Index

A

active_space_size (castep_outputs.utilities.datatypes.DelocActiveSpace attribute) add_aliases() (in module castep_outputs.utilities.utility) anisotropy (castep_outputs.parsers.magres_file_parser.AtomsInfo attribute) apolar_correction (castep_outputs.utilities.datatypes.SCFContrib attribute) ARG_PARSER (in module castep_outputs.cli.args) aslist() (castep_outputs.utilities.filewrapper.Block method) asstringio() (castep_outputs.utilities.filewrapper.Block method) asymmetry (castep_outputs.parsers.magres_file_parser.AtomsInfo attribute) atom (castep_outputs.parsers.magres_file_parser.UnitsInfo attribute) ATOM_NAME_GRP_RE (in module castep_outputs.utilities.castep_res) ATOM_NAME_RE (in module castep_outputs.utilities.castep_res)

ATOM_RE (in module castep_outputs.utilities.castep_res) ATOMIC_DATA_3VEC (in module castep_outputs.utilities.castep_res) AtomIndex (in module castep_outputs.utilities.datatypes) AtomLabel (class in castep_outputs.processing.processing) AtomPropBlock (in module castep_outputs.utilities.datatypes) atoms (castep_outputs.parsers.cell_param_file_parser.NonLinearConstraint attribute) (castep_outputs.parsers.magres_file_parser.MagresInfo attribute) (castep_outputs.utilities.datatypes.FinalConfig attribute) AtomsInfo (class in castep_outputs.parsers.magres_file_parser) atreg_to_index() (in module castep_outputs.utilities.utility) augmentation_charge_rinner (castep_outputs.utilities.datatypes.PSPotReport attribute)

B

band (castep_outputs.parsers.bands_file_parser.BandsQData attribute) (castep_outputs.utilities.datatypes.BandStructure attribute) (castep_outputs.utilities.datatypes.Occupancies attribute) band_down (castep_outputs.parsers.bands_file_parser.BandsQData attribute) band_up (castep_outputs.parsers.bands_file_parser.BandsQData attribute) BandsFileInfo (class in castep_outputs.parsers.bands_file_parser) BandsQData (class in castep_outputs.parsers.bands_file_parser) BandStructure (class in castep_outputs.utilities.datatypes)

beta (castep_outputs.utilities.datatypes.PSPotTableInfo attribute) beta_radius (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) binary_file_reader() (in module castep_outputs.bin_parsers.fortran_bin_parser) Block (class in castep_outputs.utilities.filewrapper) BondData (in module castep_outputs.utilities.datatypes) BondInfo (class in castep_outputs.utilities.datatypes) branches (castep_outputs.parsers.phonon_dos_file_parser.PhononDosFileInfo attribute) (castep_outputs.parsers.phonon_file_parser.PhononFileInfo attribute) bulk_modulus (castep_outputs.utilities.datatypes.ElasticProperties attribute)

C

CASTEP_FILE_FORMATS (in module castep_outputs.bin_parsers) CASTEP_OUTPUT_NAMES (in module castep_outputs.bin_parsers) castep_outputs module castep_outputs.bin_parsers module castep_outputs.bin_parsers.cst_esp_file_parser module castep_outputs.bin_parsers.fortran_bin_parser module castep_outputs.cli module castep_outputs.cli.args module castep_outputs.cli.castep_outputs_main module castep_outputs.parsers module castep_outputs.parsers.bands_file_parser module castep_outputs.parsers.castep_file_parser module castep_outputs.parsers.cell_param_file_parser module castep_outputs.parsers.efield_file_parser module castep_outputs.parsers.elastic_file_parser module castep_outputs.parsers.err_file_parser module castep_outputs.parsers.hug_file_parser module castep_outputs.parsers.magres_file_parser module castep_outputs.parsers.md_geom_file_parser module castep_outputs.parsers.parse_fmt_files module castep_outputs.parsers.parse_utilities module castep_outputs.parsers.phonon_dos_file_parser module castep_outputs.parsers.phonon_file_parser module castep_outputs.parsers.tddft_file_parser module castep_outputs.parsers.ts_file_parser module castep_outputs.parsers.xrd_sf_file_parser module

castep_outputs.processing module castep_outputs.processing.processing module castep_outputs.utilities module castep_outputs.utilities.castep_res module castep_outputs.utilities.constants module castep_outputs.utilities.datatypes module castep_outputs.utilities.dumpers module castep_outputs.utilities.filewrapper module castep_outputs.utilities.utility module cell (castep_outputs.utilities.datatypes.FinalConfig attribute) cell_angles (castep_outputs.utilities.datatypes.CellInfo attribute) cell_constraints (castep_outputs.utilities.datatypes.ConstraintsReport attribute) CellInfo (class in castep_outputs.utilities.datatypes) centre_electronic (castep_outputs.utilities.datatypes.DipoleTable attribute) centre_positive (castep_outputs.utilities.datatypes.DipoleTable attribute) change (castep_outputs.utilities.datatypes.SCFSection attribute) char_table (castep_outputs.utilities.datatypes.QData attribute) characterisation (castep_outputs.parsers.tddft_file_parser.TDDFTSpectroData attribute) charge (castep_outputs.utilities.datatypes.MullikenInfo attribute) charge_spilling (castep_outputs.utilities.datatypes.PSPotEnergy attribute) chars (castep_outputs.utilities.datatypes.CharTable attribute) CharTable (class in castep_outputs.utilities.datatypes) coarse (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) com_constrained (castep_outputs.utilities.datatypes.ConstraintsReport attribute) ComplexThreeVector (in module castep_outputs.utilities.datatypes) compression (castep_outputs.parsers.hug_file_parser.HugFileInfo attribute) confirmation (castep_outputs.parsers.ts_file_parser.TSFileInfo attribute) constraint_energy (castep_outputs.utilities.datatypes.SCFReport attribute) constraint_mapping (castep_outputs.utilities.datatypes.DelocInternalsTable attribute) constraints (castep_outputs.utilities.datatypes.InternalConstraints attribute) ConstraintsReport (class in castep_outputs.utilities.datatypes) contributions (castep_outputs.utilities.datatypes.SCFDebugInfo attribute) converged (castep_outputs.parsers.tddft_file_parser.TDDFTSpectroData attribute) (castep_outputs.utilities.datatypes.GeomTableElem attribute) coords (castep_outputs.parsers.magres_file_parser.AtomsInfo attribute) (castep_outputs.utilities.datatypes.StandardHeader attribute) core_radius (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) current (castep_outputs.utilities.datatypes.InternalConstraints attribute) cv (castep_outputs.utilities.datatypes.Thermodynamics attribute)

D

de_ion (castep_outputs.utilities.datatypes.GeomTable attribute) debug_info (castep_outputs.utilities.datatypes.SCFReport attribute) DelocActiveSpace (class in castep_outputs.utilities.datatypes) DelocInternalsTable (class in castep_outputs.utilities.datatypes) density_amu (castep_outputs.utilities.datatypes.CellInfo attribute) density_g (castep_outputs.utilities.datatypes.CellInfo attribute) density_residual (castep_outputs.utilities.datatypes.SCFReport attribute) depolarisation (castep_outputs.utilities.datatypes.RamanReport attribute) detail (castep_outputs.utilities.datatypes.PSPotReport attribute) determine_type() (in module castep_outputs.utilities.utility) dipole_corr_energy (castep_outputs.utilities.datatypes.SCFReport attribute)

dipole_direction (castep_outputs.utilities.datatypes.DipoleTable attribute) dipole_magnitude (castep_outputs.utilities.datatypes.DipoleTable attribute) dipoles (castep_outputs.parsers.tddft_file_parser.TDDFTSpectroData attribute) DipoleTable (class in castep_outputs.utilities.datatypes) dir (castep_outputs.parsers.phonon_file_parser.PhononFileQPoint attribute) disk (castep_outputs.utilities.datatypes.MemoryEst attribute) displacement (castep_outputs.utilities.datatypes.Symop attribute) dos (castep_outputs.parsers.phonon_dos_file_parser.PhononDosFileInfo attribute) DOSInfo (class in castep_outputs.parsers.phonon_dos_file_parser) dr_max (castep_outputs.utilities.datatypes.GeomTable attribute) Dumper (in module castep_outputs.utilities.dumpers)

E

E (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) (castep_outputs.parsers.ts_file_parser.TSStructInfo attribute) e (castep_outputs.utilities.datatypes.PSPotTableInfo attribute) (castep_outputs.utilities.datatypes.Thermodynamics attribute) eigenvalue (castep_outputs.parsers.magres_file_parser.AtomsInfo attribute) (castep_outputs.utilities.datatypes.Occupancies attribute) (castep_outputs.utilities.datatypes.PSPotDebugInfo attribute) (castep_outputs.utilities.datatypes.SCFDebugInfo attribute) (castep_outputs.utilities.datatypes.SCFReport attribute) eigenvalues (castep_outputs.parsers.phonon_file_parser.PhononFileQPoint attribute) eigenvector (castep_outputs.parsers.magres_file_parser.AtomsInfo attribute) eigenvectors (castep_outputs.parsers.phonon_file_parser.PhononFileQPoint attribute) ElasticProperties (class in castep_outputs.utilities.datatypes) electronic_entropy_term_ts (castep_outputs.utilities.datatypes.SCFContrib attribute) element (castep_outputs.utilities.datatypes.PSPotReport attribute) EMPTY (in module castep_outputs.utilities.castep_res) energy (castep_outputs.parsers.hug_file_parser.HugFileInfo attribute) (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) (castep_outputs.parsers.tddft_file_parser.TDDFTSpectroData attribute) (castep_outputs.parsers.ts_file_parser.TSStructInfo attribute) (castep_outputs.utilities.datatypes.BandStructure attribute) (castep_outputs.utilities.datatypes.PSPotElecStruct attribute) (castep_outputs.utilities.datatypes.SCFReport attribute) (castep_outputs.utilities.datatypes.TDDFTData attribute)

energy_gain (castep_outputs.utilities.datatypes.SCFReport attribute) ErrFileInfo (class in castep_outputs.parsers.err_file_parser) error (castep_outputs.utilities.datatypes.TDDFTData attribute) esp (castep_outputs.bin_parsers.cst_esp_file_parser.ESPData attribute) ESPData (class in castep_outputs.bin_parsers.cst_esp_file_parser) ewald_energy_const (castep_outputs.utilities.datatypes.SCFContrib attribute) exchange_correlation_energy (castep_outputs.utilities.datatypes.SCFContrib attribute) EXPFNUMBER_RE (in module castep_outputs.utilities.castep_res) EXPNUMBER_RE (in module castep_outputs.utilities.castep_res) extract_parsables() (in module castep_outputs.cli.args)

F

F (castep_outputs.parsers.md_geom_file_parser.MDAtomProps attribute) f (castep_outputs.parsers.phonon_dos_file_parser.GradientInfo attribute) (castep_outputs.utilities.datatypes.Thermodynamics attribute) f_aug (castep_outputs.parsers.xrd_sf_file_parser.XRDSFFileInfo attribute) f_core (castep_outputs.parsers.xrd_sf_file_parser.XRDSFFileInfo attribute) f_iam (castep_outputs.parsers.xrd_sf_file_parser.XRDSFFileInfo attribute) f_max (castep_outputs.utilities.datatypes.GeomTable attribute) f_paw (castep_outputs.parsers.xrd_sf_file_parser.XRDSFFileInfo attribute) f_pp (castep_outputs.parsers.xrd_sf_file_parser.XRDSFFileInfo attribute) f_soft (castep_outputs.parsers.xrd_sf_file_parser.XRDSFFileInfo attribute) fermi_energy (castep_outputs.utilities.datatypes.SCFContrib attribute) (castep_outputs.utilities.datatypes.SCFReport attribute) file (castep_outputs.utilities.filewrapper.Block property) (castep_outputs.utilities.filewrapper.FileWrapper property) file_or_path() (in module castep_outputs.utilities.utility) FileWrapper (class in castep_outputs.utilities.filewrapper) Filters (class in castep_outputs.parsers.castep_file_parser)

final (castep_outputs.utilities.datatypes.SCFSection attribute) final_bulk_modulus (castep_outputs.utilities.datatypes.FinalConfig attribute) final_enthalpy (castep_outputs.utilities.datatypes.FinalConfig attribute) FinalConfig (class in castep_outputs.utilities.datatypes) fine (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) fix (castep_outputs.utilities.datatypes.InitialSpin attribute) fix_data_types() (in module castep_outputs.utilities.utility) flatten_dict() (in module castep_outputs.utilities.utility) FLOAT_RAT_RE (in module castep_outputs.utilities.castep_res) FNUMBER_RE (in module castep_outputs.utilities.castep_res) force (castep_outputs.parsers.md_geom_file_parser.MDAtomProps attribute) freq (castep_outputs.parsers.phonon_dos_file_parser.DOSInfo attribute) frequency (castep_outputs.utilities.datatypes.QData attribute) from_iterable() (castep_outputs.utilities.filewrapper.Block class method) from_re() (castep_outputs.utilities.filewrapper.Block class method) from_str() (castep_outputs.processing.processing.AtomLabel class method) FST_D (in module castep_outputs.utilities.constants)

G

g (castep_outputs.parsers.phonon_dos_file_parser.DOSInfo attribute) gain (castep_outputs.utilities.datatypes.WvfnLineMin attribute) gen_table_re() (in module castep_outputs.utilities.castep_res) GeomTable (class in castep_outputs.utilities.datatypes) GeomTableElem (class in castep_outputs.utilities.datatypes) get_atom_parts() (in module castep_outputs.utilities.castep_res) get_dumpers() (in module castep_outputs.utilities.dumpers)

get_lines() (castep_outputs.utilities.filewrapper.Block class method) get_numbers() (in module castep_outputs.utilities.castep_res) get_only() (in module castep_outputs.utilities.utility) Grad_qf (castep_outputs.parsers.phonon_dos_file_parser.GradientInfo attribute) GradientInfo (class in castep_outputs.parsers.phonon_dos_file_parser) gradients (castep_outputs.parsers.phonon_dos_file_parser.PhononDosFileInfo attribute) grid (castep_outputs.bin_parsers.cst_esp_file_parser.ESPData attribute)

H

h (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) (castep_outputs.parsers.ts_file_parser.TSStructInfo attribute) hamilt_energy (castep_outputs.utilities.datatypes.MDInfo attribute) hartree_energy (castep_outputs.utilities.datatypes.SCFContrib attribute)

HeaderAtomInfo (class in castep_outputs.utilities.datatypes) hubbard_u_correction (castep_outputs.utilities.datatypes.SCFContrib attribute) HugFileInfo (class in castep_outputs.parsers.hug_file_parser) hv (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute)

I

ii (castep_outputs.utilities.datatypes.RamanReport attribute) index (castep_outputs.processing.processing.AtomLabel attribute) (castep_outputs.utilities.datatypes.HeaderAtomInfo attribute) init_de_dstep (castep_outputs.utilities.datatypes.WvfnLineMin attribute) init_energy (castep_outputs.utilities.datatypes.WvfnLineMin attribute) initial (castep_outputs.utilities.datatypes.SCFSection attribute) InitialSpin (class in castep_outputs.utilities.datatypes) InternalConstraints (class in castep_outputs.utilities.datatypes) INTNUMBER_RE (in module castep_outputs.utilities.castep_res)

ionic_charge (castep_outputs.utilities.datatypes.PSPotReport attribute) ionic_constraints (castep_outputs.utilities.datatypes.ConstraintsReport attribute) ions (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) (castep_outputs.parsers.phonon_dos_file_parser.PhononDosFileInfo attribute) (castep_outputs.parsers.phonon_file_parser.PhononFileInfo attribute) ir_active (castep_outputs.utilities.datatypes.QData attribute) ir_intensity (castep_outputs.utilities.datatypes.QData attribute) irrep (castep_outputs.utilities.datatypes.QData attribute) isotropic (castep_outputs.parsers.magres_file_parser.AtomsInfo attribute)

J

j (castep_outputs.utilities.datatypes.PSPotTableInfo attribute)

json_dumper() (in module castep_outputs.utilities.dumpers) json_safe() (in module castep_outputs.utilities.utility)

K

key (castep_outputs.parsers.cell_param_file_parser.NonLinearConstraint attribute) kinetic_eigenvalue (castep_outputs.utilities.datatypes.SCFDebugInfo attribute) (castep_outputs.utilities.datatypes.SCFReport attribute) kinetic_energy (castep_outputs.utilities.datatypes.MDInfo attribute) (castep_outputs.utilities.datatypes.SCFContrib attribute) kpgrp (castep_outputs.utilities.datatypes.BandStructure attribute) KPoint (class in castep_outputs.utilities.datatypes)

kpoint_mp_grid (castep_outputs.utilities.datatypes.KPointsSpec attribute) kpoint_mp_offset (castep_outputs.utilities.datatypes.KPointsSpec attribute) KPointsList (class in castep_outputs.utilities.datatypes) KPointsSpec (class in castep_outputs.utilities.datatypes) kx (castep_outputs.utilities.datatypes.BandStructure attribute) ky (castep_outputs.utilities.datatypes.BandStructure attribute) kz (castep_outputs.utilities.datatypes.BandStructure attribute)

L

l (castep_outputs.utilities.datatypes.PSPotTableInfo attribute) label (castep_outputs.processing.processing.AtomLabel attribute) labelled_floats() (in module castep_outputs.utilities.castep_res) lattice (castep_outputs.parsers.magres_file_parser.MagresInfo attribute) (castep_outputs.parsers.magres_file_parser.UnitsInfo attribute) lattice_parameters (castep_outputs.utilities.datatypes.CellInfo attribute) lattice_vectors (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) (castep_outputs.parsers.ts_file_parser.TSStructInfo attribute)

lattice_velocity (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) length (castep_outputs.utilities.datatypes.BondInfo attribute) level_of_theory (castep_outputs.utilities.datatypes.PSPotReport attribute) lineno (castep_outputs.utilities.filewrapper.Block property) (castep_outputs.utilities.filewrapper.FileWrapper property) local_channel (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) local_pseudopotential_energy (castep_outputs.utilities.datatypes.SCFContrib attribute) log_factory() (in module castep_outputs.utilities.utility) longitudinal_waves (castep_outputs.utilities.datatypes.ElasticProperties attribute)

M

magmom (castep_outputs.utilities.datatypes.InitialSpin attribute) MagresInfo (class in castep_outputs.parsers.magres_file_parser) main() (in module castep_outputs.cli.castep_outputs_main) mass (castep_outputs.utilities.datatypes.HeaderAtomInfo attribute) mat (castep_outputs.utilities.datatypes.PhononSymmetryReport attribute) maximum_deviation_from_symmetry (castep_outputs.utilities.datatypes.SymmetryReport attribute) MDAtomProps (class in castep_outputs.parsers.md_geom_file_parser) MDGeomTimestepInfo (class in castep_outputs.parsers.md_geom_file_parser) MDInfo (class in castep_outputs.utilities.datatypes) medium (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) memory (castep_outputs.utilities.datatypes.MemoryEst attribute) MemoryEst (class in castep_outputs.utilities.datatypes) message (castep_outputs.parsers.err_file_parser.ErrFileInfo attribute) mgga (castep_outputs.bin_parsers.cst_esp_file_parser.ESPData attribute) MINIMISERS (in module castep_outputs.utilities.constants) mix_index (castep_outputs.parsers.cell_param_file_parser.PositionsInfo attribute) module castep_outputs castep_outputs.bin_parsers castep_outputs.bin_parsers.cst_esp_file_parser castep_outputs.bin_parsers.fortran_bin_parser castep_outputs.cli castep_outputs.cli.args castep_outputs.cli.castep_outputs_main castep_outputs.parsers castep_outputs.parsers.bands_file_parser castep_outputs.parsers.castep_file_parser castep_outputs.parsers.cell_param_file_parser castep_outputs.parsers.efield_file_parser castep_outputs.parsers.elastic_file_parser castep_outputs.parsers.err_file_parser castep_outputs.parsers.hug_file_parser castep_outputs.parsers.magres_file_parser castep_outputs.parsers.md_geom_file_parser castep_outputs.parsers.parse_fmt_files castep_outputs.parsers.parse_utilities castep_outputs.parsers.phonon_dos_file_parser castep_outputs.parsers.phonon_file_parser castep_outputs.parsers.tddft_file_parser castep_outputs.parsers.ts_file_parser castep_outputs.parsers.xrd_sf_file_parser castep_outputs.processing castep_outputs.processing.processing castep_outputs.utilities castep_outputs.utilities.castep_res castep_outputs.utilities.constants castep_outputs.utilities.datatypes castep_outputs.utilities.dumpers castep_outputs.utilities.filewrapper castep_outputs.utilities.utility

ms (castep_outputs.parsers.magres_file_parser.MagresInfo attribute) (castep_outputs.parsers.magres_file_parser.UnitsInfo attribute) mul (castep_outputs.utilities.datatypes.CharTable attribute) MullikenInfo (class in castep_outputs.utilities.datatypes)

N

n (castep_outputs.parsers.phonon_dos_file_parser.GradientInfo attribute) (castep_outputs.utilities.datatypes.QData attribute) n_primitives (castep_outputs.utilities.datatypes.SymmetryReport attribute) n_spins (castep_outputs.bin_parsers.cst_esp_file_parser.ESPData attribute) name (castep_outputs.utilities.datatypes.CharTable attribute) (castep_outputs.utilities.filewrapper.Block property) (castep_outputs.utilities.filewrapper.FileWrapper property) nl (castep_outputs.utilities.datatypes.PSPotDebugInfo attribute) no_bands (castep_outputs.utilities.datatypes.SCFDebugInfo attribute) (castep_outputs.utilities.datatypes.SCFReport attribute) non_coulombic_energy_const (castep_outputs.utilities.datatypes.SCFContrib attribute) non_local_energy (castep_outputs.utilities.datatypes.SCFContrib attribute) NonLinearConstraint (class in castep_outputs.parsers.cell_param_file_parser) norm (castep_outputs.utilities.datatypes.PSPotTableInfo attribute)

normalise() (in module castep_outputs.utilities.utility) normalise_key() (in module castep_outputs.utilities.utility) normalise_string() (in module castep_outputs.utilities.utility) num_angles (castep_outputs.utilities.datatypes.DelocInternalsTable attribute) num_bonds (castep_outputs.utilities.datatypes.DelocInternalsTable attribute) num_dihedrals (castep_outputs.utilities.datatypes.DelocInternalsTable attribute) num_dof (castep_outputs.utilities.datatypes.DelocActiveSpace attribute) num_internals (castep_outputs.utilities.datatypes.DelocInternalsTable attribute) num_kpoints (castep_outputs.utilities.datatypes.KPointsList attribute) (castep_outputs.utilities.datatypes.KPointsSpec attribute) num_primitive_internals (castep_outputs.utilities.datatypes.DelocActiveSpace attribute) number_of_cell_constraints (castep_outputs.utilities.datatypes.ConstraintsReport attribute) number_of_ionic_constraints (castep_outputs.utilities.datatypes.ConstraintsReport attribute) number_of_symmetry_operations (castep_outputs.utilities.datatypes.SymmetryReport attribute) NUMBER_RE (in module castep_outputs.utilities.castep_res)

O

Occupancies (class in castep_outputs.utilities.datatypes) occupancy (castep_outputs.utilities.datatypes.Occupancies attribute) occupation (castep_outputs.utilities.datatypes.PSPotElecStruct attribute) opt (castep_outputs.utilities.datatypes.PSPotStrInfo attribute)

orb (castep_outputs.utilities.datatypes.PSPotElecStruct attribute) orbital (castep_outputs.utilities.datatypes.PSPotProj attribute) OutFormats (in module castep_outputs.utilities.constants) overlap (castep_outputs.parsers.tddft_file_parser.TDDFTFileInfo attribute)

P

P (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) PAIR_POTS (in module castep_outputs.utilities.constants) parse_all() (in module castep_outputs.cli.castep_outputs_main) parse_args() (in module castep_outputs.cli.args) parse_bands_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.bands_file_parser) parse_castep_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.castep_file_parser) parse_cell_file() (in module castep_outputs.parsers.cell_param_file_parser) parse_cell_param_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.cell_param_file_parser) parse_chdiff_fmt_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.parse_fmt_files) parse_cst_esp_file() (in module castep_outputs.bin_parsers.cst_esp_file_parser) parse_den_fmt_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.parse_fmt_files) parse_efield_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.efield_file_parser) parse_elastic_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.elastic_file_parser) parse_elf_fmt_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.parse_fmt_files) parse_err_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.err_file_parser) parse_geom_file() (in module castep_outputs.parsers.md_geom_file_parser) parse_hug_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.hug_file_parser) parse_int_or_float() (in module castep_outputs.utilities.utility) parse_kpt_info() (in module castep_outputs.parsers.parse_utilities) parse_magres_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.magres_file_parser) parse_md_file() (in module castep_outputs.parsers.md_geom_file_parser) parse_md_geom_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.md_geom_file_parser) parse_md_geom_frame() (in module castep_outputs.parsers.md_geom_file_parser) parse_param_file() (in module castep_outputs.parsers.cell_param_file_parser) parse_phonon_dos_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.phonon_dos_file_parser) parse_phonon_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.phonon_file_parser) parse_pot_fmt_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.parse_fmt_files) parse_regular_header() (in module castep_outputs.parsers.parse_utilities)

parse_single() (in module castep_outputs.cli.castep_outputs_main) parse_tddft_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.tddft_file_parser) parse_ts_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.ts_file_parser) parse_xrd_sf_file() (in module castep_outputs.parsers) (in module castep_outputs.parsers.xrd_sf_file_parser) ParserFunction (in module castep_outputs.utilities.datatypes) PARSERS (in module castep_outputs.bin_parsers) partial_core_correction (castep_outputs.utilities.datatypes.PSPotReport attribute) Pattern (in module castep_outputs.utilities.castep_res) PhononDosFileInfo (class in castep_outputs.parsers.phonon_dos_file_parser) PhononFileInfo (class in castep_outputs.parsers.phonon_file_parser) PhononFileQPoint (class in castep_outputs.parsers.phonon_file_parser) PhononSymmetryReport (class in castep_outputs.utilities.datatypes) point_group_of_crystal (castep_outputs.utilities.datatypes.SymmetryReport attribute) points (castep_outputs.utilities.datatypes.KPointsList attribute) poisson_ratios (castep_outputs.utilities.datatypes.ElasticProperties attribute) population (castep_outputs.utilities.datatypes.BondInfo attribute) pos (castep_outputs.parsers.cell_param_file_parser.PositionsInfo attribute) position (castep_outputs.parsers.md_geom_file_parser.MDAtomProps attribute) PositionsInfo (class in castep_outputs.parsers.cell_param_file_parser) potential_energy (castep_outputs.utilities.datatypes.MDInfo attribute) potential_energy_total (castep_outputs.utilities.datatypes.SCFContrib attribute) pprint_dumper() (in module castep_outputs.utilities.dumpers) pressure (castep_outputs.parsers.hug_file_parser.HugFileInfo attribute) (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) print (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) print_dumper() (in module castep_outputs.utilities.dumpers) product (castep_outputs.parsers.ts_file_parser.TSFileInfo attribute) proj (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) projectors (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) pseudo_atomic_energy (castep_outputs.utilities.datatypes.PSPotEnergy attribute) pseudopotential_definition (castep_outputs.utilities.datatypes.PSPotReport attribute) PSPotDebugInfo (class in castep_outputs.utilities.datatypes) PSPotElecStruct (class in castep_outputs.utilities.datatypes) PSPotEnergy (class in castep_outputs.utilities.datatypes) PSPotProj (class in castep_outputs.utilities.datatypes) PSPotReport (class in castep_outputs.utilities.datatypes) PSPotStrInfo (class in castep_outputs.utilities.datatypes) PSPotTableInfo (class in castep_outputs.utilities.datatypes) pth (castep_outputs.parsers.phonon_dos_file_parser.GradientInfo attribute) pyyaml_dumper() (in module castep_outputs.utilities.dumpers)

Q

QData (class in castep_outputs.utilities.datatypes) qpt (castep_outputs.parsers.bands_file_parser.BandsQData attribute) (castep_outputs.parsers.phonon_dos_file_parser.GradientInfo attribute) (castep_outputs.utilities.datatypes.KPoint attribute) (castep_outputs.utilities.datatypes.QData attribute)

qpts (castep_outputs.parsers.phonon_file_parser.PhononFileInfo attribute) qvec (castep_outputs.parsers.xrd_sf_file_parser.XRDSFFileInfo attribute)

R

R (castep_outputs.parsers.md_geom_file_parser.MDAtomProps attribute) r_inner (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) raman_active (castep_outputs.utilities.datatypes.QData attribute) raman_intensity (castep_outputs.utilities.datatypes.QData attribute) RamanReport (class in castep_outputs.utilities.datatypes) RATIONAL_RE (in module castep_outputs.utilities.castep_res) rc (castep_outputs.utilities.datatypes.PSPotTableInfo attribute) reagent (castep_outputs.parsers.ts_file_parser.TSFileInfo attribute)

real_lattice (castep_outputs.utilities.datatypes.CellInfo attribute) recip_lattice (castep_outputs.utilities.datatypes.CellInfo attribute) reference_electronic_structure (castep_outputs.utilities.datatypes.PSPotReport attribute) remove_bounds() (castep_outputs.utilities.filewrapper.Block method) rep (castep_outputs.utilities.datatypes.CharTable attribute) rewind() (castep_outputs.utilities.filewrapper.Block method) (castep_outputs.utilities.filewrapper.FileWrapper method) rotation (castep_outputs.utilities.datatypes.Symop attribute) ruamel_dumper() (in module castep_outputs.utilities.dumpers)

S

S (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) s (castep_outputs.utilities.datatypes.Thermodynamics attribute) satisfied (castep_outputs.utilities.datatypes.InternalConstraints attribute) SCFContrib (class in castep_outputs.utilities.datatypes) SCFDebugInfo (class in castep_outputs.utilities.datatypes) SCFReport (class in castep_outputs.utilities.datatypes) SCFSection (class in castep_outputs.utilities.datatypes) scheme (castep_outputs.utilities.datatypes.PSPotTableInfo attribute) shear_modulus (castep_outputs.utilities.datatypes.ElasticProperties attribute) shell (castep_outputs.utilities.datatypes.PSPotProj attribute) SHELL_RE (in module castep_outputs.utilities.castep_res) SHELLS (in module castep_outputs.utilities.constants) SixVector (in module castep_outputs.utilities.datatypes) smax (castep_outputs.utilities.datatypes.GeomTable attribute) SND_D (in module castep_outputs.utilities.constants) solver (castep_outputs.utilities.datatypes.PSPotReport attribute) space_group_of_crystal (castep_outputs.utilities.datatypes.SymmetryReport attribute) spec (castep_outputs.utilities.datatypes.HeaderAtomInfo attribute) species (castep_outputs.parsers.phonon_dos_file_parser.PhononDosFileInfo attribute) (castep_outputs.processing.processing.AtomLabel attribute) SPECIES_RE (in module castep_outputs.utilities.castep_res)

spectroscopic_data (castep_outputs.parsers.tddft_file_parser.TDDFTFileInfo attribute) speed_of_sound (castep_outputs.utilities.datatypes.ElasticProperties attribute) spin (castep_outputs.parsers.cell_param_file_parser.PositionsInfo attribute) (castep_outputs.utilities.datatypes.BandStructure attribute) (castep_outputs.utilities.datatypes.BondInfo attribute) (castep_outputs.utilities.datatypes.InitialSpin attribute) (castep_outputs.utilities.datatypes.MullikenInfo attribute) spin_comp (castep_outputs.parsers.bands_file_parser.BandsQData attribute) spin_sep (castep_outputs.utilities.datatypes.MullikenInfo attribute) stack (castep_outputs.parsers.err_file_parser.ErrFileInfo attribute) stack_dict() (in module castep_outputs.utilities.utility) StandardHeader (class in castep_outputs.utilities.datatypes) steps (castep_outputs.utilities.datatypes.WvfnLineMin attribute) stress (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) string (castep_outputs.utilities.datatypes.PSPotStrInfo attribute) strip_comments() (in module castep_outputs.utilities.utility) SUPPORTED_FORMATS (in module castep_outputs.utilities.dumpers) symmetry_related (castep_outputs.utilities.datatypes.Symop attribute) SymmetryReport (class in castep_outputs.utilities.datatypes) symop (castep_outputs.utilities.datatypes.SymmetryReport attribute) Symop (class in castep_outputs.utilities.datatypes)

T

T (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) t (castep_outputs.utilities.datatypes.Thermodynamics attribute) tag (castep_outputs.processing.processing.AtomLabel attribute) TAG_ALIASES (in module castep_outputs.utilities.constants) TAG_RE (in module castep_outputs.utilities.castep_res) target (castep_outputs.utilities.datatypes.InternalConstraints attribute) TDDFTData (class in castep_outputs.utilities.datatypes) TDDFTFileInfo (class in castep_outputs.parsers.tddft_file_parser) TDDFTOverlap (in module castep_outputs.parsers.tddft_file_parser) TDDFTSpectroData (class in castep_outputs.parsers.tddft_file_parser) temperature (castep_outputs.parsers.hug_file_parser.HugFileInfo attribute) (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) (castep_outputs.utilities.datatypes.MDInfo attribute) tensor (castep_outputs.utilities.datatypes.RamanReport attribute) test (castep_outputs.parsers.ts_file_parser.TSFileInfo attribute) Thermodynamics (class in castep_outputs.utilities.datatypes) ThreeByThreeMatrix (in module castep_outputs.utilities.datatypes) THREEVEC_RE (in module castep_outputs.utilities.castep_res) ThreeVector (in module castep_outputs.utilities.datatypes)

time (castep_outputs.parsers.md_geom_file_parser.MDGeomTimestepInfo attribute) (castep_outputs.utilities.datatypes.MDInfo attribute) (castep_outputs.utilities.datatypes.SCFReport attribute) title (castep_outputs.utilities.datatypes.PhononSymmetryReport attribute) to_type() (in module castep_outputs.utilities.utility) tolerance (castep_outputs.utilities.datatypes.GeomTableElem attribute) total (castep_outputs.utilities.datatypes.MullikenInfo attribute) total_energy (castep_outputs.utilities.datatypes.MDInfo attribute) total_free_energy_e_ts (castep_outputs.utilities.datatypes.SCFContrib attribute) total_ionic (castep_outputs.utilities.datatypes.DipoleTable attribute) total_valence (castep_outputs.utilities.datatypes.DipoleTable attribute) trace (castep_outputs.utilities.datatypes.RamanReport attribute) transverse_waves (castep_outputs.utilities.datatypes.ElasticProperties attribute) TS_TYPES (in module castep_outputs.utilities.constants) TSFileInfo (class in castep_outputs.parsers.ts_file_parser) TSStructInfo (class in castep_outputs.parsers.ts_file_parser) type (castep_outputs.utilities.datatypes.InternalConstraints attribute) (castep_outputs.utilities.datatypes.PSPotDebugInfo attribute) (castep_outputs.utilities.datatypes.PSPotProj attribute) (castep_outputs.utilities.datatypes.TDDFTData attribute)

U

u (castep_outputs.utilities.datatypes.HeaderAtomInfo attribute) unit_cell (castep_outputs.utilities.datatypes.StandardHeader attribute)

units (castep_outputs.parsers.cell_param_file_parser.PositionsInfo attribute) UnitsInfo (class in castep_outputs.parsers.magres_file_parser)

V

V (castep_outputs.parsers.md_geom_file_parser.MDAtomProps attribute) v (castep_outputs.utilities.datatypes.HeaderAtomInfo attribute)

value (castep_outputs.utilities.datatypes.GeomTableElem attribute) velocity (castep_outputs.parsers.md_geom_file_parser.MDAtomProps attribute) volume (castep_outputs.utilities.datatypes.CellInfo attribute)

W

w (castep_outputs.utilities.datatypes.HeaderAtomInfo attribute) wavevectors (castep_outputs.parsers.phonon_file_parser.PhononFileInfo attribute) weight (castep_outputs.parsers.bands_file_parser.BandsQData attribute) (castep_outputs.parsers.cell_param_file_parser.PositionsInfo attribute) (castep_outputs.utilities.datatypes.KPoint attribute)

WvfnLineMin (class in castep_outputs.utilities.datatypes)

X

xc_correction (castep_outputs.utilities.datatypes.SCFContrib attribute)

XRDSFFileInfo (class in castep_outputs.parsers.xrd_sf_file_parser)

Y

young_s_modulus (castep_outputs.utilities.datatypes.ElasticProperties attribute)

Z

zero_point_energy (castep_outputs.utilities.datatypes.Thermodynamics attribute)