrap.outputs.BoltzTrapOutput class method)
(jarvis.io.lammps.inputs.LammpsData class method)
(jarvis.io.lammps.inputs.LammpsInput class method)
(jarvis.io.qe.outputs.QEout class method)
(jarvis.io.vasp.inputs.Incar class method)
(jarvis.io.vasp.inputs.Poscar class method)
(jarvis.io.vasp.inputs.Potcar class method)
(jarvis.io.vasp.outputs.Chgcar class method)
(jarvis.io.vasp.outputs.Oszicar class method)
(jarvis.io.vasp.outputs.Outcar class method)
(jarvis.io.vasp.outputs.Vasprun class method)
(jarvis.io.wannier.inputs.Wannier90win class method)
(jarvis.io.wannier.outputs.WannierHam class method)
(jarvis.io.wanniertools.inputs.WTin class method)
(jarvis.tasks.lammps.lammps.LammpsJob class method)
(jarvis.tasks.qe.super.SuperCond class method)
(jarvis.tasks.qe.super_tetra.SuperCond class method)
(jarvis.tasks.queue_jobs.Queue class method)
(jarvis.tasks.vasp.vasp.JobFactory class method)
(jarvis.tasks.vasp.vasp.VaspJob class method)
from_file() (jarvis.core.image.Image static method)
(jarvis.io.vasp.inputs.Incar static method)
(jarvis.io.vasp.inputs.IndividualPotcarData method)
(jarvis.io.vasp.inputs.Poscar static method)
from_optimade() (jarvis.core.atoms.OptimadeAdaptor method)
from_parameters() (jarvis.core.lattice.Lattice static method)
from_pdb() (jarvis.core.atoms.Atoms static method)
from_pdb_old() (jarvis.core.atoms.Atoms static method)
from_poscar() (jarvis.core.atoms.Atoms class method)
from_string() (jarvis.core.composition.Composition static method)
(jarvis.io.vasp.inputs.Incar static method)
(jarvis.io.vasp.inputs.IndividualPotcarData method)
(jarvis.io.vasp.inputs.Poscar static method)
from_xyz() (jarvis.core.atoms.Atoms class method)
functional (jarvis.io.qe.outputs.DataFileSchema property)
G
gamma (jarvis.core.lattice.Lattice property)
gaussian() (in module jarvis.core.utils)
gaussian_filter() (jarvis.core.image.Image method)
GaussianProcesses() (in module jarvis.ai.uncertainty.gaussian_process_uncertainty)
gcd() (in module jarvis.core.utils)
gen_sl_transform_matricies() (in module jarvis.analysis.interface.zur)
generate_all_files() (jarvis.io.phonopy.inputs.PhonopyInputs method)
generate_defect() (in module jarvis.analysis.defects.substitutions)
generate_defects() (jarvis.analysis.defects.vacancy.Vacancy method)
generate_kgrid() (in module jarvis.core.kpoints)
generate_kpath() (in module jarvis.core.kpoints)
generate_random_defects() (in module jarvis.analysis.defects.vacancy)
generate_sl_transformation_sets() (jarvis.analysis.interface.zur.ZSLGenerator method)
generate_supercell() (jarvis.io.wannier.outputs.WannierHam method)
GenericIncars (class in jarvis.tasks.vasp.vasp)
GenericInputs (class in jarvis.io.qe.inputs)
(class in jarvis.tasks.lammps.templates.templates)
geometry_optimization() (jarvis.io.qe.inputs.GenericInputs method)
get_2d_lattice() (in module jarvis.core.lattice)
get_all_blobs() (jarvis.db.restapi.Api method)
get_all_distributions (jarvis.analysis.structure.neighbors.NeighborsAnalysis property)
get_all_neighbors() (jarvis.core.atoms.Atoms method)
get_all_template_ids() (jarvis.db.restapi.Api method)
get_all_xmls() (jarvis.db.restapi.Api method)
get_angle() (in module jarvis.core.utils)
get_atom_resolved_dos() (jarvis.io.vasp.outputs.Vasprun method)
get_band_enegies() (jarvis.io.qe.outputs.QEout method)
get_bandstruct() (in module jarvis.io.qiskit.inputs)
get_bandstructure() (jarvis.io.vasp.outputs.Vasprun method)
get_bandstructure_plot() (jarvis.io.wannier.outputs.WannierHam method)
get_blob_angles() (jarvis.core.image.Image static method)
get_center_of_mass() (jarvis.core.atoms.Atoms method)
get_chem_only_descriptors() (in module jarvis.ai.descriptors.cfid)
get_chem_pot() (in module jarvis.io.lammps.outputs)
get_chern_number() (jarvis.io.wanniertools.outputs.WTOut method)
get_chgdescrp_arr (jarvis.core.specie.Specie property)
get_comp_descp() (jarvis.ai.descriptors.cfid.CFID method)
get_conventional_atoms (jarvis.core.atoms.Atoms property)
get_counts() (in module jarvis.core.utils)
get_crystal() (jarvis.io.qe.outputs.ProjHamXml method)
get_data_by_hash_id() (jarvis.db.restapi.Api method)
get_data_by_template_id() (jarvis.db.restapi.Api method)
get_db_info() (in module jarvis.db.figshare)
get_ddf() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
get_descrp_arr (jarvis.core.specie.Specie property)
get_descrp_arr_name() (in module jarvis.core.specie)
get_dft_electron_dos() (jarvis.db.webpages.Webpage method)
get_dft_mbj_dielectric_function() (jarvis.db.webpages.Webpage method)
get_dft_phonon_dos() (jarvis.db.webpages.Webpage method)
get_dft_semilocal_dielectric_function() (jarvis.db.webpages.Webpage method)
get_digitized_feats_hot_encoded() (in module jarvis.core.specie)
get_dir_gap (jarvis.io.vasp.outputs.Vasprun property)
get_dist_cutoffs() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
get_dos() (in module jarvis.io.qiskit.inputs)
get_efermi() (jarvis.io.qe.outputs.QEout method)
get_effective_2d_slab() (jarvis.core.atoms.VacuumPadding method)
get_effective_molecule() (jarvis.core.atoms.VacuumPadding method)
get_ehull_all() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method)
get_eigvals() (in module jarvis.io.tequila.inputs)
get_element_fraction_desc() (in module jarvis.ai.descriptors.elemental)
get_energy_nexus() (in module jarvis.tasks.nexus.qmc)
get_equiv_transformations() (jarvis.analysis.interface.zur.ZSLGenerator method)
get_factors() (in module jarvis.analysis.interface.zur)
(in module jarvis.core.utils)
get_feats_hot_encoded() (in module jarvis.core.specie)
get_ff_eneleast() (in module jarvis.db.figshare)
get_global_workspace_id() (jarvis.db.restapi.Api method)
get_hetero() (in module jarvis.analysis.interface.zur)
get_hetero_type() (in module jarvis.analysis.interface.zur)
get_hk_tb() (in module jarvis.db.figshare)
get_ibz_kp() (jarvis.io.vasp.inputs.Kpoints method)
(jarvis.io.wanniertools.inputs.WTin method)
get_ind() (jarvis.io.wannier.outputs.WannierHam method)
get_indir_gap (jarvis.io.vasp.outputs.Vasprun property)
get_interpolated_data() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method)
get_interpolated_values() (jarvis.core.spectrum.Spectrum method)
get_jid_data() (in module jarvis.db.figshare)
(in module jarvis.tasks.qe.master_super)
get_jvid() (in module jarvis.db.lammps_to_xml)
get_lgbm() (in module jarvis.ai.pkgs.lgbm.regression)
get_lll_reduced_lattice() (jarvis.core.lattice.Lattice method)
get_lll_reduced_structure() (jarvis.core.atoms.Atoms method)
get_mag_ions() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method)
get_mesh_kp() (jarvis.io.vasp.inputs.Kpoints method)
get_minimum_configs() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method)
get_ml_data() (in module jarvis.ai.pkgs.utils)
get_neighbors_cutoffs() (jarvis.core.atoms.Atoms method)
get_nelect() (in module jarvis.io.vasp.inputs)
get_new_coord_for_xyz_sym() (in module jarvis.analysis.structure.spacegroup)
(in module jarvis.core.utils)
get_node_attributes() (in module jarvis.core.specie)
get_optb88vdw_energy() (in module jarvis.analysis.thermodynamics.energetics)
get_optimade_prototype() (jarvis.core.atoms.OptimadeAdaptor method)
get_optimade_species() (jarvis.core.atoms.OptimadeAdaptor method)
get_orbital_derivative_between_states() (jarvis.io.vasp.outputs.Waveder method)
get_orbitals() (in module jarvis.io.wannier.outputs)
get_origin() (jarvis.core.atoms.Atoms method)
get_peak_indices() (jarvis.core.spectrum.Spectrum method)
get_phonon_hr() (in module jarvis.io.phonopy.fcmat2hr)
get_phonon_tb() (in module jarvis.io.phonopy.outputs)
get_plot() (jarvis.analysis.stm.tersoff_hamann.TersoffHamannSTM method)
get_points_in_sphere() (jarvis.core.lattice.Lattice method)
get_porosity() (in module jarvis.io.zeopp.inputs)
get_primitive_atoms (jarvis.core.atoms.Atoms property)
get_projectors_for_formula() (in module jarvis.io.wannier.outputs)
get_pseudo_dft_dict() (in module jarvis.io.nexus.inputs)
get_pseudo_qmc_dict() (in module jarvis.io.nexus.inputs)
get_psp() (jarvis.io.qe.inputs.QEinfile method)
get_rdf() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
get_request_data() (in module jarvis.db.figshare)
get_selective_dyn_decorated_atoms() (in module jarvis.io.calphad.write_decorated_poscar)
get_spacegroup (jarvis.core.atoms.Atoms property)
get_spdf_dos() (jarvis.io.vasp.outputs.Vasprun method)
get_specie_data() (in module jarvis.core.specie)
get_stm_2d_dataset() (in module jarvis.db.figshare)
get_string() (jarvis.core.atoms.Atoms method)
get_structure_data() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
get_supercell_dims() (in module jarvis.core.atoms)
get_surface_area() (in module jarvis.io.zeopp.inputs)
get_tight_binding() (jarvis.io.qe.outputs.ProjHamXml method)
get_total_energy() (jarvis.io.qe.outputs.QEout method)
get_twod_defect_energy() (in module jarvis.analysis.thermodynamics.energetics)
get_unary_qe_tb_energy() (in module jarvis.analysis.thermodynamics.energetics)
get_unique_families() (jarvis.analysis.diffraction.xrd.XRD method)
get_unique_magnetic_structures() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method)
get_wann_electron() (in module jarvis.db.figshare)
get_wann_phonon() (in module jarvis.db.figshare)
get_wien_kpoints() (in module jarvis.io.wien2k.inputs)
get_wyckoff_position_operators() (in module jarvis.analysis.structure.spacegroup)
get_xyz_string (jarvis.core.atoms.Atoms property)
get_z2_index() (jarvis.io.wanniertools.outputs.WTOut method)
get_Zeff() (in module jarvis.io.nexus.inputs)
give_wannier_centers() (jarvis.io.wannier.outputs.Wannier90wout method)
give_wannier_eigs() (jarvis.io.wannier.outputs.Wannier90eig method)
Graph (class in jarvis.core.graphs)
gvectors() (jarvis.io.vasp.outputs.Wavecar method)
H
hartree_to_ev (in module jarvis.io.qe.outputs)
hbar (in module jarvis.analysis.phonon.dos)
head_node() (jarvis.tasks.queue_jobs.Queue method)
heat_capacity() (jarvis.analysis.phonon.dos.PhononDos method)
HermitianSolver (class in jarvis.io.qiskit.inputs)
hex() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
hexagonal() (jarvis.core.lattice.Lattice static method)
high_kpath() (jarvis.core.kpoints.Kpoints3D method)
high_symm_path() (jarvis.core.kpoints.Kpoints3D method)
HighSymmetryKpoint3DFactory (class in jarvis.core.kpoints)
hse06() (jarvis.tasks.vasp.vasp.GenericIncars method)
HSQDTM (in module jarvis.io.vasp.outputs)
I
icm_to_eV (in module jarvis.analysis.phonon.dos)
icm_to_thz (in module jarvis.analysis.phonon.dos)
Image (class in jarvis.core.image)
Incar (class in jarvis.io.vasp.inputs)
indir_gap (jarvis.io.qe.outputs.DataFileSchema property)
IndividualPotcarData (class in jarvis.io.vasp.inputs)
info_z (in module jarvis.core.specie)
initial_structure (jarvis.io.qe.outputs.DataFileSchema property)
interpolated_points() (jarvis.core.kpoints.Kpoints3D method)
inv_lattice() (jarvis.core.lattice.Lattice method)
inv_matrix (jarvis.core.lattice.Lattice property)
ionic_steps (jarvis.io.vasp.outputs.Oszicar property)
ir_intensity() (in module jarvis.analysis.phonon.ir)
ir_intensity_phonopy() (in module jarvis.analysis.phonon.ir)
is_brittle (jarvis.analysis.elastic.tensor.ElasticTensor property)
is_ductile (jarvis.analysis.elastic.tensor.ElasticTensor property)
is_same_vectors() (jarvis.analysis.interface.zur.ZSLGenerator method)
is_spin_orbit (jarvis.io.qe.outputs.DataFileSchema property)
(jarvis.io.vasp.outputs.Vasprun property)
is_spin_orbit() (jarvis.io.vasp.outputs.Chgcar method)
is_spin_polarized (jarvis.io.qe.outputs.DataFileSchema property)
(jarvis.io.vasp.outputs.Vasprun property)
is_spin_polarized() (jarvis.io.vasp.outputs.Chgcar method)
isclose() (jarvis.analysis.topological.spillage.Spillage method)
isfloat() (in module jarvis.analysis.thermodynamics.energetics)
isSocWfc() (jarvis.io.vasp.outputs.Wavecar method)
J
jarvis
module
jarvis.ai
module
jarvis.ai.descriptors
module
jarvis.ai.descriptors.cfid
module
jarvis.ai.descriptors.coulomb
module
jarvis.ai.descriptors.elemental
module
jarvis.ai.gcn
module
jarvis.ai.pkgs
module
jarvis.ai.pkgs.lgbm
module
jarvis.ai.pkgs.lgbm.classification
module
jarvis.ai.pkgs.lgbm.regression
module
jarvis.ai.pkgs.sklearn
module
jarvis.ai.pkgs.sklearn.classification
module
jarvis.ai.pkgs.sklearn.hyper_params
module
jarvis.ai.pkgs.sklearn.regression
module
jarvis.ai.pkgs.utils
module
jarvis.ai.uncertainty
module
jarvis.ai.uncertainty.gaussian_process_uncertainty
module
jarvis.ai.uncertainty.lgbm_quantile_uncertainty
module
jarvis.analysis
module
jarvis.analysis.darkmatter
module
jarvis.analysis.darkmatter.metrics
module
jarvis.analysis.defects
module
jarvis.analysis.defects.substitutions
module
jarvis.analysis.defects.surface
module
jarvis.analysis.defects.vacancy
module
jarvis.analysis.diffraction
module
jarvis.analysis.diffraction.xrd
module
jarvis.analysis.elastic
module
jarvis.analysis.elastic.tensor
module
jarvis.analysis.interface
module
jarvis.analysis.interface.zur
module
jarvis.analysis.magnetism
module
jarvis.analysis.magnetism.magmom_setup
module
jarvis.analysis.periodic
module
jarvis.analysis.periodic.ptable
module
jarvis.analysis.phonon
module
jarvis.analysis.phonon.dos
module
jarvis.analysis.phonon.force_constants
module
jarvis.analysis.phonon.ir
module
jarvis.analysis.solarefficiency
module
jarvis.analysis.solarefficiency.solar
module
jarvis.analysis.stem
module
jarvis.analysis.stem.convolution_apprx
module
jarvis.analysis.stm
module
jarvis.analysis.stm.tersoff_hamann
module
jarvis.analysis.structure
module
jarvis.analysis.structure.neighbors
module
jarvis.analysis.structure.spacegroup
module
jarvis.analysis.thermodynamics
module
jarvis.analysis.thermodynamics.energetics
module
jarvis.analysis.topological
module
jarvis.analysis.topological.spillage
module
jarvis.core
module
jarvis.core.atoms
module
jarvis.core.circuits
module
jarvis.core.composition
module
jarvis.core.graphs
module
jarvis.core.image
module
jarvis.core.kpoints
module
jarvis.core.lattice
module
jarvis.core.specie
module
jarvis.core.spectrum
module
jarvis.core.utils
module
jarvis.db
module
jarvis.db.figshare
module
jarvis.db.jsonutils
module
jarvis.db.lammps_to_xml
module
jarvis.db.qe_to_xml
module
jarvis.db.restapi
module
jarvis.db.webpages
module
jarvis.io
module
jarvis.io.boltztrap
module
jarvis.io.boltztrap.inputs
module
jarvis.io.boltztrap.outputs
module
jarvis.io.calphad
module
jarvis.io.calphad.write_decorated_poscar
module
jarvis.io.lammps
module
jarvis.io.lammps.inputs
module
jarvis.io.lammps.outputs
module
jarvis.io.nexus
module
jarvis.io.nexus.inputs
module
jarvis.io.nexus.outputs
module
jarvis.io.pennylane
module
jarvis.io.pennylane.inputs
module
jarvis.io.phonopy
module
jarvis.io.phonopy.fcmat2hr
module
jarvis.io.phonopy.inputs
module
jarvis.io.phonopy.outputs
module
jarvis.io.prismatic
module
jarvis.io.prismatic.inputs
module
jarvis.io.qe
module
jarvis.io.qe.inputs
module
jarvis.io.qe.outputs
module
jarvis.io.qiskit
module
jarvis.io.qiskit.inputs
module
jarvis.io.tequila
module
jarvis.io.tequila.inputs
module
jarvis.io.vasp
module
jarvis.io.vasp.inputs
module
jarvis.io.vasp.outputs
module
jarvis.io.wannier
module
jarvis.io.wannier.inputs
module
jarvis.io.wannier.outputs
module
jarvis.io.wanniertools
module
jarvis.io.wanniertools.inputs
module
jarvis.io.wanniertools.outputs
module
jarvis.io.wien2k
module
jarvis.io.wien2k.inputs
module
jarvis.io.wien2k.outputs
module
jarvis.io.zeopp
module
jarvis.io.zeopp.inputs
module
jarvis.tasks
module
jarvis.tasks.boltztrap
module
jarvis.tasks.boltztrap.run
module
jarvis.tasks.lammps
module
jarvis.tasks.lammps.lammps
module
jarvis.tasks.lammps.templates
module
jarvis.tasks.lammps.templates.templates
module
jarvis.tasks.nexus
module
jarvis.tasks.nexus.qmc
module
jarvis.tasks.phonopy
module
jarvis.tasks.phonopy.run
module
jarvis.tasks.qe
module
jarvis.tasks.qe.converg
module
jarvis.tasks.qe.master_super
module
jarvis.tasks.qe.qe
module
jarvis.tasks.qe.super
module
jarvis.tasks.qe.super_tetra
module
jarvis.tasks.queue_jobs
module
jarvis.tasks.vasp
module
jarvis.tasks.vasp.vasp
module
jid (in module jarvis.tasks.nexus.qmc)
jid_hull() (in module jarvis.analysis.thermodynamics.energetics)
jids (in module jarvis.tasks.qe.master_super)
,
[1]
job_done (jarvis.io.qe.outputs.QEout property)
JobFactory (class in jarvis.tasks.lammps.lammps)
(class in jarvis.tasks.vasp.vasp)
K
kB (in module jarvis.analysis.phonon.dos)
keys (in module jarvis.core.specie)
kpath() (jarvis.core.kpoints.Kpoints3D method)
Kpoints (class in jarvis.io.vasp.inputs)
kpoints (jarvis.io.vasp.outputs.Vasprun property)
Kpoints3D (class in jarvis.core.kpoints)
kpoints_per_atom() (jarvis.core.kpoints.Kpoints3D method)
kpoints_to_string() (jarvis.io.qe.inputs.QEinfile method)
kpts (jarvis.core.kpoints.Kpoints3D property)
L
labels (jarvis.core.kpoints.Kpoints3D property)
lammps_to_atoms() (jarvis.io.lammps.inputs.LammpsData method)
LammpsData (class in jarvis.io.lammps.inputs)
LammpsInput (class in jarvis.io.lammps.inputs)
LammpsJob (class in jarvis.tasks.lammps.lammps)
lat_angles() (jarvis.core.lattice.Lattice method)
lat_lengths() (jarvis.core.lattice.Lattice method)
Lattice (class in jarvis.core.lattice)
lattice() (jarvis.core.lattice.Lattice method)
lattice_coords_transformer() (in module jarvis.core.lattice)
lattice_points_in_supercell() (jarvis.core.atoms.Atoms method)
lattice_system (jarvis.analysis.structure.spacegroup.Spacegroup3D property)
lda() (jarvis.tasks.vasp.vasp.GenericIncars method)
list_keys() (jarvis.db.webpages.Webpage method)
list_potcar_files() (jarvis.io.vasp.inputs.Potcar method)
loadjson() (in module jarvis.db.jsonutils)
Locpot (class in jarvis.io.vasp.outputs)
long_velocity() (jarvis.analysis.elastic.tensor.ElasticTensor method)
loptics() (jarvis.tasks.vasp.vasp.JobFactory method)
lorentzian() (in module jarvis.core.utils)
lorentzian2() (in module jarvis.core.utils)
M
magnetic_moment (jarvis.io.vasp.outputs.Oszicar property)
MagneticOrdering (class in jarvis.analysis.magnetism.magmom_setup)
magnetization (jarvis.io.qe.outputs.DataFileSchema property)
magnetization() (jarvis.io.vasp.outputs.Outcar method)
magorder() (jarvis.tasks.vasp.vasp.JobFactory method)
make_interface() (in module jarvis.analysis.interface.zur)
make_stm_from_prev_parchg() (in module jarvis.db.figshare)
make_supercell() (jarvis.core.atoms.Atoms method)
make_supercell_matrix() (jarvis.core.atoms.Atoms method)
make_surface() (jarvis.analysis.defects.surface.Surface method)
match_as_dict() (jarvis.analysis.interface.zur.ZSLGenerator method)
matrix (jarvis.core.lattice.Lattice property)
max_x (jarvis.core.spectrum.Spectrum property)
mbj_loptics() (jarvis.tasks.vasp.vasp.JobFactory method)
mcl() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
mclc1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
mclc2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
mclc3() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
mclc4() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
mclc5() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
mean_absolute_deviation() (in module jarvis.ai.pkgs.utils)
melting_temperature_metals (jarvis.analysis.elastic.tensor.ElasticTensor property)
mesh_bands() (jarvis.io.phonopy.inputs.PhonopyInputs method)
mesh_dos() (jarvis.io.phonopy.inputs.PhonopyInputs method)
mesh_irreps() (jarvis.io.phonopy.inputs.PhonopyInputs method)
min_x (jarvis.core.spectrum.Spectrum property)
mismatch_strts() (in module jarvis.analysis.interface.zur)
modify_grid() (jarvis.io.vasp.outputs.Chgcar method)
module
jarvis
jarvis.ai
jarvis.ai.descriptors
jarvis.ai.descriptors.cfid
jarvis.ai.descriptors.coulomb
jarvis.ai.descriptors.elemental
jarvis.ai.gcn
jarvis.ai.pkgs
jarvis.ai.pkgs.lgbm
jarvis.ai.pkgs.lgbm.classification
jarvis.ai.pkgs.lgbm.regression
jarvis.ai.pkgs.sklearn
jarvis.ai.pkgs.sklearn.classification
jarvis.ai.pkgs.sklearn.hyper_params
jarvis.ai.pkgs.sklearn.regression
jarvis.ai.pkgs.utils
jarvis.ai.uncertainty
jarvis.ai.uncertainty.gaussian_process_uncertainty
jarvis.ai.uncertainty.lgbm_quantile_uncertainty
jarvis.analysis
jarvis.analysis.darkmatter
jarvis.analysis.darkmatter.metrics
jarvis.analysis.defects
jarvis.analysis.defects.substitutions
jarvis.analysis.defects.surface
jarvis.analysis.defects.vacancy
jarvis.analysis.diffraction
jarvis.analysis.diffraction.xrd
jarvis.analysis.elastic
jarvis.analysis.elastic.tensor
jarvis.analysis.interface
jarvis.analysis.interface.zur
jarvis.analysis.magnetism
jarvis.analysis.magnetism.magmom_setup
jarvis.analysis.periodic
jarvis.analysis.periodic.ptable
jarvis.analysis.phonon
jarvis.analysis.phonon.dos
jarvis.analysis.phonon.force_constants
jarvis.analysis.phonon.ir
jarvis.analysis.solarefficiency
jarvis.analysis.solarefficiency.solar
jarvis.analysis.stem
jarvis.analysis.stem.convolution_apprx
jarvis.analysis.stm
jarvis.analysis.stm.tersoff_hamann
jarvis.analysis.structure
jarvis.analysis.structure.neighbors
jarvis.analysis.structure.spacegroup
jarvis.analysis.thermodynamics
jarvis.analysis.thermodynamics.energetics
jarvis.analysis.topological
jarvis.analysis.topological.spillage
jarvis.core
jarvis.core.atoms
jarvis.core.circuits
jarvis.core.composition
jarvis.core.graphs
jarvis.core.image
jarvis.core.kpoints
jarvis.core.lattice
jarvis.core.specie
jarvis.core.spectrum
jarvis.core.utils
jarvis.db
jarvis.db.figshare
jarvis.db.jsonutils
jarvis.db.lammps_to_xml
jarvis.db.qe_to_xml
jarvis.db.restapi
jarvis.db.webpages
jarvis.io
jarvis.io.boltztrap
jarvis.io.boltztrap.inputs
jarvis.io.boltztrap.outputs
jarvis.io.calphad
jarvis.io.calphad.write_decorated_poscar
jarvis.io.lammps
jarvis.io.lammps.inputs
jarvis.io.lammps.outputs
jarvis.io.nexus
jarvis.io.nexus.inputs
jarvis.io.nexus.outputs
jarvis.io.pennylane
jarvis.io.pennylane.inputs
jarvis.io.phonopy
jarvis.io.phonopy.fcmat2hr
jarvis.io.phonopy.inputs
jarvis.io.phonopy.outputs
jarvis.io.prismatic
jarvis.io.prismatic.inputs
jarvis.io.qe
jarvis.io.qe.inputs
jarvis.io.qe.outputs
jarvis.io.qiskit
jarvis.io.qiskit.inputs
jarvis.io.tequila
jarvis.io.tequila.inputs
jarvis.io.vasp
jarvis.io.vasp.inputs
jarvis.io.vasp.outputs
jarvis.io.wannier
jarvis.io.wannier.inputs
jarvis.io.wannier.outputs
jarvis.io.wanniertools
jarvis.io.wanniertools.inputs
jarvis.io.wanniertools.outputs
jarvis.io.wien2k
jarvis.io.wien2k.inputs
jarvis.io.wien2k.outputs
jarvis.io.zeopp
jarvis.io.zeopp.inputs
jarvis.tasks
jarvis.tasks.boltztrap
jarvis.tasks.boltztrap.run
jarvis.tasks.lammps
jarvis.tasks.lammps.lammps
jarvis.tasks.lammps.templates
jarvis.tasks.lammps.templates.templates
jarvis.tasks.nexus
jarvis.tasks.nexus.qmc
jarvis.tasks.phonopy
jarvis.tasks.phonopy.run
jarvis.tasks.qe
jarvis.tasks.qe.converg
jarvis.tasks.qe.master_super
jarvis.tasks.qe.qe
jarvis.tasks.qe.super
jarvis.tasks.qe.super_tetra
jarvis.tasks.queue_jobs
jarvis.tasks.vasp
jarvis.tasks.vasp.vasp
monoclinic() (jarvis.core.lattice.Lattice static method)
mp_jv (in module jarvis.db.lammps_to_xml)
my_data (in module jarvis.tasks.qe.master_super)
N
n_qubits() (jarvis.io.qiskit.inputs.HermitianSolver method)
Na (in module jarvis.analysis.phonon.dos)
nbands (jarvis.io.qe.outputs.DataFileSchema property)
(jarvis.io.vasp.outputs.Outcar property)
(jarvis.io.vasp.outputs.Vasprun property)
(jarvis.io.vasp.outputs.Waveder property)
nbor_list() (jarvis.analysis.structure.neighbors.NeighborsAnalysis method)
nearest_neighbor_edges() (in module jarvis.core.graphs)
nedos (jarvis.io.vasp.outputs.Outcar property)
NeighborsAnalysis (class in jarvis.analysis.structure.neighbors)
neigs() (jarvis.io.wannier.outputs.Wannier90eig method)
nelec (jarvis.io.qe.outputs.DataFileSchema property)
nelect (jarvis.io.vasp.outputs.Outcar property)
(jarvis.io.vasp.outputs.Waveder property)
nions (jarvis.io.vasp.outputs.Outcar property)
nk() (jarvis.io.wannier.outputs.Wannier90eig method)
nkpoints (jarvis.io.vasp.outputs.Vasprun property)
(jarvis.io.vasp.outputs.Waveder property)
nkpts (jarvis.io.qe.outputs.DataFileSchema property)
non_prime_kpoints() (in module jarvis.tasks.qe.master_super)
(in module jarvis.tasks.qe.super)
normalize_vecs() (in module jarvis.analysis.phonon.ir)
nspecies (jarvis.core.composition.Composition property)
nspins (jarvis.io.vasp.outputs.Vasprun property)
num_atoms (jarvis.core.atoms.Atoms property)
(jarvis.io.qe.outputs.DataFileSchema property)
(jarvis.io.vasp.outputs.Vasprun property)
num_edges (jarvis.core.graphs.Graph property)
num_modes (jarvis.core.spectrum.Spectrum property)
num_nodes (jarvis.core.graphs.Graph property)
num_types (jarvis.io.vasp.outputs.Vasprun property)
O
operate_affine() (in module jarvis.analysis.structure.spacegroup)
(in module jarvis.core.utils)
optb88vdw() (jarvis.tasks.vasp.vasp.GenericIncars method)
optimade_reduced_formula() (jarvis.core.atoms.OptimadeAdaptor method)
OptimadeAdaptor (class in jarvis.core.atoms)
optimize_geometry() (jarvis.tasks.vasp.vasp.JobFactory method)
orc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
orcc() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
orcf1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
orcf2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
orcf3() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
orci() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
orth() (jarvis.analysis.topological.spillage.Spillage method)
orthorhombic() (jarvis.core.lattice.Lattice static method)
Oszicar (class in jarvis.io.vasp.outputs)
Outcar (class in jarvis.io.vasp.outputs)
overlap_so_spinpol() (jarvis.analysis.topological.spillage.Spillage method)
P
packing_fraction (jarvis.core.atoms.Atoms property)
parameters (jarvis.core.lattice.Lattice property)
parameters_dict() (in module jarvis.ai.pkgs.lgbm.regression)
parse_chern_dat() (in module jarvis.io.wanniertools.outputs)
parse_folder() (in module jarvis.io.lammps.outputs)
parse_full_ff_folder() (in module jarvis.io.lammps.outputs)
parse_lambda() (in module jarvis.tasks.qe.super)
parse_log() (in module jarvis.io.lammps.outputs)
parse_material_calculation_folder() (in module jarvis.db.qe_to_xml)
(in module jarvis.io.lammps.outputs)
parse_nodes_dat() (in module jarvis.io.wanniertools.outputs)
parse_outputs() (jarvis.tasks.qe.qe.QEjob method)
parse_potential_mod() (in module jarvis.io.lammps.outputs)
parse_raman_dat() (in module jarvis.io.vasp.outputs)
parse_wyckoff_csv() (in module jarvis.analysis.structure.spacegroup)
parse_xyz_string() (in module jarvis.analysis.structure.spacegroup)
(in module jarvis.core.utils)
partial_dos_spdf (jarvis.io.vasp.outputs.Vasprun property)
pbe() (jarvis.tasks.vasp.vasp.GenericIncars method)
pbs() (jarvis.tasks.queue_jobs.Queue class method)
peskin_schroeder_constant() (in module jarvis.analysis.darkmatter.metrics)
pettifor_criteria (jarvis.analysis.elastic.tensor.ElasticTensor property)
PhaseDiagram (class in jarvis.analysis.thermodynamics.energetics)
phonon_data() (jarvis.io.vasp.outputs.Vasprun method)
phonon_eigenvalues (jarvis.io.vasp.outputs.Outcar property)
phonon_isotope_scattering() (jarvis.analysis.phonon.dos.PhononDos method)
PhononDos (class in jarvis.analysis.phonon.dos)
phonons() (jarvis.tasks.lammps.lammps.JobFactory method)
phonopy_converter() (jarvis.core.atoms.Atoms method)
PhonopyInputs (class in jarvis.io.phonopy.inputs)
piezoelectric_tensor (jarvis.io.vasp.outputs.Outcar property)
plot() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method)
plot2d2() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method)
plot2d3() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method)
plot3d3() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method)
plot3d4() (jarvis.analysis.thermodynamics.energetics.PhaseDiagram method)
plot_ptable_trend() (in module jarvis.analysis.periodic.ptable)
pmg_to_atoms() (in module jarvis.core.atoms)
point_group_symbol (jarvis.analysis.structure.spacegroup.Spacegroup3D property)
poisson_ratio (jarvis.analysis.elastic.tensor.ElasticTensor property)
Poscar (class in jarvis.io.vasp.inputs)
Potcar (class in jarvis.io.vasp.inputs)
prepare_dgl_batch() (in module jarvis.core.graphs)
prepare_line_graph_batch() (in module jarvis.core.graphs)
prepare_wien_input() (in module jarvis.io.wien2k.inputs)
prim_axis() (jarvis.io.phonopy.inputs.PhonopyInputs method)
primitive_atoms (jarvis.analysis.structure.spacegroup.Spacegroup3D property)
projected_atoms_spins_kpoints_bands (jarvis.io.vasp.outputs.Vasprun property)
projected_spins_kpoints_bands (jarvis.io.vasp.outputs.Vasprun property)
ProjHamXml (class in jarvis.io.qe.outputs)
prototype (jarvis.core.composition.Composition property)
pugh_ratio_voigt (jarvis.analysis.elastic.tensor.ElasticTensor property)
pymatgen_converter() (jarvis.core.atoms.Atoms method)
Q
qe_cmd (in module jarvis.tasks.qe.master_super)
,
[1]
qe_version (jarvis.io.qe.outputs.DataFileSchema property)
QEinfile (class in jarvis.io.qe.inputs)
QEjob (class in jarvis.tasks.qe.qe)
QEout (class in jarvis.io.qe.outputs)
qpoint() (in module jarvis.analysis.phonon.force_constants)
quad_mom (jarvis.io.vasp.outputs.Outcar property)
quantile_regr_predint() (in module jarvis.ai.uncertainty.lgbm_quantile_uncertainty)
QuantumCircuitLibrary (class in jarvis.core.circuits)
Queue (class in jarvis.tasks.queue_jobs)
R
r2scan() (jarvis.tasks.vasp.vasp.GenericIncars method)
rand_select() (in module jarvis.core.utils)
random_colors() (in module jarvis.core.utils)
raw_angle_matrix (jarvis.core.atoms.Atoms property)
raw_distance_matrix (jarvis.core.atoms.Atoms property)
read() (jarvis.io.qe.outputs.ProjHamXml method)
(jarvis.io.vasp.inputs.Kpoints class method)
read_band_energy() (in module jarvis.io.wien2k.outputs)
read_condtens_fixdoping() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method)
read_data() (in module jarvis.io.lammps.outputs)
(jarvis.io.lammps.inputs.LammpsData method)
read_dump() (in module jarvis.io.lammps.outputs)
read_fc() (in module jarvis.analysis.phonon.force_constants)
(in module jarvis.io.phonopy.outputs)
read_file() (jarvis.io.vasp.outputs.Chgcar method)
read_halltens_fixdoping() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method)
read_ham() (jarvis.io.wannier.outputs.WannierHam method)
read_intrans() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method)
read_outputtrans() (jarvis.io.boltztrap.outputs.BoltzTrapOutput method)
read_scf() (in module jarvis.io.wien2k.outputs)
read_spaghetti_ene() (in module jarvis.io.wien2k.outputs)
read_with_cif2cell() (jarvis.core.atoms.Atoms static method)
read_wyckoff_csv() (in module jarvis.analysis.structure.spacegroup)
readBandCoeff() (jarvis.io.vasp.outputs.Wavecar method)
readWFBand() (jarvis.io.vasp.outputs.Wavecar method)
readWFHeader() (jarvis.io.vasp.outputs.Wavecar method)
rec_dict() (in module jarvis.core.utils)
recast_array_on_uniq_array_elements() (in module jarvis.core.utils)
reciprocal_lattice() (jarvis.core.lattice.Lattice method)
reciprocal_lattice_crystallographic() (jarvis.core.lattice.Lattice method)
reduce() (jarvis.core.atoms.OptimadeAdaptor method)
(jarvis.core.composition.Composition method)
reduce_vectors() (in module jarvis.analysis.interface.zur)
reduced_formula (jarvis.core.composition.Composition property)
refined_atoms (jarvis.analysis.structure.spacegroup.Spacegroup3D property)
regr_scores() (in module jarvis.ai.pkgs.utils)
regression() (in module jarvis.ai.pkgs.lgbm.regression)
(in module jarvis.ai.pkgs.sklearn.regression)
rel_angle() (in module jarvis.analysis.interface.zur)
rel_strain() (in module jarvis.analysis.interface.zur)
relax() (jarvis.tasks.lammps.templates.templates.GenericInputs method)
remove_site_by_index() (jarvis.core.atoms.Atoms method)
rescale() (jarvis.core.spectrum.Spectrum method)
reuss_modulus (jarvis.analysis.elastic.tensor.ElasticTensor property)
rgb_to_gray() (jarvis.core.image.Image method)
rhl1() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
rhl2() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
rhombohedral() (jarvis.core.lattice.Lattice static method)
rotate() (jarvis.core.image.Image method)
run() (jarvis.tasks.lammps.lammps.LammpsJob method)
(jarvis.tasks.qe.qe.QEjob method)
(jarvis.tasks.vasp.vasp.VaspJob method)
run0() (jarvis.tasks.lammps.templates.templates.GenericInputs method)
run_boltztrap() (in module jarvis.tasks.boltztrap.run)
run_dir (in module jarvis.tasks.qe.master_super)
,
[1]
run_numpy() (jarvis.io.qiskit.inputs.HermitianSolver method)
run_phonopy() (in module jarvis.tasks.phonopy.run)
run_vqd() (jarvis.io.qiskit.inputs.HermitianSolver method)
run_vqe() (in module jarvis.io.pennylane.inputs)
(jarvis.io.qiskit.inputs.HermitianSolver method)
runjob() (jarvis.tasks.lammps.lammps.LammpsJob method)
(jarvis.tasks.qe.qe.QEjob method)
(jarvis.tasks.qe.super.SuperCond method)
(jarvis.tasks.qe.super_tetra.SuperCond method)
(jarvis.tasks.vasp.vasp.VaspJob method)
Ry_to_ev (in module jarvis.io.boltztrap.inputs)
(in module jarvis.io.boltztrap.outputs)
ryd_to_ev (in module jarvis.io.qe.outputs)
RYTOEV (in module jarvis.io.vasp.outputs)
S
save() (jarvis.core.image.Image method)
scan() (jarvis.tasks.vasp.vasp.GenericIncars method)
search_string (jarvis.core.composition.Composition property)
semi_core_wt() (jarvis.io.wanniertools.inputs.WTin method)
send_keyword_query() (jarvis.db.restapi.Api method)
send_query() (jarvis.db.restapi.Api method)
setup_standardizer() (jarvis.core.graphs.StructureDataset method)
setWFPrec() (jarvis.io.vasp.outputs.Wavecar method)
simple_class_models (in module jarvis.ai.pkgs.sklearn.classification)
simple_regr_models (in module jarvis.ai.pkgs.sklearn.regression)
simulate() (jarvis.analysis.diffraction.xrd.XRD method)
simulate_surface() (jarvis.analysis.stem.convolution_apprx.STEMConv method)
sleep (in module jarvis.tasks.qe.converg)
slme() (jarvis.analysis.solarefficiency.solar.SolarEfficiency method)
slurm() (jarvis.tasks.queue_jobs.Queue class method)
smoothen_spiky_spectrum() (jarvis.core.spectrum.Spectrum method)
soc_spillage() (jarvis.tasks.vasp.vasp.JobFactory method)
SolarEfficiency (class in jarvis.analysis.solarefficiency.solar)
solve_ham() (jarvis.io.qe.outputs.ProjHamXml method)
(jarvis.io.wannier.outputs.WannierHam method)
space_group_number (jarvis.analysis.structure.spacegroup.Spacegroup3D property)
space_group_symbol (jarvis.analysis.structure.spacegroup.Spacegroup3D property)
spacegroup() (jarvis.core.atoms.Atoms method)
Spacegroup3D (class in jarvis.analysis.structure.spacegroup)
spacegroup_data() (jarvis.analysis.structure.spacegroup.Spacegroup3D method)
special_arange() (in module jarvis.analysis.structure.neighbors)
Specie (class in jarvis.core.specie)
Spectrum (class in jarvis.core.spectrum)
Spillage (class in jarvis.analysis.topological.spillage)
Standardize (class in jarvis.core.graphs)
STEMConv (class in jarvis.analysis.stem.convolution_apprx)
step_flow() (jarvis.tasks.vasp.vasp.JobFactory method)
strain_atoms() (jarvis.core.atoms.Atoms method)
stress (jarvis.io.qe.outputs.DataFileSchema property)
stringdict_to_xml() (in module jarvis.core.utils)
StructureDataset (class in jarvis.core.graphs)
submit_job (in module jarvis.tasks.qe.master_super)
SuperCond (class in jarvis.tasks.qe.super)
(class in jarvis.tasks.qe.super_tetra)
superpose_deltas() (jarvis.analysis.stem.convolution_apprx.STEMConv method)
Surface (class in jarvis.analysis.defects.surface)
symmetrically_distinct_miller_indices() (in module jarvis.analysis.structure.spacegroup)
T
tc_mean_field() (jarvis.analysis.magnetism.magmom_setup.MagneticOrdering method)
TersoffHamannSTM (class in jarvis.analysis.stm.tersoff_hamann)
test() (in module jarvis)
tet() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
tetragonal() (jarvis.core.lattice.Lattice static method)
to_dict() (jarvis.analysis.defects.surface.Surface method)
(jarvis.analysis.defects.vacancy.Vacancy method)
(jarvis.analysis.elastic.tensor.ElasticTensor method)
(jarvis.core.atoms.Atoms method)
(jarvis.core.composition.Composition method)
(jarvis.core.graphs.Graph method)
(jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
(jarvis.core.kpoints.Kpoints3D method)
(jarvis.core.lattice.Lattice method)
(jarvis.db.webpages.Webpage method)
(jarvis.io.boltztrap.outputs.BoltzTrapOutput method)
(jarvis.io.lammps.inputs.LammpsData method)
(jarvis.io.lammps.inputs.LammpsInput method)
(jarvis.io.qe.outputs.QEout method)
(jarvis.io.vasp.inputs.Incar method)
(jarvis.io.vasp.inputs.Poscar method)
(jarvis.io.vasp.inputs.Potcar method)
(jarvis.io.vasp.outputs.Chgcar method)
(jarvis.io.vasp.outputs.Oszicar method)
(jarvis.io.vasp.outputs.Outcar method)
(jarvis.io.vasp.outputs.Vasprun method)
(jarvis.io.wannier.inputs.Wannier90win method)
(jarvis.io.wannier.outputs.WannierHam method)
(jarvis.io.wanniertools.inputs.WTin method)
(jarvis.tasks.lammps.lammps.LammpsJob method)
(jarvis.tasks.qe.super.SuperCond method)
(jarvis.tasks.qe.super_tetra.SuperCond method)
(jarvis.tasks.queue_jobs.Queue method)
(jarvis.tasks.vasp.vasp.JobFactory method)
(jarvis.tasks.vasp.vasp.VaspJob method)
to_networkx() (jarvis.core.graphs.Graph method)
to_optimade() (jarvis.core.atoms.OptimadeAdaptor method)
to_string() (jarvis.io.qe.inputs.QEinfile method)
(jarvis.io.vasp.inputs.Poscar method)
total_charge() (jarvis.io.vasp.outputs.Outcar method)
total_dos (jarvis.io.vasp.outputs.Vasprun property)
total_dos() (in module jarvis.io.phonopy.outputs)
TPI (in module jarvis.io.vasp.outputs)
trans_velocity() (jarvis.analysis.elastic.tensor.ElasticTensor method)
tria() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
trib() (jarvis.core.kpoints.HighSymmetryKpoint3DFactory method)
typical_data_ranges (in module jarvis.ai.pkgs.utils)
U
unary_energy() (in module jarvis.analysis.thermodynamics.energetics)
uniq_species (jarvis.core.atoms.Atoms property)
unique_rows_2() (in module jarvis.analysis.structure.spacegroup)
universal_ansiotropy_ratio (jarvis.analysis.elastic.tensor.ElasticTensor property)
update() (jarvis.io.vasp.inputs.Incar method)
update_dict() (in module jarvis.core.utils)
upload_blob() (jarvis.db.restapi.Api method)
upload_jarvisdft_xmls() (jarvis.db.restapi.Api method)
upload_jarvisff_xmls() (jarvis.db.restapi.Api method)
upload_xml_file() (jarvis.db.restapi.Api method)
use_preconverged_kpoints (in module jarvis.tasks.qe.master_super)
V
vac_potential() (jarvis.io.vasp.outputs.Locpot method)
Vacancy (class in jarvis.analysis.defects.vacancy)
VacuumPadding (class in jarvis.core.atoms)
VaspJob (class in jarvis.tasks.vasp.vasp)
Vasprun (class in jarvis.io.vasp.outputs)
vec_angle() (in module jarvis.analysis.interface.zur)
vec_area() (in module jarvis.analysis.interface.zur)
velocity_average() (jarvis.analysis.elastic.tensor.ElasticTensor method)
very_clean() (in module jarvis.tasks.qe.super)
(in module jarvis.tasks.qe.super_tetra)
vibrational_entropy() (jarvis.analysis.phonon.dos.PhononDos method)
voigt_modulus (jarvis.analysis.elastic.tensor.ElasticTensor property)
volume (jarvis.core.atoms.Atoms property)
(jarvis.core.lattice.Lattice property)
volumetric_grid_reshape() (in module jarvis.core.utils)
vrun_structure_to_atoms() (jarvis.io.vasp.outputs.Vasprun method)
W
Wannier90eig (class in jarvis.io.wannier.outputs)
Wannier90win (class in jarvis.io.wannier.inputs)
Wannier90wout (class in jarvis.io.wannier.outputs)
WannierHam (class in jarvis.io.wannier.outputs)
Wavecar (class in jarvis.io.vasp.outputs)
Waveder (class in jarvis.io.vasp.outputs)
Webpage (class in jarvis.db.webpages)
weight (jarvis.core.composition.Composition property)
whereRec() (jarvis.io.vasp.outputs.Wavecar method)
workflow() (jarvis.tasks.vasp.vasp.JobFactory method)
write_cif() (jarvis.core.atoms.Atoms method)
write_energy() (jarvis.io.boltztrap.inputs.WriteInputs method)
write_file() (jarvis.core.kpoints.Kpoints3D method)
(jarvis.io.lammps.inputs.LammpsData method)
(jarvis.io.qe.inputs.QEinfile method)
(jarvis.io.vasp.inputs.Incar method)
(jarvis.io.vasp.inputs.Poscar method)
(jarvis.io.vasp.inputs.Potcar method)
write_hr_win() (jarvis.io.wannier.inputs.Wannier90win method)
write_input() (jarvis.tasks.lammps.lammps.LammpsJob method)
(jarvis.tasks.qe.qe.QEjob method)
write_intrans() (jarvis.io.boltztrap.inputs.WriteInputs method)
write_jobfact() (in module jarvis.tasks.vasp.vasp)
write_jobfact_optb88vdw() (in module jarvis.tasks.vasp.vasp)
write_jobsub_py() (jarvis.tasks.vasp.vasp.VaspJob method)
write_lammps_in() (jarvis.io.lammps.inputs.LammpsInput method)
write_poscar() (jarvis.core.atoms.Atoms method)
write_prismatic_xyz() (in module jarvis.io.prismatic.inputs)
write_qejob() (in module jarvis.tasks.qe.master_super)
write_struct() (jarvis.io.boltztrap.inputs.WriteInputs method)
write_vaspjob() (in module jarvis.tasks.vasp.vasp)
write_win() (jarvis.io.wannier.inputs.Wannier90win method)
write_wt_in() (jarvis.io.wanniertools.inputs.WTin method)
write_xml() (in module jarvis.db.lammps_to_xml)
(in module jarvis.db.qe_to_xml)
write_xyz() (jarvis.core.atoms.Atoms method)
WriteInputs (class in jarvis.io.boltztrap.inputs)
WTin (class in jarvis.io.wanniertools.inputs)
WTOut (class in jarvis.io.wanniertools.outputs)
wulff_normals() (in module jarvis.analysis.defects.surface)
wyckoff_file (in module jarvis.analysis.structure.spacegroup)
X
X (jarvis.core.specie.Specie property)
xml_to_dict() (in module jarvis.core.utils)
(jarvis.io.qe.outputs.DataFileSchema method)
(jarvis.io.vasp.outputs.Vasprun method)
XRD (class in jarvis.analysis.diffraction.xrd)
Y
youngs_modulus (jarvis.analysis.elastic.tensor.ElasticTensor property)
Z
Z (jarvis.core.specie.Specie property)
zoom_interp_2d() (jarvis.core.image.Image method)
ZSLGenerator (class in jarvis.analysis.interface.zur)
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