Index

A

add_item() (pychemparse.regex_settings.RegexBlueprint method) (pychemparse.regex_settings.RegexSettings method) apply() (pychemparse.regex_request.RegexRequest method)

AvailableBlocksGeneral (class in pychemparse.elements) AvailableBlocksGpaw (class in pychemparse.gpaw_elements) AvailableBlocksOrca (class in pychemparse.orca_elements) AvailableBlocksVasp (class in pychemparse.vasp_elements)

B

Block (class in pychemparse.elements) BlockGpawConvergedAfter (class in pychemparse.gpaw_elements) BlockGpawDipole (class in pychemparse.gpaw_elements) BlockGpawEnergyContributions (class in pychemparse.gpaw_elements) BlockGpawIcon (class in pychemparse.gpaw_elements) BlockGpawOrbitalEnergies (class in pychemparse.gpaw_elements) BlockGpawTiming (class in pychemparse.gpaw_elements) BlockOrcaAbsorptionSpectrumViaTransitionElectricDipoleMoments (class in pychemparse.orca_elements) BlockOrcaAbsorptionSpectrumViaTransitionVelocityDipoleMoments (class in pychemparse.orca_elements) BlockOrcaAcknowledgement (class in pychemparse.orca_elements) BlockOrcaAllRightsReserved (class in pychemparse.orca_elements) BlockOrcaAuxJBasis (class in pychemparse.orca_elements) BlockOrcaCdSpectrum (class in pychemparse.orca_elements) BlockOrcaCdSpectrumViaTransitionElectricDipoleMoments (class in pychemparse.orca_elements) BlockOrcaCdSpectrumViaTransitionVelocityDipoleMoments (class in pychemparse.orca_elements) BlockOrcaCiNebConvergence (class in pychemparse.orca_elements) BlockOrcaContributions (class in pychemparse.orca_elements) BlockOrcaDipoleMoment (class in pychemparse.orca_elements) BlockOrcaErrorMessage (class in pychemparse.orca_elements) BlockOrcaFinalSinglePointEnergy (class in pychemparse.orca_elements) BlockOrcaGeometryConvergence (class in pychemparse.orca_elements) BlockOrcaHurray (class in pychemparse.orca_elements) BlockOrcaHurrayCI (class in pychemparse.orca_elements) BlockOrcaHurrayOptimization (class in pychemparse.orca_elements) BlockOrcaHurrayTS (class in pychemparse.orca_elements) BlockOrcaIcon (class in pychemparse.orca_elements) BlockOrcaInputFile (class in pychemparse.orca_elements) BlockOrcaLibint2 (class in pychemparse.orca_elements) BlockOrcaLibXc (class in pychemparse.orca_elements) BlockOrcaOrbitalBasis (class in pychemparse.orca_elements) BlockOrcaOrbitalEnergies (class in pychemparse.orca_elements) BlockOrcaPathSummaryForNebCi (class in pychemparse.orca_elements) BlockOrcaPathSummaryForNebTs (class in pychemparse.orca_elements) BlockOrcaRotationalSpectrum (class in pychemparse.orca_elements) BlockOrcaScf (class in pychemparse.orca_elements)

BlockOrcaScfConverged (class in pychemparse.orca_elements) BlockOrcaScfType (class in pychemparse.orca_elements) BlockOrcaShark (class in pychemparse.orca_elements) BlockOrcaSoscf (class in pychemparse.orca_elements) BlockOrcaSpectrumType (class in pychemparse.orca_elements) BlockOrcaTddftExcitations (class in pychemparse.orca_elements) BlockOrcaTddftExcitedStatesSinglets (class in pychemparse.orca_elements) BlockOrcaTddftTdaExcitedStates (class in pychemparse.orca_elements) BlockOrcaTerminatedNormally (class in pychemparse.orca_elements) BlockOrcaTimingsForIndividualModules (class in pychemparse.orca_elements) BlockOrcaTotalRunTime (class in pychemparse.orca_elements) BlockOrcaTotalScfEnergy (class in pychemparse.orca_elements) BlockOrcaUnrecognizedHurray (class in pychemparse.orca_elements) BlockOrcaUnrecognizedMessage (class in pychemparse.orca_elements) BlockOrcaUnrecognizedNotification (class in pychemparse.orca_elements) BlockOrcaUnrecognizedScf (class in pychemparse.orca_elements) BlockOrcaUnrecognizedWithHeader (class in pychemparse.orca_elements) BlockOrcaUnrecognizedWithSingeLineHeader (class in pychemparse.orca_elements) BlockOrcaUses (class in pychemparse.orca_elements) BlockOrcaVersion (class in pychemparse.orca_elements) BlockOrcaVibrationalFrequencies (class in pychemparse.orca_elements) BlockOrcaWarnings (class in pychemparse.orca_elements) BlockOrcaWithStandardHeader (class in pychemparse.orca_elements) blocks (pychemparse.elements.AvailableBlocksGeneral attribute) (pychemparse.gpaw_elements.AvailableBlocksGpaw attribute) (pychemparse.orca_elements.AvailableBlocksOrca attribute) (pychemparse.vasp_elements.AvailableBlocksVasp attribute) BlockUnknown (class in pychemparse.elements) BlockVaspFreeEnergyOfTheIonElectronSystem (class in pychemparse.vasp_elements) BlockVaspGeneralTiming (class in pychemparse.vasp_elements) BlockVaspWarning (class in pychemparse.vasp_elements) BlockVaspWithSingleLineHeader (class in pychemparse.vasp_elements) BlockVaspWithStandardHeader (class in pychemparse.vasp_elements) body() (pychemparse.elements.Block method) body_preformat() (pychemparse.elements.Block static method)

C

chem_parse() (in module pychemparse.scripts) chem_parse_cli() (in module pychemparse.scripts) chem_to_html() (in module pychemparse.scripts) chem_to_html_cli() (in module pychemparse.scripts)

clear() (pychemparse.data.Data method) comment (pychemparse.regex_settings.RegexBlueprint attribute) compile() (pychemparse.regex_request.RegexRequest method) copy() (pychemparse.data.Data method) create_html() (pychemparse.file.File method)

D

Data (class in pychemparse.data) data() (pychemparse.elements.BlockUnknown method) (pychemparse.elements.Element method) (pychemparse.elements.Spacer method) (pychemparse.gpaw_elements.BlockGpawConvergedAfter method) (pychemparse.gpaw_elements.BlockGpawDipole method) (pychemparse.gpaw_elements.BlockGpawEnergyContributions method) (pychemparse.gpaw_elements.BlockGpawIcon method) (pychemparse.gpaw_elements.BlockGpawOrbitalEnergies method) (pychemparse.gpaw_elements.BlockGpawTiming method) (pychemparse.orca_elements.BlockOrcaCiNebConvergence method) (pychemparse.orca_elements.BlockOrcaDipoleMoment method) (pychemparse.orca_elements.BlockOrcaErrorMessage method) (pychemparse.orca_elements.BlockOrcaFinalSinglePointEnergy method) (pychemparse.orca_elements.BlockOrcaGeometryConvergence method) (pychemparse.orca_elements.BlockOrcaIcon method) (pychemparse.orca_elements.BlockOrcaOrbitalEnergies method) (pychemparse.orca_elements.BlockOrcaPathSummaryForNebTs method) (pychemparse.orca_elements.BlockOrcaScf method) (pychemparse.orca_elements.BlockOrcaScfConverged method) (pychemparse.orca_elements.BlockOrcaSoscf method) (pychemparse.orca_elements.BlockOrcaSpectrumType method) (pychemparse.orca_elements.BlockOrcaTddftExcitations method) (pychemparse.orca_elements.BlockOrcaTerminatedNormally method) (pychemparse.orca_elements.BlockOrcaTimingsForIndividualModules method) (pychemparse.orca_elements.BlockOrcaTotalRunTime method) (pychemparse.orca_elements.BlockOrcaTotalScfEnergy method) (pychemparse.orca_elements.BlockOrcaVersion method) (pychemparse.orca_elements.BlockOrcaVibrationalFrequencies method) (pychemparse.vasp_elements.BlockVaspFreeEnergyOfTheIonElectronSystem method) (pychemparse.vasp_elements.BlockVaspGeneralTiming method) data_available (pychemparse.elements.Block attribute) (pychemparse.gpaw_elements.BlockGpawConvergedAfter attribute) (pychemparse.gpaw_elements.BlockGpawDipole attribute) (pychemparse.gpaw_elements.BlockGpawEnergyContributions attribute) (pychemparse.gpaw_elements.BlockGpawIcon attribute) (pychemparse.gpaw_elements.BlockGpawOrbitalEnergies attribute) (pychemparse.gpaw_elements.BlockGpawTiming attribute) (pychemparse.orca_elements.BlockOrcaCiNebConvergence attribute) (pychemparse.orca_elements.BlockOrcaDipoleMoment attribute) (pychemparse.orca_elements.BlockOrcaErrorMessage attribute) (pychemparse.orca_elements.BlockOrcaFinalSinglePointEnergy attribute) (pychemparse.orca_elements.BlockOrcaGeometryConvergence attribute) (pychemparse.orca_elements.BlockOrcaIcon attribute) (pychemparse.orca_elements.BlockOrcaOrbitalEnergies attribute) (pychemparse.orca_elements.BlockOrcaPathSummaryForNebTs attribute) (pychemparse.orca_elements.BlockOrcaScf attribute) (pychemparse.orca_elements.BlockOrcaScfConverged attribute) (pychemparse.orca_elements.BlockOrcaSpectrumType attribute) (pychemparse.orca_elements.BlockOrcaTddftExcitations attribute) (pychemparse.orca_elements.BlockOrcaTerminatedNormally attribute) (pychemparse.orca_elements.BlockOrcaTimingsForIndividualModules attribute) (pychemparse.orca_elements.BlockOrcaTotalRunTime attribute) (pychemparse.orca_elements.BlockOrcaTotalScfEnergy attribute) (pychemparse.orca_elements.BlockOrcaVersion attribute) (pychemparse.orca_elements.BlockOrcaVibrationalFrequencies attribute) (pychemparse.vasp_elements.BlockVaspFreeEnergyOfTheIonElectronSystem attribute) (pychemparse.vasp_elements.BlockVaspGeneralTiming attribute)

data_preformat() (pychemparse.elements.Element static method) (pychemparse.elements.Spacer static method) DEFAULT_GPAW_REGEX_FILE (in module pychemparse.regex_settings) DEFAULT_GPAW_REGEX_SETTINGS (in module pychemparse.regex_settings) DEFAULT_ORCA_REGEX_FILE (in module pychemparse.regex_settings) DEFAULT_ORCA_REGEX_SETTINGS (in module pychemparse.regex_settings) DEFAULT_VASP_REGEX_FILE (in module pychemparse.regex_settings) DEFAULT_VASP_REGEX_SETTINGS (in module pychemparse.regex_settings) depth() (pychemparse.elements.Element method) (pychemparse.file.File method)

E

Element (class in pychemparse.elements) extract_data_errors_to_none() (pychemparse.file.File static method) extract_name_header_and_body() (pychemparse.elements.Block method) (pychemparse.gpaw_elements.BlockGpawIcon method) (pychemparse.gpaw_elements.BlockGpawOrbitalEnergies method) (pychemparse.gpaw_elements.BlockGpawTiming method) (pychemparse.orca_elements.BlockOrcaAllRightsReserved method) (pychemparse.orca_elements.BlockOrcaCiNebConvergence method) (pychemparse.orca_elements.BlockOrcaErrorMessage method) (pychemparse.orca_elements.BlockOrcaFinalSinglePointEnergy method) (pychemparse.orca_elements.BlockOrcaGeometryConvergence method) (pychemparse.orca_elements.BlockOrcaHurray method) (pychemparse.orca_elements.BlockOrcaIcon method) (pychemparse.orca_elements.BlockOrcaScfConverged method) (pychemparse.orca_elements.BlockOrcaScfType method) (pychemparse.orca_elements.BlockOrcaSpectrumType method) (pychemparse.orca_elements.BlockOrcaTerminatedNormally method) (pychemparse.orca_elements.BlockOrcaTimingsForIndividualModules method) (pychemparse.orca_elements.BlockOrcaTotalRunTime method) (pychemparse.orca_elements.BlockOrcaWithStandardHeader method) (pychemparse.vasp_elements.BlockVaspWarning method) (pychemparse.vasp_elements.BlockVaspWithStandardHeader method)

extract_raw_data_errors_to_none() (pychemparse.file.File static method) ExtractionError

F

File (class in pychemparse.file)

G

get() (pychemparse.data.Data method) get_blocks() (pychemparse.file.File method) get_data() (pychemparse.file.File method)

get_marked_text() (pychemparse.file.File method) get_ordered_items() (pychemparse.regex_settings.RegexSettings method) get_structure() (pychemparse.elements.Element method) (pychemparse.file.File method)

H

header() (pychemparse.elements.Block method)

header_preformat() (pychemparse.elements.Block static method)

I

initialize() (pychemparse.file.File method)

items (pychemparse.regex_settings.RegexSettings attribute) items() (pychemparse.data.Data method)

K

keys() (pychemparse.data.Data method)

L

load_settings() (pychemparse.regex_settings.RegexSettings method)

M

max_depth() (pychemparse.elements.Element static method) module pychemparse.data pychemparse.elements pychemparse.file pychemparse.gpaw_elements pychemparse.orca_elements pychemparse.regex_request pychemparse.regex_settings pychemparse.scripts pychemparse.units_and_constants pychemparse.vasp_elements

O

order (pychemparse.regex_settings.RegexBlueprint attribute) (pychemparse.regex_settings.RegexSettings attribute)

P

parse_settings() (pychemparse.regex_settings.RegexSettings method) pattern_structure (pychemparse.regex_settings.RegexBlueprint attribute) pattern_texts (pychemparse.regex_settings.RegexBlueprint attribute) pop() (pychemparse.data.Data method) popitem() (pychemparse.data.Data method) process_invalid_name() (pychemparse.elements.Element static method) process_patterns() (pychemparse.file.File method) pychemparse.data module pychemparse.elements module pychemparse.file module

pychemparse.gpaw_elements module pychemparse.orca_elements module pychemparse.regex_request module pychemparse.regex_settings module pychemparse.scripts module pychemparse.units_and_constants module pychemparse.vasp_elements module

R

readable_name() (pychemparse.elements.Block method) (pychemparse.elements.Element method) (pychemparse.gpaw_elements.BlockGpawIcon method) (pychemparse.orca_elements.BlockOrcaCiNebConvergence method) (pychemparse.orca_elements.BlockOrcaHurray method) (pychemparse.orca_elements.BlockOrcaIcon method) (pychemparse.orca_elements.BlockOrcaTimingsForIndividualModules method) (pychemparse.orca_elements.BlockOrcaVersion method)

RegexBlueprint (class in pychemparse.regex_settings) RegexRequest (class in pychemparse.regex_request) RegexSettings (class in pychemparse.regex_settings) register_block() (pychemparse.elements.AvailableBlocksGeneral class method) rewrite_block() (pychemparse.elements.AvailableBlocksGeneral class method)

S

save_as_html() (pychemparse.file.File method) save_as_json() (pychemparse.regex_settings.RegexSettings method) search_elements() (pychemparse.file.File method)

set_order() (pychemparse.regex_settings.RegexSettings method) setdefault() (pychemparse.data.Data method) Spacer (class in pychemparse.elements) specified_class_name (pychemparse.elements.Block attribute)

T

to_dict() (pychemparse.regex_request.RegexRequest method) (pychemparse.regex_settings.RegexBlueprint method) (pychemparse.regex_settings.RegexSettings method) to_html() (pychemparse.elements.Block method) (pychemparse.elements.Element method)

to_list() (pychemparse.regex_settings.RegexBlueprint method) (pychemparse.regex_settings.RegexSettings method) tree() (pychemparse.regex_settings.RegexBlueprint method) (pychemparse.regex_settings.RegexSettings method)

U

update() (pychemparse.data.Data method)

ureg (in module pychemparse.units_and_constants)

V

validate_configuration() (pychemparse.regex_request.RegexRequest method) (pychemparse.regex_settings.RegexBlueprint method) (pychemparse.regex_settings.RegexSettings method)

values() (pychemparse.data.Data method)