Index

A

AA (in module atomate2.aims.utils.units) ABINIT_ABIPY_MANAGER_FILE (atomate2.settings.Atomate2Settings attribute) ABINIT_ANADDB_CMD (atomate2.settings.Atomate2Settings attribute) ABINIT_AUTOPARAL (atomate2.settings.Atomate2Settings attribute) ABINIT_CMD (atomate2.settings.Atomate2Settings attribute) ABINIT_COPY_DEPS (atomate2.settings.Atomate2Settings attribute) ABINIT_MAX_RESTARTS (atomate2.settings.Atomate2Settings attribute) ABINIT_MPIRUN_CMD (atomate2.settings.Atomate2Settings attribute) ABINIT_MRGDDB_CMD (atomate2.settings.Atomate2Settings attribute) abs_charge_spilling (atomate2.lobster.schemas.ChargeSpilling attribute) abs_total_spilling (atomate2.lobster.schemas.ChargeSpilling attribute) abspath() (atomate2.utils.file_client.FileClient method) actual_epsilon (atomate2.aims.schemas.task.ConvergenceSummary attribute) add_interpolation_flow() (in module atomate2.vasp.jobs.ferroelectric) add_metadata_to_flow() (in module atomate2.common.powerups) (in module atomate2.cp2k.powerups) (in module atomate2.vasp.powerups) additional_json (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) adsorption_calculations() (in module atomate2.vasp.jobs.adsorption) adsorption_energies (atomate2.vasp.schemas.adsorption.AdsorptionDocument attribute) AdsorptionMaker (class in atomate2.vasp.flows.adsorption) AIMS_CMD (atomate2.settings.Atomate2Settings attribute) aims_objects (atomate2.aims.schemas.task.AimsTaskDoc attribute) aims_version (atomate2.aims.schemas.calculation.Calculation attribute) AimsEosMaker (class in atomate2.aims.flows.eos) AimsObject (class in atomate2.aims.schemas.calculation) all_forces (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.OutputDoc attribute) amset (in module atomate2.amset.schemas) AMSET_SETTINGS_UPDATE (atomate2.settings.Atomate2Settings attribute) AmsetMaker (class in atomate2.amset.jobs) AMU (in module atomate2.aims.utils.units) analysis (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) analyze_free_energy() (in module atomate2.common.jobs.qha) AnharmonicityMaker (class in atomate2.aims.flows.anharmonicity) antibonding (atomate2.lobster.schemas.BondsInfo attribute) apply_strain_to_structure() (in module atomate2.common.jobs.eos) as_formation_energy_diagram() (atomate2.common.schemas.defects.FormationEnergyDiagramDocument method) ase_calculator() (in module atomate2.forcefields.utils) asked_epsilon (atomate2.aims.schemas.task.ConvergenceSummary attribute) assimilate() (atomate2.cp2k.drones.Cp2kDrone method) (atomate2.qchem.drones.QChemDrone method) (atomate2.vasp.drones.VaspDrone method) atomate2.abinit module atomate2.abinit.flows module atomate2.abinit.jobs module atomate2.abinit.schemas module atomate2.abinit.sets module atomate2.abinit.utils module atomate2.aims module atomate2.aims.files module atomate2.aims.flows module atomate2.aims.flows.anharmonicity module atomate2.aims.flows.core module atomate2.aims.flows.elastic module atomate2.aims.flows.eos module atomate2.aims.flows.gw module atomate2.aims.flows.phonons module atomate2.aims.jobs module atomate2.aims.jobs.base module atomate2.aims.jobs.convergence module atomate2.aims.jobs.core module atomate2.aims.jobs.magnetism module atomate2.aims.jobs.phonons module atomate2.aims.run module atomate2.aims.schemas module atomate2.aims.schemas.calculation module atomate2.aims.schemas.task module atomate2.aims.utils module atomate2.aims.utils.bands module atomate2.aims.utils.common module atomate2.aims.utils.units module atomate2.amset module atomate2.amset.files module atomate2.amset.jobs module atomate2.amset.run module atomate2.amset.schemas module atomate2.cli module atomate2.common module atomate2.common.analysis module atomate2.common.analysis.elastic module atomate2.common.builders module atomate2.common.builders.magnetism module atomate2.common.files module atomate2.common.flows module atomate2.common.flows.anharmonicity module atomate2.common.flows.defect module atomate2.common.flows.elastic module atomate2.common.flows.electrode module atomate2.common.flows.eos module atomate2.common.flows.gruneisen module atomate2.common.flows.magnetism module atomate2.common.flows.mpmorph module atomate2.common.flows.phonons module atomate2.common.flows.qha module atomate2.common.jobs module atomate2.common.jobs.anharmonicity module atomate2.common.jobs.defect module atomate2.common.jobs.elastic module atomate2.common.jobs.electrode module atomate2.common.jobs.eos module atomate2.common.jobs.gruneisen module atomate2.common.jobs.magnetism module atomate2.common.jobs.mpmorph module atomate2.common.jobs.phonons module atomate2.common.jobs.qha module atomate2.common.jobs.utils module atomate2.common.powerups module atomate2.common.schemas module atomate2.common.schemas.anharmonicity module atomate2.common.schemas.cclib module atomate2.common.schemas.defects module atomate2.common.schemas.elastic module atomate2.common.schemas.gruneisen module atomate2.common.schemas.magnetism module atomate2.common.schemas.phonons module atomate2.common.schemas.qha module atomate2.common.utils module atomate2.cp2k module atomate2.cp2k.builders module atomate2.cp2k.drones module atomate2.cp2k.files module atomate2.cp2k.flows module atomate2.cp2k.flows.core module atomate2.cp2k.jobs module atomate2.cp2k.jobs.base module atomate2.cp2k.jobs.core module atomate2.cp2k.powerups module atomate2.cp2k.run module atomate2.cp2k.schemas module

atomate2.cp2k.schemas.calc_types module atomate2.cp2k.schemas.calc_types.enums module atomate2.cp2k.schemas.calc_types.utils module atomate2.cp2k.schemas.calculation module atomate2.cp2k.schemas.task module atomate2.cp2k.sets module atomate2.cp2k.sets.base module atomate2.cp2k.sets.core module atomate2.forcefields module atomate2.forcefields.flows module atomate2.forcefields.flows.elastic module atomate2.forcefields.flows.eos module atomate2.forcefields.flows.gruneisen module atomate2.forcefields.flows.mpmorph module atomate2.forcefields.flows.phonons module atomate2.forcefields.flows.qha module atomate2.forcefields.flows.relax module atomate2.forcefields.jobs module atomate2.forcefields.md module atomate2.forcefields.schemas module atomate2.forcefields.utils module atomate2.lobster module atomate2.lobster.files module atomate2.lobster.jobs module atomate2.lobster.run module atomate2.lobster.schemas module atomate2.qchem module atomate2.qchem.drones module atomate2.qchem.files module atomate2.qchem.flows module atomate2.qchem.flows.core module atomate2.qchem.jobs module atomate2.qchem.jobs.base module atomate2.qchem.jobs.core module atomate2.qchem.run module atomate2.qchem.sets module atomate2.qchem.sets.base module atomate2.qchem.sets.core module atomate2.settings module atomate2.utils module atomate2.utils.datetime module atomate2.utils.file_client module atomate2.utils.log module atomate2.utils.path module atomate2.utils.testing module atomate2.utils.testing.vasp module atomate2.vasp module atomate2.vasp.builders module atomate2.vasp.builders.elastic module atomate2.vasp.drones module atomate2.vasp.files module atomate2.vasp.flows module atomate2.vasp.flows.adsorption module atomate2.vasp.flows.amset module atomate2.vasp.flows.core module atomate2.vasp.flows.defect module atomate2.vasp.flows.elastic module atomate2.vasp.flows.electrode module atomate2.vasp.flows.elph module atomate2.vasp.flows.eos module atomate2.vasp.flows.ferroelectric module atomate2.vasp.flows.gruneisen module atomate2.vasp.flows.lobster module atomate2.vasp.flows.matpes module atomate2.vasp.flows.md module atomate2.vasp.flows.mp module atomate2.vasp.flows.mpmorph module atomate2.vasp.flows.mvl module atomate2.vasp.flows.phonons module atomate2.vasp.flows.qha module atomate2.vasp.jobs module atomate2.vasp.jobs.adsorption module atomate2.vasp.jobs.amset module atomate2.vasp.jobs.base module atomate2.vasp.jobs.core module atomate2.vasp.jobs.defect module atomate2.vasp.jobs.elastic module atomate2.vasp.jobs.elph module atomate2.vasp.jobs.eos module atomate2.vasp.jobs.ferroelectric module atomate2.vasp.jobs.lobster module atomate2.vasp.jobs.matpes module atomate2.vasp.jobs.md module atomate2.vasp.jobs.mp module atomate2.vasp.jobs.mpmorph module atomate2.vasp.jobs.mvl module atomate2.vasp.jobs.phonons module atomate2.vasp.powerups module atomate2.vasp.run module atomate2.vasp.schemas module atomate2.vasp.schemas.adsorption module atomate2.vasp.schemas.defect module atomate2.vasp.schemas.elph module atomate2.vasp.schemas.ferroelectric module atomate2.vasp.schemas.md module atomate2.vasp.sets module atomate2.vasp.sets.base module atomate2.vasp.sets.core module atomate2.vasp.sets.defect module atomate2.vasp.sets.eos module atomate2.vasp.sets.matpes module atomate2.vasp.sets.mp module atomate2.vasp.sets.mpmorph module atomate2_version (atomate2.lobster.schemas.LobsterTaskDocument attribute) atomic_kind_info (atomate2.cp2k.schemas.calculation.CalculationInput attribute) (atomate2.cp2k.schemas.task.InputSummary attribute) atomic_kinds (atomate2.cp2k.schemas.task.AtomicKindSummary attribute) atomic_steps (atomate2.aims.schemas.calculation.CalculationOutput attribute) attributes (atomate2.common.schemas.cclib.TaskDocument attribute) author (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) auto_fileclient() (in module atomate2.utils.file_client) auxiliary_basis (atomate2.cp2k.schemas.task.AtomicKind attribute) average_gruneisen (atomate2.common.schemas.gruneisen.GruneisenDerivedProperties attribute)

B

bader (atomate2.cp2k.schemas.calculation.Calculation attribute) band_gap (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) band_gaps (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) band_overlaps (atomate2.lobster.schemas.LobsterTaskDocument attribute) band_overlaps_analysis (atomate2.lobster.schemas.CalcQualitySummary attribute) bandgap (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.OutputDoc attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) BANDGAP_TOL (atomate2.settings.Atomate2Settings attribute) bandgap_tol (atomate2.vasp.sets.mp.MPGGARelaxSetGenerator attribute) (atomate2.vasp.sets.mp.MPGGAStaticSetGenerator attribute) BandStructureMaker (class in atomate2.aims.jobs.core) (class in atomate2.cp2k.flows.core) (class in atomate2.vasp.flows.core) BaseAimsMaker (class in atomate2.aims.jobs.base) BaseAnharmonicityMaker (class in atomate2.common.flows.anharmonicity) BaseCp2kMaker (class in atomate2.cp2k.jobs.base) BaseElasticMaker (class in atomate2.common.flows.elastic) BaseGruneisenMaker (class in atomate2.common.flows.gruneisen) BaseMPMorphMDMaker (class in atomate2.vasp.jobs.mpmorph) BasePhononMaker (class in atomate2.common.flows.phonons) BaseQCMaker (class in atomate2.qchem.jobs.base) BaseVaspMaker (class in atomate2.vasp.jobs.base) basis (atomate2.cp2k.schemas.task.AtomicKind attribute) basis_functions (atomate2.lobster.schemas.LobsteroutModel attribute)

basis_type (atomate2.lobster.schemas.LobsteroutModel attribute) basisfunctions (atomate2.lobster.schemas.LobsterinModel attribute) basisset (atomate2.lobster.schemas.LobsterinModel attribute) bonding (atomate2.lobster.schemas.BondsInfo attribute) bonds (atomate2.lobster.schemas.SiteInfo attribute) born (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) born_run_job_dir (atomate2.common.schemas.phonons.PhononJobDirs attribute) born_run_uuid (atomate2.common.schemas.phonons.PhononUUIDs attribute) box_muller() (in module atomate2.common.jobs.anharmonicity) build_dynmat() (in module atomate2.common.jobs.anharmonicity) bulk_band_gap (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) bulk_cbm (atomate2.vasp.schemas.elph.RawElectronicData attribute) bulk_cbm_band_indices (atomate2.vasp.schemas.elph.RawElectronicData attribute) bulk_dir (atomate2.vasp.schemas.elph.RawElectronicData attribute) bulk_entry (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) bulk_modulus (atomate2.common.schemas.qha.PhononQHADoc attribute) bulk_modulus_temperature (atomate2.common.schemas.qha.PhononQHADoc attribute) bulk_sc_dir (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) bulk_structure (atomate2.vasp.schemas.elph.RawElectronicData attribute) bulk_supercell_calculation() (in module atomate2.common.jobs.defect) bulk_uuid (atomate2.vasp.schemas.elph.RawElectronicData attribute) bulk_vbm (atomate2.vasp.schemas.elph.RawElectronicData attribute) bulk_vbm_band_indices (atomate2.vasp.schemas.elph.RawElectronicData attribute) BulkRelaxMaker (class in atomate2.vasp.jobs.adsorption) bva_loewdin_agree (atomate2.lobster.schemas.ChargeComparisons attribute) bva_mulliken_agree (atomate2.lobster.schemas.ChargeComparisons attribute)

C

cahill_thermalcond (atomate2.common.schemas.elastic.DerivedProperties attribute) calc_code (atomate2.aims.schemas.task.AimsTaskDoc attribute) calc_quality_summary (atomate2.lobster.schemas.LobsterTaskDocument attribute) calc_quality_text (atomate2.lobster.schemas.LobsterTaskDocument attribute) calc_sigma_a() (in module atomate2.common.jobs.anharmonicity) calc_type (atomate2.cp2k.schemas.calculation.Calculation attribute) calc_type() (in module atomate2.cp2k.schemas.calc_types.utils) calcs_reversed (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) CalcType (class in atomate2.cp2k.schemas.calc_types.enums) calculate_deformation_potentials() (in module atomate2.vasp.jobs.amset) calculate_electron_phonon_renormalisation() (in module atomate2.vasp.jobs.elph) calculate_finite_diff() (in module atomate2.vasp.jobs.defect) calculate_polar_phonon_frequency() (in module atomate2.vasp.jobs.amset) calculator (atomate2.forcefields.jobs.ForceFieldRelaxMaker property) (atomate2.forcefields.md.ForceFieldMDMaker property) call_md_maker() (atomate2.common.flows.mpmorph.SlowQuenchMaker method) (atomate2.forcefields.flows.mpmorph.SlowQuenchMLFFMDMaker method) (atomate2.vasp.jobs.mpmorph.SlowQuenchVaspMaker method) cauchy_stresses (atomate2.common.schemas.elastic.FittingData attribute) cbm (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.OutputDoc attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) cbms (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) cclib_calculate() (in module atomate2.common.schemas.cclib) CellOptMaker (class in atomate2.cp2k.jobs.core) CellOptSetGenerator (class in atomate2.cp2k.sets.core) charge (atomate2.lobster.schemas.SiteInfo attribute) charge_comparisons (atomate2.lobster.schemas.CalcQualitySummary attribute) charge_spilling (atomate2.lobster.schemas.CalcQualitySummary attribute) (atomate2.lobster.schemas.LobsteroutModel attribute) charges (atomate2.lobster.schemas.LobsterTaskDocument attribute) ChargeStateRelaxSetGenerator (class in atomate2.vasp.sets.defect) ChargeStateStaticSetGenerator (class in atomate2.vasp.sets.defect) check_charge_state() (in module atomate2.common.jobs.defect) check_converged() (in module atomate2.amset.run) check_incar() (in module atomate2.utils.testing.vasp) check_kpoints() (in module atomate2.utils.testing.vasp) check_poscar() (in module atomate2.utils.testing.vasp) check_potcar() (in module atomate2.utils.testing.vasp) CHGNetEosMaker (class in atomate2.forcefields.flows.eos) CHGNetMDMaker (class in atomate2.forcefields.md) CHGNetQhaMaker (class in atomate2.forcefields.flows.qha) CHGNetRelaxMaker (class in atomate2.forcefields.jobs) CHGNetStaticMaker (class in atomate2.forcefields.jobs) CHGNetVaspRelaxMaker (class in atomate2.forcefields.flows.relax) clark_thermalcond (atomate2.common.schemas.elastic.DerivedProperties attribute) cleanup_aims_outputs() (in module atomate2.aims.files) cleanup_cp2k_outputs() (in module atomate2.cp2k.files) clear_vasp_inputs() (in module atomate2.utils.testing.vasp) close() (atomate2.utils.file_client.FileClient method) cobi_data (atomate2.lobster.schemas.LobsterTaskDocument attribute) code (atomate2.common.schemas.gruneisen.GruneisenParameterDocument attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) cohp_data (atomate2.lobster.schemas.LobsterTaskDocument attribute) cohp_plot_data (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) cohpendenergy (atomate2.lobster.schemas.LobsterinModel attribute) cohpgenerator (atomate2.lobster.schemas.LobsterinModel attribute) cohpstartenergy (atomate2.lobster.schemas.LobsterinModel attribute) cohpsteps (atomate2.lobster.schemas.LobsterinModel attribute)

CommonEosMaker (class in atomate2.common.flows.eos) CommonQhaMaker (class in atomate2.common.flows.qha) completed (atomate2.aims.schemas.calculation.Calculation attribute) (atomate2.aims.schemas.task.AimsTaskDoc attribute) completed_at (atomate2.aims.schemas.calculation.Calculation attribute) (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.cp2k.schemas.calculation.Calculation attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) compute_gruneisen_param() (in module atomate2.common.jobs.gruneisen) conductivity (atomate2.amset.schemas.TransportData attribute) CONFIG_FILE (atomate2.settings.Atomate2Settings attribute) configuration_numbers (atomate2.vasp.schemas.adsorption.AdsorptionDocument attribute) ConfigurationCoordinateMaker (class in atomate2.common.flows.defect) (class in atomate2.vasp.flows.defect) connect() (atomate2.utils.file_client.FileClient method) CONTROL_FILE_NAME (in module atomate2.aims.utils.common) converged (atomate2.aims.schemas.task.ConvergenceSummary attribute) (atomate2.amset.schemas.AmsetTaskDocument attribute) convergence_criterion_name (atomate2.aims.schemas.task.ConvergenceSummary attribute) convergence_criterion_value (atomate2.aims.schemas.task.ConvergenceSummary attribute) convergence_field_name (atomate2.aims.schemas.task.ConvergenceSummary attribute) convergence_field_value (atomate2.aims.schemas.task.ConvergenceSummary attribute) CONVERGENCE_FILE_NAME (in module atomate2.aims.jobs.convergence) ConvergenceMaker (class in atomate2.aims.jobs.convergence) coop_data (atomate2.lobster.schemas.LobsterTaskDocument attribute) copy() (atomate2.utils.file_client.FileClient method) copy_aims_outputs() (in module atomate2.aims.files) copy_amset_files() (in module atomate2.amset.files) copy_cp2k_outputs() (in module atomate2.cp2k.files) copy_files() (in module atomate2.common.files) copy_lobster_files() (in module atomate2.lobster.files) copy_qchem_outputs() (in module atomate2.qchem.files) copy_vasp_outputs() (in module atomate2.utils.testing.vasp) (in module atomate2.vasp.files) copy_wavecar() (in module atomate2.vasp.jobs.eos) CP2K_CMD (atomate2.settings.Atomate2Settings attribute) CP2K_CUSTODIAN_MAX_ERRORS (atomate2.settings.Atomate2Settings attribute) cp2k_global (atomate2.cp2k.schemas.calculation.CalculationInput attribute) CP2K_HANDLE_UNSUCCESSFUL (atomate2.settings.Atomate2Settings attribute) cp2k_input (atomate2.cp2k.schemas.calculation.CalculationInput attribute) CP2K_INPUT_UPDATES (atomate2.settings.Atomate2Settings attribute) cp2k_job() (in module atomate2.cp2k.jobs.base) cp2k_objects (atomate2.cp2k.schemas.task.TaskDocument attribute) CP2K_RELAX_MAX_FORCE (atomate2.settings.Atomate2Settings attribute) CP2K_RUN_BADER (atomate2.settings.Atomate2Settings attribute) CP2K_STORE_ADDITIONAL_JSON (atomate2.settings.Atomate2Settings attribute) CP2K_STORE_VOLUMETRIC_DATA (atomate2.settings.Atomate2Settings attribute) cp2k_version (atomate2.cp2k.schemas.calculation.Calculation attribute) CP2K_VOLUME_CHANGE_WARNING_TOL (atomate2.settings.Atomate2Settings attribute) CP2K_ZIP_FILES (atomate2.settings.Atomate2Settings attribute) Cp2kAllElectronInputGenerator (class in atomate2.cp2k.sets.base) Cp2kDrone (class in atomate2.cp2k.drones) Cp2kInputGenerator (class in atomate2.cp2k.sets.base) Cp2kInputSet (class in atomate2.cp2k.sets.base) Cp2kObject (class in atomate2.cp2k.schemas.calculation) custodian (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) CUSTODIAN_SCRATCH_DIR (atomate2.settings.Atomate2Settings attribute) cutoff_icohp (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) cwd() (in module atomate2.aims.utils.common)

D

data (atomate2.lobster.schemas.CohpPlotData attribute) (atomate2.lobster.schemas.DictBonds attribute) (atomate2.lobster.schemas.DictIons attribute) datetime_str() (in module atomate2.aims.utils) (in module atomate2.utils.datetime) DDEC6_ATOMIC_DENSITIES_DIR (atomate2.settings.Atomate2Settings attribute) debye_temperature (atomate2.common.schemas.elastic.DerivedProperties attribute) DEFAULT_DISTORTIONS (in module atomate2.common.flows.defect) DEFAULT_ELPH_TEMPERATURES (in module atomate2.vasp.flows.elph) (in module atomate2.vasp.jobs.elph) DEFAULT_HANDLERS (in module atomate2.vasp.run) DEFAULT_MIN_SUPERCELL_LENGTH (in module atomate2.vasp.flows.elph) (in module atomate2.vasp.jobs.elph) defect (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) defect_entries (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) DEFECT_INCAR_SETTINGS (in module atomate2.vasp.flows.defect) DEFECT_KPOINT_SETTINGS (in module atomate2.vasp.flows.defect) defect_sc_dirs (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) DeformationPotentialMaker (class in atomate2.vasp.flows.amset) deformations (atomate2.common.schemas.elastic.FittingData attribute) delete_files() (in module atomate2.common.files) delete_lobster_wavecar() (in module atomate2.vasp.jobs.lobster) delta_band_gaps (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) delta_volume (atomate2.aims.schemas.task.AnalysisDoc attribute) (atomate2.cp2k.schemas.task.AnalysisSummary attribute) delta_volume_as_percent (atomate2.aims.schemas.task.AnalysisDoc attribute) (atomate2.cp2k.schemas.task.AnalysisSummary attribute) DenseUniformMaker (class in atomate2.vasp.jobs.amset) derived_properties (atomate2.common.schemas.elastic.ElasticDocument attribute) (atomate2.common.schemas.gruneisen.GruneisenParameterDocument attribute) dev (in module atomate2.cli) dft (atomate2.cp2k.schemas.calculation.CalculationInput attribute) dft_program (atomate2.lobster.schemas.LobsteroutModel attribute)

dielectric (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) DielectricMaker (class in atomate2.vasp.jobs.core) dir_name (atomate2.aims.schemas.calculation.Calculation attribute) (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.common.jobs.defect.CCDInput attribute) (atomate2.common.jobs.electrode.RelaxJobSummary attribute) (atomate2.common.schemas.cclib.TaskDocument attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) (atomate2.cp2k.schemas.calculation.Calculation attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) (atomate2.forcefields.schemas.ForceFieldTaskDocument attribute) (atomate2.lobster.schemas.LobsterTaskDocument attribute) (atomate2.vasp.schemas.defect.FiniteDifferenceDocument attribute) displace_structure() (in module atomate2.common.jobs.anharmonicity) displacement_cbms (atomate2.vasp.schemas.elph.RawElectronicData attribute) displacement_dirs (atomate2.vasp.schemas.elph.RawElectronicData attribute) displacement_structures (atomate2.vasp.schemas.elph.RawElectronicData attribute) displacement_uuids (atomate2.vasp.schemas.elph.RawElectronicData attribute) displacement_vbms (atomate2.vasp.schemas.elph.RawElectronicData attribute) displacements_job_dirs (atomate2.common.schemas.phonons.PhononJobDirs attribute) displacements_uuids (atomate2.common.schemas.phonons.PhononUUIDs attribute) distorted_dirs (atomate2.vasp.schemas.defect.FiniteDifferenceDocument attribute) distortions1 (atomate2.common.schemas.defects.CCDDocument attribute) distortions2 (atomate2.common.schemas.defects.CCDDocument attribute) doping (atomate2.amset.schemas.TransportData attribute) dos (atomate2.amset.schemas.UsageStats attribute) (atomate2.lobster.schemas.LobsterTaskDocument attribute) dos_comparisons (atomate2.lobster.schemas.CalcQualitySummary attribute) DoubleOptMaker (class in atomate2.qchem.flows.core) DoubleRelaxMaker (class in atomate2.aims.flows.core) (class in atomate2.cp2k.flows.core) (class in atomate2.vasp.flows.core)

E

e_range (atomate2.lobster.schemas.DosComparisons attribute) efermi (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.amset.schemas.MeshData attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) ELASTIC_FITTING_METHOD (atomate2.settings.Atomate2Settings attribute) elastic_tensor (atomate2.common.schemas.elastic.ElasticDocument attribute) ElasticBuilder (class in atomate2.vasp.builders.elastic) ElasticMaker (class in atomate2.aims.flows.elastic) (class in atomate2.forcefields.flows.elastic) (class in atomate2.vasp.flows.elastic) ElasticRelaxMaker (class in atomate2.vasp.jobs.elastic) ElasticWarnings (class in atomate2.common.schemas.elastic) ElectrodeInsertionMaker (class in atomate2.common.flows.electrode) (class in atomate2.vasp.flows.electrode) electronic_thermal_conductivity (atomate2.amset.schemas.TransportData attribute) ElectronPhononMaker (class in atomate2.vasp.flows.elph) ElectronPhononSetGenerator (class in atomate2.vasp.sets.core) element (atomate2.cp2k.schemas.task.AtomicKind attribute) elements (atomate2.lobster.schemas.LobsteroutModel attribute) elph_dir (atomate2.vasp.schemas.elph.RawElectronicData attribute) elph_uuid (atomate2.vasp.schemas.elph.RawElectronicData attribute) energies (atomate2.amset.schemas.MeshData attribute) (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) energies1 (atomate2.common.schemas.defects.CCDDocument attribute) energies2 (atomate2.common.schemas.defects.CCDDocument attribute) energies_per_atom (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) energy (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.OutputDoc attribute) (atomate2.common.jobs.defect.CCDInput attribute) (atomate2.common.schemas.cclib.TaskDocument attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) energy_above_ground_state_per_atom (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) energy_diff_relax_static (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute)

energy_per_atom (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.OutputDoc attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) energy_per_atom_max_spline_jumps (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) ensure_indexes() (atomate2.common.builders.magnetism.MagneticOrderingsBuilder method) (atomate2.vasp.builders.elastic.ElasticBuilder method) ensure_stress_full() (in module atomate2.aims.schemas.calculation) entropies (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.common.schemas.qha.PhononQHADoc attribute) entry (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.common.jobs.electrode.RelaxJobSummary attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) enumerate_magnetic_orderings() (in module atomate2.common.jobs.magnetism) env (atomate2.lobster.schemas.SiteInfo attribute) EosDoubleRelaxMaker (class in atomate2.vasp.flows.eos) EosMaker (class in atomate2.vasp.flows.eos) EOSPostProcessor (class in atomate2.common.jobs.eos) EosRelaxMaker (class in atomate2.vasp.jobs.eos) EosSetGenerator (class in atomate2.vasp.sets.eos) epsilon_static (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) eq_stress (atomate2.common.schemas.elastic.ElasticDocument attribute) EquilibriumVolumeMaker (class in atomate2.common.flows.mpmorph) errors (atomate2.aims.schemas.task.AnalysisDoc attribute) (atomate2.cp2k.schemas.task.AnalysisSummary attribute) EV (in module atomate2.aims.utils.units) ev_per_A3_to_kbar (in module atomate2.aims.utils.units) eval() (atomate2.common.jobs.eos.EOSPostProcessor method) (atomate2.common.jobs.eos.MPMorphEVPostProcess method) (atomate2.common.jobs.eos.MPMorphPVPostProcess method) (atomate2.common.jobs.eos.PostProcessEosEnergy method) (atomate2.common.jobs.eos.PostProcessEosPressure method) exists() (atomate2.utils.file_client.FileClient method) expand_strains() (in module atomate2.common.schemas.elastic)

F

failed_uuids (atomate2.common.schemas.elastic.FittingData attribute) fake_run_vasp() (in module atomate2.utils.testing.vasp) FastQuenchMaker (class in atomate2.common.flows.mpmorph) FastQuenchMLFFMDMaker (class in atomate2.forcefields.flows.mpmorph) FastQuenchVaspMaker (class in atomate2.vasp.jobs.mpmorph) fd_cutoffs (atomate2.amset.schemas.MeshData attribute) fermi_levels (atomate2.amset.schemas.TransportData attribute) FerroelectricMaker (class in atomate2.vasp.flows.ferroelectric) file_exists (atomate2.lobster.schemas.BandOverlapsComparisons attribute) FileClient (class in atomate2.utils.file_client) final_dict_bonds (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) final_dict_ions (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) final_structure (atomate2.forcefields.schemas.ForcefieldResult attribute) find_and_filter_files() (in module atomate2.common.files) find_recent_logfile() (in module atomate2.utils.path) fit() (atomate2.common.jobs.eos.EOSPostProcessor method) fit_elastic_tensor() (in module atomate2.common.jobs.elastic) fitting_data (atomate2.common.schemas.elastic.ElasticDocument attribute) fitting_method (atomate2.common.schemas.elastic.ElasticDocument attribute) fixed_cell_relaxation() (atomate2.aims.jobs.core.RelaxMaker class method) (atomate2.aims.jobs.magnetism.MagneticRelaxMaker class method) force_constants (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) ForceConstants (class in atomate2.common.schemas.phonons) forcefield_job() (in module atomate2.forcefields.jobs) forcefield_name (atomate2.forcefields.schemas.ForceFieldTaskDocument attribute) forcefield_objects (atomate2.forcefields.schemas.ForceFieldTaskDocument property) forcefield_version (atomate2.forcefields.schemas.ForceFieldTaskDocument attribute) ForceFieldEosMaker (class in atomate2.forcefields.flows.eos) ForceFieldMDMaker (class in atomate2.forcefields.md) ForcefieldObject (class in atomate2.forcefields.schemas) ForceFieldRelaxMaker (class in atomate2.forcefields.jobs) ForceFieldStaticMaker (class in atomate2.forcefields.jobs) ForceMaker (class in atomate2.qchem.jobs.core) forces (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.OutputDoc attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) ForceSetGenerator (class in atomate2.qchem.sets.core) FormationEnergyMaker (class in atomate2.common.flows.defect) (class in atomate2.vasp.flows.defect) formula (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) formula_pretty (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) formula_units (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.common.schemas.qha.PhononQHADoc attribute) free_energies (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.common.schemas.qha.PhononQHADoc attribute) freq_min_thermal_displacements (atomate2.common.schemas.phonons.ThermalDisplacementData attribute) FreqMaker (class in atomate2.qchem.jobs.core) FreqSetGenerator (class in atomate2.qchem.sets.core) FrequencyOptFlatteningMaker (class in atomate2.qchem.flows.core) FrequencyOptMaker (class in atomate2.qchem.flows.core) from_adsorption() (atomate2.vasp.schemas.adsorption.AdsorptionDocument class method) from_aims_calc_doc() (atomate2.aims.schemas.task.ConvergenceSummary class method) (atomate2.aims.schemas.task.InputDoc class method) (atomate2.aims.schemas.task.OutputDoc class method)

from_aims_calc_docs() (atomate2.aims.schemas.task.AnalysisDoc class method) from_aims_files() (atomate2.aims.schemas.calculation.Calculation class method) from_aims_output() (atomate2.aims.schemas.calculation.CalculationOutput class method) from_ase_compatible_result() (atomate2.forcefields.schemas.ForceFieldTaskDocument class method) from_atomic_kind_info() (atomate2.cp2k.schemas.task.AtomicKindSummary class method) from_band_structures() (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc class method) from_cp2k_calc_doc() (atomate2.cp2k.schemas.task.InputSummary class method) (atomate2.cp2k.schemas.task.OutputSummary class method) from_cp2k_calc_docs() (atomate2.cp2k.schemas.task.AnalysisSummary class method) from_cp2k_files() (atomate2.cp2k.schemas.calculation.Calculation class method) from_cp2k_output() (atomate2.cp2k.schemas.calculation.CalculationInput class method) (atomate2.cp2k.schemas.calculation.CalculationOutput class method) (atomate2.cp2k.schemas.calculation.RunStatistics class method) from_data() (atomate2.aims.schemas.task.ConvergenceSummary class method) from_directory() (atomate2.aims.schemas.task.AimsTaskDoc class method) (atomate2.amset.schemas.AmsetTaskDocument class method) (atomate2.cp2k.schemas.task.TaskDocument class method) (atomate2.cp2k.sets.base.Cp2kInputSet static method) (atomate2.lobster.schemas.CalcQualitySummary class method) (atomate2.lobster.schemas.CondensedBondingAnalysis class method) (atomate2.lobster.schemas.LobsterTaskDocument class method) (atomate2.qchem.sets.base.QCInputSet static method) (atomate2.vasp.schemas.defect.FiniteDifferenceDocument class method) from_entries() (atomate2.common.schemas.defects.CCDDocument class method) from_force_field_name() (atomate2.forcefields.flows.eos.ForceFieldEosMaker class method) (atomate2.forcefields.flows.mpmorph.FastQuenchMLFFMDMaker class method) from_forces_born() (atomate2.common.schemas.phonons.PhononBSDOSDoc class method) from_formation_energy_diagram() (atomate2.common.schemas.defects.FormationEnergyDiagramDocument class method) from_logfile() (atomate2.common.schemas.cclib.TaskDocument class method) from_opt_maker() (atomate2.qchem.flows.core.DoubleOptMaker class method) from_outputs() (atomate2.common.schemas.magnetism.MagneticOrderingsDocument class method) from_parameters() (atomate2.aims.flows.core.DoubleRelaxMaker class method) (atomate2.aims.flows.eos.AimsEosMaker class method) (atomate2.vasp.flows.md.MultiMDMaker class method) from_phonon_doc_sigma() (atomate2.common.schemas.anharmonicity.AnharmonicityDoc class method) from_phonon_runs() (atomate2.common.schemas.qha.PhononQHADoc class method) from_phonon_yamls() (atomate2.common.schemas.gruneisen.GruneisenParameterDocument class method) from_pol_output() (atomate2.vasp.schemas.ferroelectric.PolarizationDocument class method) from_relax_maker() (atomate2.cp2k.flows.core.DoubleRelaxMaker class method) (atomate2.vasp.flows.core.DoubleRelaxMaker class method) from_stresses() (atomate2.common.schemas.elastic.ElasticDocument class method) from_structures_and_energies() (atomate2.common.schemas.magnetism.MagneticOrderingOutput class method) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation class method) from_task_document() (atomate2.common.schemas.magnetism.MagneticOrderingOutput class method) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation class method) from_task_outputs() (atomate2.common.schemas.defects.CCDDocument class method) from_tasks() (atomate2.common.schemas.magnetism.MagneticOrderingsDocument class method) from_temperature_and_steps() (atomate2.common.flows.mpmorph.MPMorphMDMaker class method) (atomate2.forcefields.flows.mpmorph.MPMorphMLFFMDMaker class method) (atomate2.vasp.flows.mpmorph.MPMorphVaspMDMaker class method) full_relaxation() (atomate2.aims.jobs.core.RelaxMaker class method) (atomate2.aims.jobs.magnetism.MagneticRelaxMaker class method) full_traj_ids (atomate2.vasp.schemas.md.MultiMDOutput attribute)

G

g (in module atomate2.vasp.sets.base) g_reuss (atomate2.common.schemas.elastic.DerivedProperties attribute) g_voigt (atomate2.common.schemas.elastic.DerivedProperties attribute) g_vrh (atomate2.common.schemas.elastic.DerivedProperties attribute) GAPMDMaker (class in atomate2.forcefields.md) GAPRelaxMaker (class in atomate2.forcefields.jobs) GAPStaticMaker (class in atomate2.forcefields.jobs) gaussiansmearingwidth (atomate2.lobster.schemas.LobsterinModel attribute) generate_adslabs() (in module atomate2.vasp.jobs.adsorption) generate_elastic_deformations() (in module atomate2.common.jobs.elastic) generate_frequencies_eigenvectors() (in module atomate2.common.jobs.phonons) generate_phonon_displacements() (in module atomate2.common.jobs.phonons) generate_slab() (in module atomate2.vasp.jobs.adsorption) generate_wavefunction_coefficients() (in module atomate2.vasp.jobs.amset) GEOMETRY_FILE_NAME (in module atomate2.aims.utils.common) get_average_volume_from_database() (in module atomate2.common.jobs.mpmorph) get_average_volume_from_db_cached() (in module atomate2.common.jobs.mpmorph) get_average_volume_from_mp() (in module atomate2.common.jobs.mpmorph) get_average_volume_from_mp_api() (in module atomate2.common.jobs.mpmorph) get_basis_infos() (in module atomate2.vasp.jobs.lobster) get_boxed_molecule() (in module atomate2.vasp.jobs.adsorption) get_ccd_documents() (in module atomate2.common.jobs.defect) get_charge_density() (atomate2.common.flows.electrode.ElectrodeInsertionMaker method) (atomate2.vasp.flows.electrode.ElectrodeInsertionMaker method) get_charge_density_job() (in module atomate2.common.jobs.electrode) get_charged_structures() (in module atomate2.common.jobs.defect) get_computed_entries() (in module atomate2.common.jobs.electrode) get_default_strain_states() (in module atomate2.common.analysis.elastic) get_defect_entry() (in module atomate2.common.jobs.defect) get_deformation_and_ccd_jobs() (atomate2.common.flows.defect.ConfigurationCoordinateMaker method) get_dQ() (in module atomate2.common.schemas.defects) get_eigens() (in module atomate2.common.jobs.anharmonicity) get_entry() (atomate2.aims.schemas.task.AimsTaskDoc static method) (atomate2.cp2k.schemas.task.TaskDocument static method) get_factor() (in module atomate2.common.schemas.phonons) get_forces() (in module atomate2.common.jobs.anharmonicity) get_gruneisen_weighted_bandstructure() (atomate2.common.schemas.gruneisen.GruneisenParameterDocument static method) get_incar_updates() (atomate2.vasp.sets.core.RelaxConstVolSetGenerator method) get_input_set() (atomate2.cp2k.sets.base.Cp2kInputGenerator method) (atomate2.qchem.sets.base.QCInputGenerator method) get_input_updates() (atomate2.cp2k.sets.base.Cp2kInputGenerator method) (atomate2.cp2k.sets.core.CellOptSetGenerator method) (atomate2.cp2k.sets.core.HybridCellOptSetGenerator method) (atomate2.cp2k.sets.core.HybridRelaxSetGenerator method) (atomate2.cp2k.sets.core.HybridStaticSetGenerator method) (atomate2.cp2k.sets.core.MDSetGenerator method) (atomate2.cp2k.sets.core.NonSCFSetGenerator method) (atomate2.cp2k.sets.core.RelaxSetGenerator method) (atomate2.cp2k.sets.core.StaticSetGenerator method) get_inserted_structures() (in module atomate2.common.jobs.electrode) get_insertion_electrode_doc() (in module atomate2.common.jobs.electrode) get_items() (atomate2.common.builders.magnetism.MagneticOrderingsBuilder method) (atomate2.vasp.builders.elastic.ElasticBuilder method) get_kpath() (atomate2.common.schemas.phonons.PhononBSDOSDoc static method) get_kpoints_updates() (atomate2.cp2k.sets.base.Cp2kInputGenerator method) (atomate2.cp2k.sets.core.NonSCFSetGenerator method)

get_largest_opt_extension() (in module atomate2.qchem.files) get_largest_relax_extension() (in module atomate2.cp2k.files) (in module atomate2.vasp.files) get_lobster_jobs() (in module atomate2.vasp.jobs.lobster) get_min_energy_summary() (in module atomate2.common.jobs.electrode) get_phonon_jobs() (in module atomate2.common.jobs.qha) get_phonon_supercell() (in module atomate2.common.jobs.anharmonicity) get_planar_locpot() (atomate2.common.flows.defect.FormationEnergyMaker method) (atomate2.vasp.flows.defect.FormationEnergyMaker method) get_polarization_output() (in module atomate2.vasp.jobs.ferroelectric) get_random_packed_structure() (in module atomate2.common.jobs.mpmorph) get_relaxed_job_summaries() (in module atomate2.common.jobs.electrode) get_sftp() (atomate2.utils.file_client.FileClient method) get_sigma_a_per_mode() (in module atomate2.common.jobs.anharmonicity) get_sigma_per_element() (in module atomate2.common.jobs.anharmonicity) get_sigma_per_site() (in module atomate2.common.jobs.anharmonicity) get_sigmas() (in module atomate2.common.jobs.anharmonicity) get_ssh() (atomate2.utils.file_client.FileClient method) get_ssh_connection() (in module atomate2.utils.file_client) get_stable_inserted_results() (in module atomate2.common.jobs.electrode) get_structure_group_doc() (in module atomate2.common.jobs.electrode) get_supercell_from_prv_calc() (in module atomate2.common.jobs.defect) get_supercell_size() (in module atomate2.common.jobs.phonons) get_taskdocs() (atomate2.common.schemas.defects.CCDDocument method) get_total_energy_per_cell() (in module atomate2.common.jobs.phonons) get_transformations() (in module atomate2.common.utils) get_uri() (in module atomate2.utils.path) get_valid_paths() (atomate2.cp2k.drones.Cp2kDrone method) (atomate2.qchem.drones.QChemDrone method) (atomate2.vasp.drones.VaspDrone method) get_vasp_task_document() (in module atomate2.vasp.jobs.base) get_zfile() (in module atomate2.common.files) ghost (atomate2.cp2k.schemas.task.AtomicKind attribute) gibbs_temperature (atomate2.common.schemas.qha.PhononQHADoc attribute) glob() (atomate2.utils.file_client.FileClient method) GRID_KEYS (in module atomate2.vasp.flows.defect) gross_populations (atomate2.lobster.schemas.LobsterTaskDocument attribute) ground (atomate2.common.schemas.gruneisen.GruneisenInputDirs attribute) (atomate2.common.schemas.gruneisen.PhononRunsImaginaryModes attribute) ground_state_energy (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) ground_state_energy_per_atom (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) ground_state_ordering (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) ground_state_structure (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) ground_state_uuid (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) gruneisen_band_structure (atomate2.common.schemas.gruneisen.GruneisenParameterDocument attribute) gruneisen_parameter (atomate2.common.schemas.gruneisen.GruneisenParameterDocument attribute) gruneisen_parameter_inputs (atomate2.common.schemas.gruneisen.GruneisenParameterDocument attribute) gruneisen_temperature (atomate2.common.schemas.qha.PhononQHADoc attribute) GruneisenMaker (class in atomate2.forcefields.flows.gruneisen) (class in atomate2.vasp.flows.gruneisen) gunzip() (atomate2.utils.file_client.FileClient method) gunzip_files() (in module atomate2.common.files) GWConvergenceMaker (class in atomate2.aims.flows.gw) GWMaker (class in atomate2.aims.jobs.core) gzip() (atomate2.utils.file_client.FileClient method) gzip_files() (in module atomate2.common.files) gzip_output_folder() (in module atomate2.common.files)

H

Ha_to_eV (in module atomate2.cp2k.schemas.calculation) has_aims_completed (atomate2.aims.schemas.calculation.Calculation attribute) has_antibdg_states_below_Efermi (atomate2.lobster.schemas.BondsInfo attribute) has_bandoverlaps (atomate2.lobster.schemas.LobsteroutModel attribute) has_charge (atomate2.lobster.schemas.LobsteroutModel attribute) has_cobicar (atomate2.lobster.schemas.LobsteroutModel attribute) has_cohpcar (atomate2.lobster.schemas.LobsteroutModel attribute) has_coopcar (atomate2.lobster.schemas.LobsteroutModel attribute) has_cp2k_completed (atomate2.cp2k.schemas.calculation.Calculation attribute) has_density_of_energies (atomate2.lobster.schemas.LobsteroutModel attribute) has_doscar (atomate2.lobster.schemas.LobsteroutModel attribute) has_doscar_lso (atomate2.lobster.schemas.LobsteroutModel attribute) has_fatbands (atomate2.lobster.schemas.LobsteroutModel attribute) has_good_quality_maxDeviation (atomate2.lobster.schemas.BandOverlapsComparisons attribute) has_grosspopulation (atomate2.lobster.schemas.LobsteroutModel attribute) has_imaginary_modes (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) has_madelung (atomate2.lobster.schemas.LobsteroutModel attribute) has_projection (atomate2.lobster.schemas.LobsteroutModel attribute) heat_capacities (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.common.schemas.qha.PhononQHADoc attribute) heat_capacity_p_numerical (atomate2.common.schemas.qha.PhononQHADoc attribute) helmholtz_volume (atomate2.common.schemas.qha.PhononQHADoc attribute) homogeneous_poisson (atomate2.common.schemas.elastic.DerivedProperties attribute) HSEBandStructureMaker (class in atomate2.vasp.flows.core) HSEBSMaker (class in atomate2.vasp.jobs.core)

HSEBSSetGenerator (class in atomate2.vasp.sets.core) HSEChargeStateRelaxSetGenerator (class in atomate2.vasp.sets.defect) HSEChargeStateStaticSetGenerator (class in atomate2.vasp.sets.defect) HSEDenseUniformMaker (class in atomate2.vasp.jobs.amset) HSEElectronPhononMaker (class in atomate2.vasp.flows.elph) HSELineModeBandStructureMaker (class in atomate2.vasp.flows.core) HSEOpticsMaker (class in atomate2.vasp.flows.core) HSERelaxMaker (class in atomate2.vasp.jobs.core) HSERelaxSetGenerator (class in atomate2.vasp.sets.core) HSEStaticDeformationMaker (class in atomate2.vasp.jobs.amset) HSEStaticMaker (class in atomate2.vasp.jobs.core) HSEStaticSetGenerator (class in atomate2.vasp.sets.core) HSETightRelaxMaker (class in atomate2.vasp.jobs.core) HSETightRelaxSetGenerator (class in atomate2.vasp.sets.core) HSEUniformBandStructureMaker (class in atomate2.vasp.flows.core) HSEVaspAmsetMaker (class in atomate2.vasp.flows.amset) HybridCellOptFlowMaker (class in atomate2.cp2k.flows.core) HybridCellOptMaker (class in atomate2.cp2k.jobs.core) HybridCellOptSetGenerator (class in atomate2.cp2k.sets.core) HybridFlowMaker (class in atomate2.cp2k.flows.core) HybridRelaxFlowMaker (class in atomate2.cp2k.flows.core) HybridRelaxMaker (class in atomate2.cp2k.jobs.core) HybridRelaxSetGenerator (class in atomate2.cp2k.sets.core) HybridStaticFlowMaker (class in atomate2.cp2k.flows.core) HybridStaticMaker (class in atomate2.cp2k.jobs.core) HybridStaticSetGenerator (class in atomate2.cp2k.sets.core)

I

icobi_list (atomate2.lobster.schemas.LobsterTaskDocument attribute) icohp_list (atomate2.lobster.schemas.LobsterTaskDocument attribute) ICOHP_mean (atomate2.lobster.schemas.BondsInfo attribute) ICOHP_sum (atomate2.lobster.schemas.BondsInfo attribute) icoop_list (atomate2.lobster.schemas.LobsterTaskDocument attribute) icsd_id (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) ieee_format (atomate2.common.schemas.elastic.ElasticTensorDocument attribute) inc_inf_values (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) incar_updates (atomate2.vasp.sets.core.ElectronPhononSetGenerator property) (atomate2.vasp.sets.core.HSEBSSetGenerator property) (atomate2.vasp.sets.core.HSERelaxSetGenerator property) (atomate2.vasp.sets.core.HSEStaticSetGenerator property) (atomate2.vasp.sets.core.HSETightRelaxSetGenerator property) (atomate2.vasp.sets.core.LobsterTightStaticSetGenerator property) (atomate2.vasp.sets.core.MDSetGenerator property) (atomate2.vasp.sets.core.NonSCFSetGenerator property) (atomate2.vasp.sets.core.RelaxSetGenerator property) (atomate2.vasp.sets.core.StaticSetGenerator property) (atomate2.vasp.sets.core.TightRelaxConstVolSetGenerator property) (atomate2.vasp.sets.core.TightRelaxSetGenerator property) (atomate2.vasp.sets.defect.ChargeStateRelaxSetGenerator property) (atomate2.vasp.sets.defect.ChargeStateStaticSetGenerator property) (atomate2.vasp.sets.defect.HSEChargeStateRelaxSetGenerator property) (atomate2.vasp.sets.defect.HSEChargeStateStaticSetGenerator property) (atomate2.vasp.sets.eos.EosSetGenerator property) (atomate2.vasp.sets.eos.MPGGAEosRelaxSetGenerator property) (atomate2.vasp.sets.eos.MPGGAEosStaticSetGenerator property) (atomate2.vasp.sets.eos.MPLegacyEosRelaxSetGenerator property) (atomate2.vasp.sets.eos.MPLegacyEosStaticSetGenerator property) (atomate2.vasp.sets.eos.MPMetaGGAEosPreRelaxSetGenerator property) (atomate2.vasp.sets.eos.MPMetaGGAEosRelaxSetGenerator property) (atomate2.vasp.sets.eos.MPMetaGGAEosStaticSetGenerator property) (atomate2.vasp.sets.matpes.MatPesMetaGGAStaticSetGenerator property) (atomate2.vasp.sets.mp.MPMetaGGARelaxSetGenerator property) (atomate2.vasp.sets.mp.MPMetaGGAStaticSetGenerator property) (atomate2.vasp.sets.mpmorph.MPMorphMDSetGenerator property)

included_objects (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) (atomate2.forcefields.schemas.ForceFieldTaskDocument attribute) info_lines (atomate2.lobster.schemas.LobsteroutModel attribute) info_orthonormalization (atomate2.lobster.schemas.LobsteroutModel attribute) initialize_logger() (in module atomate2.utils.log) input (atomate2.aims.schemas.calculation.Calculation attribute) (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) (atomate2.cp2k.schemas.calculation.Calculation attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) integral (atomate2.lobster.schemas.Antibonding attribute) (atomate2.lobster.schemas.Bonding attribute) internal_energies (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) interpolate_structures() (in module atomate2.vasp.jobs.ferroelectric) interpolation (atomate2.amset.schemas.UsageStats attribute) ion (atomate2.lobster.schemas.SiteInfo attribute) ionic_steps (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) ir_kpoints (atomate2.amset.schemas.MeshData attribute) ir_to_full_kpoint_mapping (atomate2.amset.schemas.MeshData attribute) is_dir() (atomate2.utils.file_client.FileClient method) is_file() (atomate2.utils.file_client.FileClient method) is_force_converged (atomate2.forcefields.schemas.ForceFieldTaskDocument attribute) is_metal (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) is_valid (atomate2.cp2k.sets.base.Cp2kInputSet property)

J

job_dirs (atomate2.common.schemas.elastic.FittingData attribute) (atomate2.vasp.schemas.adsorption.AdsorptionDocument attribute) (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) jobdirs (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute)

JobType (class in atomate2.cp2k.run) (class in atomate2.lobster.run) (class in atomate2.qchem.run) (class in atomate2.vasp.run)

K

k (in module atomate2.vasp.sets.base) k_reuss (atomate2.common.schemas.elastic.DerivedProperties attribute) k_voigt (atomate2.common.schemas.elastic.DerivedProperties attribute) k_vrh (atomate2.common.schemas.elastic.DerivedProperties attribute) kb (in module atomate2.common.jobs.anharmonicity) kpath_scheme (atomate2.common.schemas.phonons.PhononComputationalSettings attribute)

kpoint_density_dos (atomate2.common.schemas.phonons.PhononComputationalSettings attribute) kpoint_mesh (atomate2.amset.schemas.AmsetTaskDocument attribute) kpoints (atomate2.amset.schemas.MeshData attribute) kpoints_updates (atomate2.vasp.sets.core.ElectronPhononSetGenerator property) (atomate2.vasp.sets.core.HSEBSSetGenerator property) (atomate2.vasp.sets.core.NonSCFSetGenerator property) (atomate2.vasp.sets.eos.MPLegacyEosRelaxSetGenerator property)

L

last_updated (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.common.schemas.cclib.TaskDocument attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) (atomate2.lobster.schemas.LobsterTaskDocument attribute) limit_icohp (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) limit_maxDeviation (atomate2.lobster.schemas.BandOverlapsComparisons attribute) LineModeBandStructureMaker (class in atomate2.vasp.flows.core) link() (atomate2.utils.file_client.FileClient method) listdir() (atomate2.utils.file_client.FileClient method) LOBSTER_CMD (atomate2.settings.Atomate2Settings attribute) LOBSTER_CUSTODIAN_MAX_ERRORS (atomate2.settings.Atomate2Settings attribute) lobster_version (atomate2.lobster.schemas.LobsteroutModel attribute) LOBSTER_ZIP_FILES (atomate2.settings.Atomate2Settings attribute) lobsterin (atomate2.lobster.schemas.LobsterTaskDocument attribute)

LobsterMaker (class in atomate2.lobster.jobs) lobsterout (atomate2.lobster.schemas.LobsterTaskDocument attribute) LOBSTEROUTPUT_FILES (in module atomate2.lobster.files) (in module atomate2.lobster.jobs) lobsterpy_data (atomate2.lobster.schemas.LobsterTaskDocument attribute) lobsterpy_data_cation_anion (atomate2.lobster.schemas.LobsterTaskDocument attribute) lobsterpy_text (atomate2.lobster.schemas.LobsterTaskDocument attribute) lobsterpy_text_cation_anion (atomate2.lobster.schemas.LobsterTaskDocument attribute) LobsterStaticMaker (class in atomate2.vasp.jobs.lobster) LobsterTightStaticSetGenerator (class in atomate2.vasp.sets.core) locpot (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) log (atomate2.amset.schemas.AmsetTaskDocument attribute) logfile (atomate2.common.schemas.cclib.TaskDocument attribute) long_v (atomate2.common.schemas.elastic.DerivedProperties attribute) lso_dos (atomate2.lobster.schemas.LobsterTaskDocument attribute) lsodos (atomate2.lobster.schemas.LobsterinModel attribute)

M

M3GNetEosMaker (class in atomate2.forcefields.flows.eos) M3GNetMDMaker (class in atomate2.forcefields.md) M3GNetRelaxMaker (class in atomate2.forcefields.jobs) M3GNetStaticMaker (class in atomate2.forcefields.jobs) M3GNetVaspRelaxMaker (class in atomate2.forcefields.flows.relax) MACEEosMaker (class in atomate2.forcefields.flows.eos) MACEMDMaker (class in atomate2.forcefields.md) MACERelaxMaker (class in atomate2.forcefields.jobs) MACEStaticMaker (class in atomate2.forcefields.jobs) madelung_energies (atomate2.lobster.schemas.LobsterTaskDocument attribute) magmoms (atomate2.common.schemas.magnetism.MagneticOrderingInput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) magnetic_moments (atomate2.aims.schemas.task.InputDoc attribute) MagneticOrderingsBuilder (class in atomate2.common.builders.magnetism) MagneticOrderingsMaker (class in atomate2.common.flows.magnetism) MagneticRelaxMaker (class in atomate2.aims.jobs.magnetism) MagneticStaticMaker (class in atomate2.aims.jobs.magnetism) make() (atomate2.aims.flows.core.DoubleRelaxMaker method) (atomate2.aims.jobs.base.BaseAimsMaker method) (atomate2.aims.jobs.convergence.ConvergenceMaker method) (atomate2.aims.jobs.core.SocketIOStaticMaker method) (atomate2.amset.jobs.AmsetMaker method) (atomate2.common.flows.anharmonicity.BaseAnharmonicityMaker method) (atomate2.common.flows.defect.ConfigurationCoordinateMaker method) (atomate2.common.flows.defect.FormationEnergyMaker method) (atomate2.common.flows.elastic.BaseElasticMaker method) (atomate2.common.flows.electrode.ElectrodeInsertionMaker method) (atomate2.common.flows.eos.CommonEosMaker method) (atomate2.common.flows.gruneisen.BaseGruneisenMaker method) (atomate2.common.flows.magnetism.MagneticOrderingsMaker method) (atomate2.common.flows.mpmorph.EquilibriumVolumeMaker method) (atomate2.common.flows.mpmorph.FastQuenchMaker method) (atomate2.common.flows.mpmorph.MPMorphMDMaker method) (atomate2.common.flows.mpmorph.SlowQuenchMaker method) (atomate2.common.flows.phonons.BasePhononMaker method) (atomate2.common.flows.qha.CommonQhaMaker method) (atomate2.common.jobs.eos.EOSPostProcessor method) (atomate2.cp2k.flows.core.BandStructureMaker method) (atomate2.cp2k.flows.core.DoubleRelaxMaker method) (atomate2.cp2k.flows.core.HybridFlowMaker method) (atomate2.cp2k.flows.core.RelaxBandStructureMaker method) (atomate2.cp2k.jobs.base.BaseCp2kMaker method) (atomate2.cp2k.jobs.core.NonSCFMaker method) (atomate2.cp2k.jobs.core.TransmuterMaker method) (atomate2.forcefields.flows.relax.CHGNetVaspRelaxMaker method) (atomate2.forcefields.flows.relax.M3GNetVaspRelaxMaker method) (atomate2.forcefields.jobs.ForceFieldRelaxMaker method) (atomate2.forcefields.md.ForceFieldMDMaker method) (atomate2.lobster.jobs.LobsterMaker method) (atomate2.qchem.flows.core.DoubleOptMaker method) (atomate2.qchem.flows.core.FrequencyOptFlatteningMaker method) (atomate2.qchem.flows.core.FrequencyOptMaker method) (atomate2.qchem.jobs.base.BaseQCMaker method) (atomate2.vasp.flows.adsorption.AdsorptionMaker method) (atomate2.vasp.flows.amset.DeformationPotentialMaker method) (atomate2.vasp.flows.amset.HSEVaspAmsetMaker method) (atomate2.vasp.flows.amset.VaspAmsetMaker method) (atomate2.vasp.flows.core.BandStructureMaker method) (atomate2.vasp.flows.core.DoubleRelaxMaker method) (atomate2.vasp.flows.core.HSEOpticsMaker method) (atomate2.vasp.flows.core.LineModeBandStructureMaker method) (atomate2.vasp.flows.core.OpticsMaker method) (atomate2.vasp.flows.core.RelaxBandStructureMaker method) (atomate2.vasp.flows.core.UniformBandStructureMaker method) (atomate2.vasp.flows.defect.NonRadiativeMaker method) (atomate2.vasp.flows.elph.ElectronPhononMaker method) (atomate2.vasp.flows.ferroelectric.FerroelectricMaker method) (atomate2.vasp.flows.lobster.VaspLobsterMaker method) (atomate2.vasp.flows.matpes.MatPesStaticFlowMaker method) (atomate2.vasp.flows.md.MultiMDMaker method) (atomate2.vasp.flows.mp.MPGGADoubleRelaxStaticMaker method) (atomate2.vasp.flows.mp.MPMetaGGADoubleRelaxStaticMaker method) (atomate2.vasp.flows.mvl.MVLGWBandStructureMaker method) (atomate2.vasp.jobs.base.BaseVaspMaker method) (atomate2.vasp.jobs.core.HSEBSMaker method) (atomate2.vasp.jobs.core.NonSCFMaker method) (atomate2.vasp.jobs.core.TransmuterMaker method) (atomate2.vasp.jobs.elph.SupercellElectronPhononDisplacedStructureMaker method) (atomate2.vasp.jobs.mvl.MVLGWMaker method) (atomate2.vasp.jobs.mvl.MVLNonSCFMaker method) (atomate2.vasp.jobs.mvl.MVLStaticMaker method) make_from_phonon_doc() (atomate2.common.flows.anharmonicity.BaseAnharmonicityMaker method) make_from_relaxed_structures() (atomate2.common.flows.defect.ConfigurationCoordinateMaker method) MatPesGGAStaticMaker (class in atomate2.vasp.jobs.matpes) MatPesGGAStaticSetGenerator (class in atomate2.vasp.sets.matpes) MatPesMetaGGAStaticMaker (class in atomate2.vasp.jobs.matpes) MatPesMetaGGAStaticSetGenerator (class in atomate2.vasp.sets.matpes) MatPesStaticFlowMaker (class in atomate2.vasp.flows.matpes) max_considered_bond_length (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) max_deviation (atomate2.lobster.schemas.BandOverlapsComparisons attribute) max_force (atomate2.aims.schemas.task.AnalysisDoc attribute) (atomate2.cp2k.schemas.task.AnalysisSummary attribute) max_memory (atomate2.amset.schemas.UsageStats attribute) md_output() (in module atomate2.vasp.jobs.md) MDMaker (class in atomate2.cp2k.jobs.core) (class in atomate2.vasp.jobs.md) MDSetGenerator (class in atomate2.cp2k.sets.core) (class in atomate2.vasp.sets.core) mesh (atomate2.amset.schemas.AmsetTaskDocument attribute) metadata (atomate2.common.schemas.cclib.TaskDocument attribute) minimal_basis (atomate2.lobster.schemas.CalcQualitySummary attribute) minus (atomate2.common.schemas.gruneisen.GruneisenInputDirs attribute) (atomate2.common.schemas.gruneisen.PhononRunsImaginaryModes attribute) MLFF (class in atomate2.forcefields) mobility (atomate2.amset.schemas.TransportData attribute) model_post_init() (atomate2.forcefields.schemas.ForcefieldResult method) module atomate2.abinit atomate2.abinit.flows atomate2.abinit.jobs atomate2.abinit.schemas atomate2.abinit.sets atomate2.abinit.utils atomate2.aims atomate2.aims.files atomate2.aims.flows atomate2.aims.flows.anharmonicity atomate2.aims.flows.core atomate2.aims.flows.elastic atomate2.aims.flows.eos atomate2.aims.flows.gw atomate2.aims.flows.phonons atomate2.aims.jobs atomate2.aims.jobs.base atomate2.aims.jobs.convergence atomate2.aims.jobs.core atomate2.aims.jobs.magnetism atomate2.aims.jobs.phonons atomate2.aims.run atomate2.aims.schemas atomate2.aims.schemas.calculation atomate2.aims.schemas.task atomate2.aims.utils atomate2.aims.utils.bands atomate2.aims.utils.common atomate2.aims.utils.units atomate2.amset atomate2.amset.files atomate2.amset.jobs atomate2.amset.run atomate2.amset.schemas atomate2.cli atomate2.common atomate2.common.analysis atomate2.common.analysis.elastic atomate2.common.builders atomate2.common.builders.magnetism atomate2.common.files atomate2.common.flows atomate2.common.flows.anharmonicity atomate2.common.flows.defect atomate2.common.flows.elastic atomate2.common.flows.electrode atomate2.common.flows.eos atomate2.common.flows.gruneisen atomate2.common.flows.magnetism atomate2.common.flows.mpmorph atomate2.common.flows.phonons atomate2.common.flows.qha atomate2.common.jobs atomate2.common.jobs.anharmonicity atomate2.common.jobs.defect atomate2.common.jobs.elastic atomate2.common.jobs.electrode atomate2.common.jobs.eos atomate2.common.jobs.gruneisen atomate2.common.jobs.magnetism atomate2.common.jobs.mpmorph atomate2.common.jobs.phonons atomate2.common.jobs.qha atomate2.common.jobs.utils atomate2.common.powerups atomate2.common.schemas atomate2.common.schemas.anharmonicity atomate2.common.schemas.cclib atomate2.common.schemas.defects atomate2.common.schemas.elastic atomate2.common.schemas.gruneisen atomate2.common.schemas.magnetism atomate2.common.schemas.phonons atomate2.common.schemas.qha atomate2.common.utils atomate2.cp2k atomate2.cp2k.builders atomate2.cp2k.drones atomate2.cp2k.files atomate2.cp2k.flows atomate2.cp2k.flows.core atomate2.cp2k.jobs atomate2.cp2k.jobs.base atomate2.cp2k.jobs.core atomate2.cp2k.powerups atomate2.cp2k.run atomate2.cp2k.schemas atomate2.cp2k.schemas.calc_types atomate2.cp2k.schemas.calc_types.enums atomate2.cp2k.schemas.calc_types.utils atomate2.cp2k.schemas.calculation atomate2.cp2k.schemas.task atomate2.cp2k.sets atomate2.cp2k.sets.base atomate2.cp2k.sets.core atomate2.forcefields atomate2.forcefields.flows atomate2.forcefields.flows.elastic atomate2.forcefields.flows.eos atomate2.forcefields.flows.gruneisen atomate2.forcefields.flows.mpmorph atomate2.forcefields.flows.phonons atomate2.forcefields.flows.qha atomate2.forcefields.flows.relax atomate2.forcefields.jobs atomate2.forcefields.md atomate2.forcefields.schemas atomate2.forcefields.utils atomate2.lobster atomate2.lobster.files atomate2.lobster.jobs atomate2.lobster.run atomate2.lobster.schemas atomate2.qchem atomate2.qchem.drones atomate2.qchem.files atomate2.qchem.flows atomate2.qchem.flows.core atomate2.qchem.jobs atomate2.qchem.jobs.base atomate2.qchem.jobs.core atomate2.qchem.run atomate2.qchem.sets atomate2.qchem.sets.base atomate2.qchem.sets.core atomate2.settings atomate2.utils atomate2.utils.datetime atomate2.utils.file_client atomate2.utils.log atomate2.utils.path atomate2.utils.testing atomate2.utils.testing.vasp atomate2.vasp atomate2.vasp.builders atomate2.vasp.builders.elastic atomate2.vasp.drones atomate2.vasp.files atomate2.vasp.flows atomate2.vasp.flows.adsorption atomate2.vasp.flows.amset atomate2.vasp.flows.core atomate2.vasp.flows.defect atomate2.vasp.flows.elastic atomate2.vasp.flows.electrode atomate2.vasp.flows.elph atomate2.vasp.flows.eos atomate2.vasp.flows.ferroelectric atomate2.vasp.flows.gruneisen atomate2.vasp.flows.lobster atomate2.vasp.flows.matpes atomate2.vasp.flows.md atomate2.vasp.flows.mp atomate2.vasp.flows.mpmorph atomate2.vasp.flows.mvl atomate2.vasp.flows.phonons atomate2.vasp.flows.qha atomate2.vasp.jobs atomate2.vasp.jobs.adsorption atomate2.vasp.jobs.amset atomate2.vasp.jobs.base atomate2.vasp.jobs.core atomate2.vasp.jobs.defect atomate2.vasp.jobs.elastic atomate2.vasp.jobs.elph atomate2.vasp.jobs.eos atomate2.vasp.jobs.ferroelectric atomate2.vasp.jobs.lobster atomate2.vasp.jobs.matpes atomate2.vasp.jobs.md atomate2.vasp.jobs.mp atomate2.vasp.jobs.mpmorph atomate2.vasp.jobs.mvl atomate2.vasp.jobs.phonons atomate2.vasp.powerups atomate2.vasp.run atomate2.vasp.schemas atomate2.vasp.schemas.adsorption atomate2.vasp.schemas.defect atomate2.vasp.schemas.elph atomate2.vasp.schemas.ferroelectric atomate2.vasp.schemas.md atomate2.vasp.sets atomate2.vasp.sets.base atomate2.vasp.sets.core atomate2.vasp.sets.defect atomate2.vasp.sets.eos atomate2.vasp.sets.matpes atomate2.vasp.sets.mp atomate2.vasp.sets.mpmorph

molecule (atomate2.common.schemas.cclib.TaskDocument attribute) MolRelaxMaker (class in atomate2.vasp.jobs.adsorption) MolStaticMaker (class in atomate2.vasp.jobs.adsorption) monkeypatch_vasp() (in module atomate2.utils.testing.vasp) MPGGADoubleRelaxMaker (class in atomate2.vasp.flows.mp) MPGGADoubleRelaxStaticMaker (class in atomate2.vasp.flows.mp) MPGGAEosDoubleRelaxMaker (class in atomate2.vasp.flows.eos) MPGGAEosMaker (class in atomate2.vasp.flows.eos) MPGGAEosRelaxMaker (class in atomate2.vasp.jobs.eos) MPGGAEosRelaxSetGenerator (class in atomate2.vasp.sets.eos) MPGGAEosStaticMaker (class in atomate2.vasp.jobs.eos) MPGGAEosStaticSetGenerator (class in atomate2.vasp.sets.eos) MPGGARelaxMaker (class in atomate2.vasp.jobs.mp) MPGGARelaxSetGenerator (class in atomate2.vasp.sets.mp) MPGGAStaticMaker (class in atomate2.vasp.jobs.mp) MPGGAStaticSetGenerator (class in atomate2.vasp.sets.mp) MPLegacyEosDoubleRelaxMaker (class in atomate2.vasp.flows.eos) MPLegacyEosMaker (class in atomate2.vasp.flows.eos) MPLegacyEosRelaxMaker (class in atomate2.vasp.jobs.eos) MPLegacyEosRelaxSetGenerator (class in atomate2.vasp.sets.eos) MPLegacyEosStaticMaker (class in atomate2.vasp.jobs.eos) MPLegacyEosStaticSetGenerator (class in atomate2.vasp.sets.eos) MPMetaGGADoubleRelaxMaker (class in atomate2.vasp.flows.mp) MPMetaGGADoubleRelaxStaticMaker (class in atomate2.vasp.flows.mp) MPMetaGGAEosDoubleRelaxMaker (class in atomate2.vasp.flows.eos) MPMetaGGAEosMaker (class in atomate2.vasp.flows.eos) MPMetaGGAEosPreRelaxMaker (class in atomate2.vasp.jobs.eos) MPMetaGGAEosPreRelaxSetGenerator (class in atomate2.vasp.sets.eos) MPMetaGGAEosRelaxMaker (class in atomate2.vasp.jobs.eos) MPMetaGGAEosRelaxSetGenerator (class in atomate2.vasp.sets.eos) MPMetaGGAEosStaticMaker (class in atomate2.vasp.jobs.eos) MPMetaGGAEosStaticSetGenerator (class in atomate2.vasp.sets.eos) MPMetaGGARelaxMaker (class in atomate2.vasp.jobs.mp) MPMetaGGARelaxSetGenerator (class in atomate2.vasp.sets.mp) MPMetaGGAStaticMaker (class in atomate2.vasp.jobs.mp) MPMetaGGAStaticSetGenerator (class in atomate2.vasp.sets.mp) MPMorphEVPostProcess (class in atomate2.common.jobs.eos) MPMorphFastQuenchVaspMDMaker (class in atomate2.vasp.flows.mpmorph) MPMorphMDMaker (class in atomate2.common.flows.mpmorph) MPMorphMDSetGenerator (class in atomate2.vasp.sets.mpmorph) MPMorphMLFFMDMaker (class in atomate2.forcefields.flows.mpmorph) MPMorphPVPostProcess (class in atomate2.common.jobs.eos) MPMorphSlowQuenchVaspMDMaker (class in atomate2.vasp.flows.mpmorph) MPMorphVaspMDMaker (class in atomate2.vasp.flows.mpmorph) MPPreRelaxMaker (class in atomate2.vasp.jobs.mp) MPVaspLobsterMaker (class in atomate2.vasp.flows.mp) MultiMDMaker (class in atomate2.vasp.flows.md) MVLGWBandStructureMaker (class in atomate2.vasp.flows.mvl) MVLGWMaker (class in atomate2.vasp.jobs.mvl) MVLNonSCFMaker (class in atomate2.vasp.jobs.mvl) MVLStaticMaker (class in atomate2.vasp.jobs.mvl)

N

n_bins (atomate2.lobster.schemas.DosComparisons attribute) NEPMDMaker (class in atomate2.forcefields.md) NEPRelaxMaker (class in atomate2.forcefields.jobs) NEPStaticMaker (class in atomate2.forcefields.jobs) NequipMDMaker (class in atomate2.forcefields.md) NequipRelaxMaker (class in atomate2.forcefields.jobs) NequipStaticMaker (class in atomate2.forcefields.jobs) nkpoints (atomate2.amset.schemas.AmsetTaskDocument attribute)

NonRadiativeMaker (class in atomate2.vasp.flows.defect) NonSCFMaker (class in atomate2.cp2k.jobs.core) (class in atomate2.vasp.jobs.core) NonSCFSetGenerator (class in atomate2.cp2k.sets.core) (class in atomate2.vasp.sets.core) npoints_band (atomate2.common.schemas.phonons.PhononComputationalSettings attribute) num_electrons (atomate2.amset.schemas.MeshData attribute) number_of_bonds (atomate2.lobster.schemas.BondsInfo attribute) number_of_considered_ions (atomate2.lobster.schemas.CondensedBondingAnalysis attribute)

O

objects (atomate2.forcefields.schemas.ForceFieldTaskDocument attribute) omegaToTHz (in module atomate2.aims.utils.units) (in module atomate2.common.jobs.anharmonicity) (in module atomate2.common.schemas.phonons) OpticsMaker (class in atomate2.vasp.flows.core) optimization_run_job_dir (atomate2.common.schemas.phonons.PhononJobDirs attribute) optimization_run_uuid (atomate2.common.schemas.phonons.PhononUUIDs attribute) OptMaker (class in atomate2.qchem.jobs.core) OptSetGenerator (class in atomate2.qchem.sets.core) order (atomate2.common.schemas.elastic.ElasticDocument attribute) ordering (atomate2.common.schemas.magnetism.MagneticOrderingInput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute)

ordering_changed (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) orig_inputs (atomate2.cp2k.schemas.task.TaskDocument attribute) output (atomate2.aims.schemas.calculation.Calculation attribute) (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.calculation.Calculation attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) OUTPUT_FILE_NAME (in module atomate2.aims.utils.common) output_file_paths (atomate2.aims.schemas.calculation.Calculation attribute) (atomate2.cp2k.schemas.calculation.Calculation attribute) outputs (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute)

P

parameters (atomate2.aims.schemas.calculation.CalculationInput attribute) (atomate2.aims.schemas.task.InputDoc attribute) parameters_dict (atomate2.common.schemas.anharmonicity.AnharmonicityDoc attribute) PARAMS_JSON_FILE_NAME (in module atomate2.aims.utils.common) parent_structure (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) parse_additional_json() (in module atomate2.common.utils) parse_custodian() (in module atomate2.common.utils) parse_transformations() (in module atomate2.common.utils) pd_entries (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) perc (atomate2.lobster.schemas.Antibonding attribute) (atomate2.lobster.schemas.Bonding attribute) percent_kpoints_abv_limit (atomate2.lobster.schemas.BandOverlapsComparisons attribute) PESScanMaker (class in atomate2.qchem.jobs.core) PESScanSetGenerator (class in atomate2.qchem.sets.core) phonon_bandstructure (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) phonon_doc (atomate2.common.schemas.anharmonicity.AnharmonicityDoc attribute) phonon_dos (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) phonon_runs_has_imaginary_modes (atomate2.common.schemas.gruneisen.GruneisenParameterDocument attribute) PHONON_SYMPREC (atomate2.settings.Atomate2Settings attribute) PhononDisplacementMaker (class in atomate2.aims.jobs.phonons) (class in atomate2.vasp.jobs.phonons) PhononDisplacementMakerSocket (class in atomate2.aims.jobs.phonons) PhononMaker (class in atomate2.aims.flows.phonons) (class in atomate2.forcefields.flows.phonons) (class in atomate2.vasp.flows.phonons) phonopy_settings (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) PI (in module atomate2.aims.utils.units) pi (in module atomate2.aims.utils.units) pk_stresses (atomate2.common.schemas.elastic.FittingData attribute) plus (atomate2.common.schemas.gruneisen.GruneisenInputDirs attribute) (atomate2.common.schemas.gruneisen.PhononRunsImaginaryModes attribute) polarization_analysis() (in module atomate2.vasp.jobs.ferroelectric)

polarization_change (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) polarization_change_norm (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) polarization_max_spline_jumps (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) polarization_quanta (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) PolarizationMaker (class in atomate2.vasp.jobs.core) postprocess_orderings() (in module atomate2.common.jobs.magnetism) PostProcessEosEnergy (class in atomate2.common.jobs.eos) PostProcessEosPressure (class in atomate2.common.jobs.eos) potential (atomate2.cp2k.schemas.task.AtomicKind attribute) prepare_band_input() (in module atomate2.aims.utils.bands) pressure (atomate2.common.schemas.qha.PhononQHADoc attribute) pretty_formula (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) prev_calc_dir_argname (atomate2.aims.flows.anharmonicity.AnharmonicityMaker property) (atomate2.aims.flows.elastic.ElasticMaker property) (atomate2.aims.flows.phonons.PhononMaker property) (atomate2.common.flows.anharmonicity.BaseAnharmonicityMaker property) (atomate2.common.flows.elastic.BaseElasticMaker property) (atomate2.common.flows.gruneisen.BaseGruneisenMaker property) (atomate2.common.flows.phonons.BasePhononMaker property) (atomate2.common.flows.qha.CommonQhaMaker property) (atomate2.forcefields.flows.elastic.ElasticMaker property) (atomate2.forcefields.flows.gruneisen.GruneisenMaker property) (atomate2.forcefields.flows.phonons.PhononMaker property) (atomate2.forcefields.flows.qha.CHGNetQhaMaker property) (atomate2.vasp.flows.elastic.ElasticMaker property) (atomate2.vasp.flows.gruneisen.GruneisenMaker property) (atomate2.vasp.flows.phonons.PhononMaker property) (atomate2.vasp.flows.qha.QhaMaker property) primitive_matrix (atomate2.common.schemas.anharmonicity.AnharmonicityDoc attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) process_item() (atomate2.common.builders.magnetism.MagneticOrderingsBuilder method) (atomate2.vasp.builders.elastic.ElasticBuilder method)

Q

q1 (atomate2.common.schemas.defects.CCDDocument attribute) q2 (atomate2.common.schemas.defects.CCDDocument attribute) QCHEM_CMD (atomate2.settings.Atomate2Settings attribute) QCHEM_CUSTODIAN_MAX_ERRORS (atomate2.settings.Atomate2Settings attribute) QCHEM_HANDLE_UNSUCCESSFUL (atomate2.settings.Atomate2Settings attribute) qchem_job() (in module atomate2.qchem.jobs.base)

QCHEM_MAX_CORES (atomate2.settings.Atomate2Settings attribute) QCHEM_STORE_ADDITIONAL_JSON (atomate2.settings.Atomate2Settings attribute) QChemDrone (class in atomate2.qchem.drones) QCInputGenerator (class in atomate2.qchem.sets.base) QCInputSet (class in atomate2.qchem.sets.base) QhaMaker (class in atomate2.vasp.flows.qha)

R

raw (atomate2.common.schemas.elastic.ElasticTensorDocument attribute) raw_data (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) raw_electron_polarization (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) raw_ion_polarization (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) read_saved_json() (in module atomate2.lobster.schemas) recursive_update() (in module atomate2.cp2k.sets.base) ref_dir (atomate2.vasp.schemas.defect.FiniteDifferenceDocument attribute) relax_output (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) RelaxBandStructureMaker (class in atomate2.cp2k.flows.core) (class in atomate2.vasp.flows.core) RelaxConstVolMaker (class in atomate2.vasp.jobs.core) RelaxConstVolSetGenerator (class in atomate2.vasp.sets.core) relaxed_index1 (atomate2.common.schemas.defects.CCDDocument attribute) relaxed_index2 (atomate2.common.schemas.defects.CCDDocument attribute) RelaxJobSummary (class in atomate2.common.jobs.electrode) RelaxMaker (class in atomate2.aims.jobs.core) (class in atomate2.cp2k.jobs.core) (class in atomate2.vasp.jobs.core) RelaxSetGenerator (class in atomate2.cp2k.sets.core) (class in atomate2.vasp.sets.core) relevant_bonds (atomate2.lobster.schemas.SiteInfo attribute) remove() (atomate2.utils.file_client.FileClient method) remove_adsorbate() (in module atomate2.vasp.jobs.adsorption) rename() (atomate2.utils.file_client.FileClient method) rename_files() (in module atomate2.common.files)

restart_from_projection (atomate2.lobster.schemas.LobsteroutModel attribute) restart_from_uuid() (atomate2.vasp.flows.md.MultiMDMaker method) retrieve_structure_from_materials_project() (in module atomate2.common.jobs.utils) revert_default_dtype() (in module atomate2.forcefields.utils) run_adslabs_job() (in module atomate2.vasp.jobs.adsorption) run_aims() (in module atomate2.aims.run) run_aims_socket() (in module atomate2.aims.run) run_amset() (in module atomate2.amset.run) run_amset_deformations() (in module atomate2.vasp.jobs.amset) run_cp2k() (in module atomate2.cp2k.run) run_displacements() (in module atomate2.common.jobs.anharmonicity) run_elastic_deformations() (in module atomate2.common.jobs.elastic) run_elph_displacements() (in module atomate2.vasp.jobs.elph) run_lobster() (in module atomate2.lobster.run) run_ordering_calculations() (in module atomate2.common.jobs.magnetism) run_phonon_displacements() (in module atomate2.common.jobs.phonons) run_phonon_jobs() (in module atomate2.common.jobs.gruneisen) run_qchem() (in module atomate2.qchem.run) run_stats (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) run_time (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) run_type (atomate2.cp2k.schemas.calculation.Calculation attribute) run_type() (in module atomate2.cp2k.schemas.calc_types.utils) run_vasp() (in module atomate2.vasp.run) RunType (class in atomate2.cp2k.schemas.calc_types.enums)

S

same_branch_polarization (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) saveprojectiontofile (atomate2.lobster.schemas.LobsterinModel attribute) sc_entry_and_locpot_from_prv() (atomate2.common.flows.defect.FormationEnergyMaker method) (atomate2.vasp.flows.defect.FormationEnergyMaker method) scattering (atomate2.amset.schemas.UsageStats attribute) scattering_labels (atomate2.amset.schemas.AmsetTaskDocument attribute) scattering_rates (atomate2.amset.schemas.MeshData attribute) scf (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) seebeck (atomate2.amset.schemas.TransportData attribute) SevenNetRelaxMaker (class in atomate2.forcefields.jobs) SevenNetStaticMaker (class in atomate2.forcefields.jobs) should_stop_children() (in module atomate2.aims.run) (in module atomate2.cp2k.run) (in module atomate2.qchem.run) (in module atomate2.vasp.run) shrink_expand_structure() (in module atomate2.common.jobs.gruneisen) sigma_dict (atomate2.common.schemas.anharmonicity.AnharmonicityDoc attribute) SinglePointMaker (class in atomate2.qchem.jobs.core) SinglePointSetGenerator (class in atomate2.qchem.sets.core) site_potentials (atomate2.lobster.schemas.LobsterTaskDocument attribute) sites (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) (atomate2.lobster.schemas.Sites attribute) SlabRelaxMaker (class in atomate2.vasp.jobs.adsorption) SlabStaticMaker (class in atomate2.vasp.jobs.adsorption) SlowQuenchMaker (class in atomate2.common.flows.mpmorph) SlowQuenchMLFFMDMaker (class in atomate2.forcefields.flows.mpmorph) SlowQuenchVaspMaker (class in atomate2.vasp.jobs.mpmorph) snyder_ac (atomate2.common.schemas.elastic.DerivedProperties attribute) snyder_opt (atomate2.common.schemas.elastic.DerivedProperties attribute) snyder_total (atomate2.common.schemas.elastic.DerivedProperties attribute) soc (atomate2.amset.schemas.AmsetTaskDocument attribute) SocketIOStaticMaker (class in atomate2.aims.jobs.core) sort_by_quantity() (atomate2.common.jobs.eos.EOSPostProcessor method) sort_pos_dist() (in module atomate2.common.schemas.defects) spawn_defect_q_jobs() (in module atomate2.common.jobs.defect) spawn_energy_curve_calcs() (in module atomate2.common.jobs.defect) start (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) state (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) static_dirs1 (atomate2.common.schemas.defects.CCDDocument attribute) static_dirs2 (atomate2.common.schemas.defects.CCDDocument attribute) static_run_job_dir (atomate2.common.schemas.phonons.PhononJobDirs attribute) static_run_uuid (atomate2.common.schemas.phonons.PhononUUIDs attribute) static_uuids1 (atomate2.common.schemas.defects.CCDDocument attribute) static_uuids2 (atomate2.common.schemas.defects.CCDDocument attribute) StaticDeformationMaker (class in atomate2.vasp.jobs.amset) StaticMaker (class in atomate2.aims.jobs.core) (class in atomate2.cp2k.jobs.core) (class in atomate2.vasp.jobs.core) StaticSetGenerator (class in atomate2.cp2k.sets.core) (class in atomate2.vasp.sets.core) Status (class in atomate2.cp2k.schemas.calculation) store_results() (in module atomate2.common.jobs.anharmonicity) STORE_VOLUMETRIC_DATA (in module atomate2.aims.schemas.calculation) strains (atomate2.common.schemas.elastic.FittingData attribute)

stress (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.OutputDoc attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) stress_sign_correction (atomate2.aims.flows.elastic.ElasticMaker property) (atomate2.common.flows.elastic.BaseElasticMaker property) stresses (atomate2.aims.schemas.calculation.CalculationOutput attribute) strip_hostname() (in module atomate2.utils.path) strongest_bonds (atomate2.lobster.schemas.LobsterTaskDocument attribute) strongest_bonds_cation_anion (atomate2.lobster.schemas.LobsterTaskDocument attribute) strongest_bonds_icobi (atomate2.lobster.schemas.StrongestBonds attribute) strongest_bonds_icohp (atomate2.lobster.schemas.StrongestBonds attribute) strongest_bonds_icoop (atomate2.lobster.schemas.StrongestBonds attribute) structure (atomate2.aims.schemas.calculation.CalculationInput attribute) (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.aims.schemas.task.ConvergenceSummary attribute) (atomate2.aims.schemas.task.InputDoc attribute) (atomate2.aims.schemas.task.OutputDoc attribute) (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.common.jobs.defect.CCDInput attribute) (atomate2.common.jobs.electrode.RelaxJobSummary attribute) (atomate2.common.schemas.anharmonicity.AnharmonicityDoc attribute) (atomate2.common.schemas.elastic.ElasticDocument attribute) (atomate2.common.schemas.magnetism.MagneticOrderingInput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.common.schemas.qha.PhononQHADoc attribute) (atomate2.cp2k.schemas.calculation.CalculationInput attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) (atomate2.cp2k.schemas.task.InputSummary attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) (atomate2.lobster.schemas.LobsterTaskDocument attribute) (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) (atomate2.vasp.schemas.md.MultiMDOutput attribute) (atomate2.vasp.sets.base.VaspInputGenerator attribute) structure1 (atomate2.common.schemas.defects.CCDDocument attribute) structure2 (atomate2.common.schemas.defects.CCDDocument attribute) structure_to_conventional() (in module atomate2.common.jobs.utils) structure_to_primitive() (in module atomate2.common.jobs.utils) structures (atomate2.vasp.schemas.adsorption.AdsorptionDocument attribute) (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) summed_spins (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) supercell_matrix (atomate2.common.schemas.anharmonicity.AnharmonicityDoc attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) SupercellElectronPhononDisplacedStructureMaker (class in atomate2.vasp.jobs.elph) SUPPORTED_CODES (in module atomate2.common.flows.anharmonicity) (in module atomate2.common.flows.phonons) supported_eos (in module atomate2.common.flows.qha) symmetry (atomate2.common.schemas.magnetism.MagneticOrderingInput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) symmetry_changed (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) SYMPREC (atomate2.settings.Atomate2Settings attribute)

T

t_max (atomate2.common.schemas.qha.PhononQHADoc attribute) tags (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.common.schemas.cclib.TaskDocument attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) tanimoto_orb_d (atomate2.lobster.schemas.DosComparisons attribute) tanimoto_orb_f (atomate2.lobster.schemas.DosComparisons attribute) tanimoto_orb_p (atomate2.lobster.schemas.DosComparisons attribute) tanimoto_orb_s (atomate2.lobster.schemas.DosComparisons attribute) tanimoto_summed (atomate2.lobster.schemas.DosComparisons attribute) task_label (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.common.schemas.cclib.TaskDocument attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) task_label_order (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) task_name (atomate2.cp2k.schemas.calculation.Calculation attribute) task_type (atomate2.aims.schemas.task.AimsTaskDoc property) (atomate2.cp2k.schemas.calculation.Calculation attribute) task_type() (in module atomate2.cp2k.schemas.calc_types.utils) taskdoc_run_job_dir (atomate2.common.schemas.phonons.PhononJobDirs attribute) TaskState (class in atomate2.aims.schemas.calculation) TaskType (class in atomate2.cp2k.schemas.calc_types.enums) temperatures (atomate2.amset.schemas.TransportData attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.common.schemas.qha.PhononQHADoc attribute) (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) temperatures_thermal_displacements (atomate2.common.schemas.phonons.ThermalDisplacementData attribute) tensor_average() (in module atomate2.amset.run) thermal_conductivity_slack (atomate2.common.schemas.gruneisen.GruneisenDerivedProperties attribute) thermal_displacement_data (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) thermal_displacement_matrix (atomate2.common.schemas.phonons.ThermalDisplacementData attribute) thermal_displacement_matrix_cif (atomate2.common.schemas.phonons.ThermalDisplacementData attribute) thermal_expansion (atomate2.common.schemas.qha.PhononQHADoc attribute) threads (atomate2.lobster.schemas.LobsteroutModel attribute) THZ (in module atomate2.aims.utils.units) TightConstVolRelaxMaker (class in atomate2.vasp.jobs.core) TightRelaxConstVolMaker (class in atomate2.vasp.jobs.core) TightRelaxConstVolSetGenerator (class in atomate2.vasp.sets.core) TightRelaxMaker (class in atomate2.vasp.jobs.core) TightRelaxSetGenerator (class in atomate2.vasp.sets.core) timing (atomate2.lobster.schemas.LobsteroutModel attribute) TMPDIR_NAME (in module atomate2.aims.utils.common) total (atomate2.amset.schemas.UsageStats attribute) total_dft_energy (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) total_magnetization (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) total_magnetization_per_formula_unit (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) total_magnetization_per_unit_volume (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) total_spilling (atomate2.lobster.schemas.LobsteroutModel attribute) total_time (atomate2.cp2k.schemas.calculation.RunStatistics attribute) traj_ids (atomate2.vasp.schemas.md.MultiMDOutput attribute) trajectory (atomate2.aims.schemas.task.OutputDoc attribute) trans_v (atomate2.common.schemas.elastic.DerivedProperties attribute) transformations (atomate2.aims.schemas.task.AimsTaskDoc attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) TransitionStateMaker (class in atomate2.qchem.jobs.core) TransitionStateSetGenerator (class in atomate2.qchem.sets.core) TransmuterMaker (class in atomate2.cp2k.jobs.core) (class in atomate2.vasp.jobs.core) transport (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.amset.schemas.UsageStats attribute) type_charges (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) TYPE_CHECKING (in module atomate2.aims.files) (in module atomate2.aims.flows.anharmonicity) (in module atomate2.aims.flows.core) (in module atomate2.aims.flows.elastic) (in module atomate2.aims.flows.eos) (in module atomate2.aims.flows.phonons) (in module atomate2.aims.jobs.base) (in module atomate2.aims.jobs.convergence) (in module atomate2.aims.jobs.core) (in module atomate2.aims.jobs.magnetism) (in module atomate2.aims.run) (in module atomate2.aims.schemas.calculation) (in module atomate2.aims.utils.bands) (in module atomate2.amset.files) (in module atomate2.common.builders.magnetism) (in module atomate2.common.flows.anharmonicity) (in module atomate2.common.flows.defect) (in module atomate2.common.flows.elastic) (in module atomate2.common.flows.electrode) (in module atomate2.common.flows.eos) (in module atomate2.common.flows.gruneisen) (in module atomate2.common.flows.magnetism) (in module atomate2.common.flows.mpmorph) (in module atomate2.common.flows.phonons) (in module atomate2.common.flows.qha) (in module atomate2.common.jobs.anharmonicity) (in module atomate2.common.jobs.defect) (in module atomate2.common.jobs.elastic) (in module atomate2.common.jobs.electrode) (in module atomate2.common.jobs.eos) (in module atomate2.common.jobs.gruneisen) (in module atomate2.common.jobs.magnetism) (in module atomate2.common.jobs.phonons) (in module atomate2.common.jobs.qha) (in module atomate2.common.jobs.utils) (in module atomate2.common.powerups) (in module atomate2.common.utils) (in module atomate2.cp2k.files) (in module atomate2.cp2k.flows.core) (in module atomate2.cp2k.jobs.base) (in module atomate2.cp2k.jobs.core) (in module atomate2.cp2k.run) (in module atomate2.cp2k.sets.core) (in module atomate2.forcefields.flows.eos) (in module atomate2.forcefields.flows.mpmorph) (in module atomate2.forcefields.flows.relax) (in module atomate2.forcefields.jobs) (in module atomate2.forcefields.md) (in module atomate2.forcefields.utils) (in module atomate2.lobster.files) (in module atomate2.lobster.run) (in module atomate2.qchem.files) (in module atomate2.qchem.flows.core) (in module atomate2.qchem.jobs.base) (in module atomate2.qchem.jobs.core) (in module atomate2.qchem.run) (in module atomate2.qchem.sets.base) (in module atomate2.utils.file_client) (in module atomate2.utils.testing.vasp) (in module atomate2.vasp.builders.elastic) (in module atomate2.vasp.files) (in module atomate2.vasp.flows.adsorption) (in module atomate2.vasp.flows.amset) (in module atomate2.vasp.flows.core) (in module atomate2.vasp.flows.defect) (in module atomate2.vasp.flows.elastic) (in module atomate2.vasp.flows.electrode) (in module atomate2.vasp.flows.elph) (in module atomate2.vasp.flows.eos) (in module atomate2.vasp.flows.ferroelectric) (in module atomate2.vasp.flows.lobster) (in module atomate2.vasp.flows.matpes) (in module atomate2.vasp.flows.md) (in module atomate2.vasp.flows.mp) (in module atomate2.vasp.flows.mpmorph) (in module atomate2.vasp.flows.mvl) (in module atomate2.vasp.flows.phonons) (in module atomate2.vasp.jobs.adsorption) (in module atomate2.vasp.jobs.amset) (in module atomate2.vasp.jobs.base) (in module atomate2.vasp.jobs.core) (in module atomate2.vasp.jobs.elastic) (in module atomate2.vasp.jobs.elph) (in module atomate2.vasp.jobs.eos) (in module atomate2.vasp.jobs.ferroelectric) (in module atomate2.vasp.jobs.lobster) (in module atomate2.vasp.jobs.matpes) (in module atomate2.vasp.jobs.md) (in module atomate2.vasp.jobs.mp) (in module atomate2.vasp.jobs.mpmorph) (in module atomate2.vasp.jobs.mvl) (in module atomate2.vasp.run) (in module atomate2.vasp.sets.base) (in module atomate2.vasp.sets.core) (in module atomate2.vasp.sets.eos) (in module atomate2.vasp.sets.matpes)

U

UniformBandStructureMaker (class in atomate2.vasp.flows.core) universal_anisotropy (atomate2.common.schemas.elastic.DerivedProperties attribute) update_cp2k_custodian_handlers() (in module atomate2.cp2k.powerups) update_custodian_handlers() (in module atomate2.common.powerups) update_static_maker() (atomate2.common.flows.electrode.ElectrodeInsertionMaker method) (atomate2.vasp.flows.electrode.ElectrodeInsertionMaker method) update_targets() (atomate2.common.builders.magnetism.MagneticOrderingsBuilder method) (atomate2.vasp.builders.elastic.ElasticBuilder method) update_user_incar_settings() (in module atomate2.vasp.powerups) update_user_incar_settings_maker() (in module atomate2.vasp.jobs.lobster) update_user_input_settings() (in module atomate2.cp2k.powerups) update_user_kpoints_settings() (in module atomate2.cp2k.powerups) (in module atomate2.vasp.powerups) update_user_potcar_functional() (in module atomate2.vasp.powerups)

update_user_potcar_settings() (in module atomate2.vasp.powerups) update_vasp_custodian_handlers() (in module atomate2.vasp.powerups) update_vasp_input_generators() (in module atomate2.vasp.powerups) updates (in module atomate2.vasp.sets.base) usage_stats (atomate2.amset.schemas.AmsetTaskDocument attribute) use_auto_ispin() (in module atomate2.vasp.powerups) usedecimalplaces (atomate2.lobster.schemas.LobsterinModel attribute) uuid (atomate2.common.jobs.defect.CCDInput attribute) (atomate2.common.jobs.electrode.RelaxJobSummary attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) uuids (atomate2.common.schemas.elastic.FittingData attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute)

V

v (in module atomate2.vasp.sets.base) v_hartree (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) validate_maker() (atomate2.common.flows.defect.FormationEnergyMaker method) (atomate2.vasp.flows.defect.FormationEnergyMaker method) VASP_CMD (atomate2.settings.Atomate2Settings attribute) VASP_CUSTODIAN_MAX_ERRORS (atomate2.settings.Atomate2Settings attribute) vasp_dir (atomate2.vasp.schemas.md.MultiMDOutput attribute) VASP_GAMMA_CMD (atomate2.settings.Atomate2Settings attribute) VASP_HANDLE_UNSUCCESSFUL (atomate2.settings.Atomate2Settings attribute) VASP_INCAR_UPDATES (atomate2.settings.Atomate2Settings attribute) VASP_INHERIT_INCAR (atomate2.settings.Atomate2Settings attribute) vasp_job() (in module atomate2.vasp.jobs.base) VASP_NCL_CMD (atomate2.settings.Atomate2Settings attribute) VASP_OUTPUT_FILES (in module atomate2.lobster.files) (in module atomate2.lobster.jobs) VASP_RUN_BADER (atomate2.settings.Atomate2Settings attribute) VASP_RUN_DDEC6 (atomate2.settings.Atomate2Settings attribute) VASP_STORE_ADDITIONAL_JSON (atomate2.settings.Atomate2Settings attribute) VASP_STORE_VOLUMETRIC_DATA (atomate2.settings.Atomate2Settings attribute)

VASP_VDW_KERNEL_DIR (atomate2.settings.Atomate2Settings attribute) VASP_VOLUME_CHANGE_WARNING_TOL (atomate2.settings.Atomate2Settings attribute) VASP_ZIP_FILES (atomate2.settings.Atomate2Settings attribute) VaspAmsetMaker (class in atomate2.vasp.flows.amset) VaspDrone (class in atomate2.vasp.drones) VaspInputGenerator (class in atomate2.vasp.sets.base) VaspLobsterMaker (class in atomate2.vasp.flows.lobster) VaspToTHz (in module atomate2.common.schemas.phonons) vb_idx (atomate2.amset.schemas.MeshData attribute) vbm (atomate2.aims.schemas.calculation.CalculationOutput attribute) (atomate2.aims.schemas.task.OutputDoc attribute) (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) vbms (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) velocities (atomate2.amset.schemas.MeshData attribute) volume_per_formula_unit (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) volume_temperature (atomate2.common.schemas.qha.PhononQHADoc attribute) volumes (atomate2.common.schemas.qha.PhononQHADoc attribute)

W

warning_lines (atomate2.lobster.schemas.LobsteroutModel attribute) warnings (atomate2.common.schemas.elastic.ElasticDocument attribute) (atomate2.cp2k.schemas.task.AnalysisSummary attribute) which_bonds (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) (atomate2.lobster.schemas.StrongestBonds attribute) write_aims_input_set() (in module atomate2.aims.files)

write_amset_settings() (in module atomate2.amset.files) write_cp2k_input_set() (in module atomate2.cp2k.files) write_input() (atomate2.cp2k.sets.base.Cp2kInputSet method) (atomate2.qchem.sets.base.QCInputSet method) write_vasp_input_set() (in module atomate2.vasp.files) writing (atomate2.amset.schemas.UsageStats attribute) wswqs (atomate2.vasp.schemas.defect.FiniteDifferenceDocument attribute)

X

xc (atomate2.aims.schemas.task.InputDoc attribute) (atomate2.cp2k.schemas.task.InputSummary attribute)

Y

y_mod (atomate2.common.schemas.elastic.DerivedProperties attribute)

Z

zpath() (in module atomate2.lobster.schemas) (in module atomate2.utils.testing.vasp)

zval_dict (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute)