Index

A

AsuCell (class in httk.io.cif.cif_parser)

B

basis (httk.io.cif.cif_parser.AsuCell attribute)

basis_precision (httk.io.cif.cif_parser.AsuCell attribute)

C

cartesian (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property) cell (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute) (httk.io.vasp.wavecar.WavecarFile attribute) (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property) cell_floats() (httk.io.vasp.outcar.OutcarFrame method) (httk.io.vasp.OutcarFrame method) cif_exact_token() (in module httk.io.cif.cif_parser) CIF_TAGS (in module httk.io.cif.cif_tags) cifblock_to_asu() (in module httk.io.cif.cif_parser) cifblock_to_mag_asu() (in module httk.io.cif.mcif_parser) CifMeta (class in httk.io.cif.cif_parser) CifTags (class in httk.io.cif.cif_tags) close() (httk.io.optimade_jsonl.TrajectoryJsonlFile method) (httk.io.vasp.outcar.OutcarFile method) (httk.io.vasp.OutcarFile method) (httk.io.vasp.outputs.VASPOutputs method) (httk.io.vasp.VASPOutputs method) (httk.io.vasp.wavecar.WavecarFile method) (httk.io.vasp.xdatcar.XdatcarFile method) (httk.io.vasp.XdatcarFile method)

closed (httk.io.optimade_jsonl.TrajectoryJsonlFile property) (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) (httk.io.vasp.outputs.VASPOutputs property) (httk.io.vasp.VASPOutputs property) (httk.io.vasp.wavecar.WavecarFile property) (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property) coefficients() (httk.io.vasp.wavecar.WavecarFile method) comment (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property) completed (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) completion_evidence (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) contcar (httk.io.vasp.outputs.VASPOutputs property) (httk.io.vasp.VASPOutputs property) coordinate_precision (httk.io.cif.cif_parser.AsuCell attribute) counts (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property)

D

double_precision (httk.io.vasp.wavecar.WavecarFile attribute)

E

eigenvalues (httk.io.vasp.wavecar.WavecarFile attribute) elastic_moduli (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) ElasticModuliBlock (class in httk.io.vasp) (class in httk.io.vasp.outcar) encut (httk.io.vasp.wavecar.WavecarFile attribute) energy_sigma0 (httk.io.vasp.outcar.FinalEnergies attribute) (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute)

energy_without_entropy (httk.io.vasp.outcar.FinalEnergies attribute) (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute) equivalent_atoms (httk.io.cif.cif_parser.AsuCell attribute) esd (httk.io.cif.cif_parser.CifMeta attribute) extract_fourier() (in module httk.io.cif.mcif_parser) extract_fourier_coeffs() (in module httk.io.cif.mcif_parser) extract_parent_q_basis() (in module httk.io.cif.mcif_parser)

F

final (httk.io.vasp.outcar.FinalEnergies attribute) final_energies (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) FinalEnergies (class in httk.io.vasp.outcar) forces (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute) forces_floats() (httk.io.vasp.outcar.OutcarFrame method) (httk.io.vasp.OutcarFrame method) FORMAT (in module httk.io.optimade_jsonl) frame() (httk.io.optimade_jsonl.TrajectoryJsonlFile method) (httk.io.vasp.outcar.OutcarFile method) (httk.io.vasp.OutcarFile method)

frames() (httk.io.optimade_jsonl.TrajectoryJsonlFile method) (httk.io.vasp.outcar.OutcarFile method) (httk.io.vasp.OutcarFile method) (httk.io.vasp.xdatcar.XdatcarFile method) (httk.io.vasp.XdatcarFile method) free_energy (httk.io.vasp.outcar.FinalEnergies attribute) (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute)

H

header (httk.io.optimade_jsonl.TrajectoryJsonlFile property) heading (httk.io.vasp.ElasticModuliBlock attribute) (httk.io.vasp.outcar.ElasticModuliBlock attribute) httk.io module httk.io.cif module httk.io.cif.cif_parser module httk.io.cif.cif_reader module httk.io.cif.cif_tags module httk.io.cif.cif_writer module httk.io.cif.mcif_parser module httk.io.optimade_jsonl module httk.io.vasp module

httk.io.vasp.oszicar module httk.io.vasp.outcar module httk.io.vasp.outputs module httk.io.vasp.poscar_reader module httk.io.vasp.poscar_writer module httk.io.vasp.potcar module httk.io.vasp.volumetric module httk.io.vasp.wavecar module httk.io.vasp.xdatcar module httk.registry.io.io module

I

index (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute) ions_per_type (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) is_sequence() (in module httk.io.cif.cif_writer)

issues (httk.io.optimade_jsonl.TrajectoryJsonlFile property) (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property)

K

kpoints (httk.io.vasp.wavecar.WavecarFile attribute)

L

labels (httk.io.cif.cif_parser.AsuCell attribute) last_frame (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property)

logger (in module httk.io.cif.cif_reader)

M

mag_asus_from_mcif_file() (in module httk.io.cif) (in module httk.io.cif.mcif_parser) magnetic_cartesian_moment (httk.io.cif.cif_tags.CifTags attribute) magnetic_fourier_coeff (httk.io.cif.cif_tags.CifTags attribute) magnetic_fourier_label (httk.io.cif.cif_tags.CifTags attribute) magnetic_ssg_name (httk.io.cif.cif_tags.CifTags attribute) magnetization (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) module httk.io httk.io.cif httk.io.cif.cif_parser httk.io.cif.cif_reader httk.io.cif.cif_tags httk.io.cif.cif_writer httk.io.cif.mcif_parser httk.io.optimade_jsonl httk.io.vasp httk.io.vasp.oszicar httk.io.vasp.outcar httk.io.vasp.outputs httk.io.vasp.poscar_reader httk.io.vasp.poscar_writer httk.io.vasp.potcar httk.io.vasp.volumetric httk.io.vasp.wavecar httk.io.vasp.xdatcar httk.registry.io.io

N

nbands (httk.io.vasp.wavecar.WavecarFile attribute) nframes (httk.io.optimade_jsonl.TrajectoryJsonlFile property) (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property)

nkpts (httk.io.vasp.wavecar.WavecarFile attribute) noncollinear_magnetization (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) nplanewaves (httk.io.vasp.wavecar.WavecarFile attribute) nspins (httk.io.vasp.wavecar.WavecarFile attribute)

O

occupancies (httk.io.cif.cif_parser.AsuCell attribute) occupancies_exact (httk.io.cif.cif_parser.AsuCell attribute) occupancy_precisions (httk.io.cif.cif_parser.AsuCell attribute) occupations (httk.io.vasp.wavecar.WavecarFile attribute) oszicar (httk.io.vasp.outputs.VASPOutputs property) (httk.io.vasp.VASPOutputs property)

outcar (httk.io.vasp.outputs.VASPOutputs property) (httk.io.vasp.VASPOutputs property) OutcarFile (class in httk.io.vasp) (class in httk.io.vasp.outcar) OutcarFrame (class in httk.io.vasp) (class in httk.io.vasp.outcar)

P

parameters (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) parse_asu_cell() (in module httk.io.cif.cif_parser) parse_cif_float() (in module httk.io.cif.cif_parser) parse_cif_fraction() (in module httk.io.cif.cif_parser) parse_cif_int() (in module httk.io.cif.cif_parser) parse_structural_modulation() (in module httk.io.cif.cif_parser) path (httk.io.optimade_jsonl.TrajectoryJsonlFile property) (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property)

poscar (httk.io.vasp.outputs.VASPOutputs property) (httk.io.vasp.VASPOutputs property) positions (httk.io.cif.cif_parser.AsuCell attribute) (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute) positions_exact (httk.io.cif.cif_parser.AsuCell attribute) positions_floats() (httk.io.vasp.outcar.OutcarFrame method) (httk.io.vasp.OutcarFrame method) potcar (httk.io.vasp.outputs.VASPOutputs property) (httk.io.vasp.VASPOutputs property) potcar_titles (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) precision (httk.io.cif.cif_parser.CifMeta attribute)

R

read_cif() (in module httk.io) (in module httk.io.cif) (in module httk.io.cif.cif_reader) read_cif_asus() (in module httk.io.cif) (in module httk.io.cif.cif_parser) read_mcif_asus() (in module httk.io.cif) (in module httk.io.cif.mcif_parser) read_oszicar() (in module httk.io.vasp) (in module httk.io.vasp.oszicar) read_outcar() (in module httk.io.vasp) (in module httk.io.vasp.outcar) read_poscar() (in module httk.io) (in module httk.io.vasp) (in module httk.io.vasp.poscar_reader)

read_potcar_summary() (in module httk.io.vasp) (in module httk.io.vasp.potcar) read_trajectory_jsonl() (in module httk.io.optimade_jsonl) read_wavecar() (in module httk.io.vasp) (in module httk.io.vasp.wavecar) read_xdatcar() (in module httk.io.vasp) (in module httk.io.vasp.xdatcar) record_length (httk.io.vasp.wavecar.WavecarFile attribute) rows (httk.io.vasp.ElasticModuliBlock attribute) (httk.io.vasp.outcar.ElasticModuliBlock attribute)

S

scale (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property) single_asu_from_cif_file() (in module httk.io.cif) (in module httk.io.cif.cif_parser) single_mag_asu_from_mcif_file() (in module httk.io.cif) (in module httk.io.cif.mcif_parser) stress_gpa_voigt() (httk.io.vasp.outcar.OutcarFrame method) (httk.io.vasp.OutcarFrame method) stress_kbar (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute)

stresses() (httk.io.vasp.outcar.OutcarFile method) (httk.io.vasp.OutcarFile method) structural_displacement_label (httk.io.cif.cif_tags.CifTags attribute) structural_occupancy_label (httk.io.cif.cif_tags.CifTags attribute) structural_q (httk.io.cif.cif_tags.CifTags attribute) symbols (httk.io.cif.cif_parser.AsuCell attribute) (httk.io.vasp.xdatcar.XdatcarFile property) (httk.io.vasp.XdatcarFile property)

T

temperature (httk.io.vasp.outcar.OutcarFrame attribute) (httk.io.vasp.OutcarFrame attribute)

TrajectoryJsonlFile (class in httk.io.optimade_jsonl)

V

vasp_xc_tags (in module httk.io.vasp.outcar) VASPOutputs (class in httk.io.vasp) (class in httk.io.vasp.outputs) VERSION (in module httk.io.optimade_jsonl)

version_numbers (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) version_string (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property)

W

WavecarFile (class in httk.io.vasp.wavecar) write_cif() (in module httk.io.cif.cif_writer) write_trajectory_jsonl() (in module httk.io.optimade_jsonl)

write_vasp_volumetric() (in module httk.io.vasp) (in module httk.io.vasp.volumetric) write_wavecar() (in module httk.io.vasp) (in module httk.io.vasp.wavecar)

X

xc (httk.io.vasp.outcar.OutcarFile property) (httk.io.vasp.OutcarFile property) xdatcar (httk.io.vasp.outputs.VASPOutputs property) (httk.io.vasp.VASPOutputs property)

XdatcarFile (class in httk.io.vasp) (class in httk.io.vasp.xdatcar)