Index

A

AA (in module atomate2.aims.utils.units) abspath() (atomate2.utils.file_client.FileClient method) 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) adsorption_calculations() (in module atomate2.vasp.jobs.adsorption) AdsorptionDocument (class in atomate2.vasp.schemas.adsorption) AdsorptionMaker (class in atomate2.vasp.flows.adsorption) all_structures (atomate2.common.schemas.transform.SQSTask property) amset (in module atomate2.amset.schemas) AmsetMaker (class in atomate2.amset.jobs) AmsetTaskDocument (class in atomate2.amset.schemas) AMU (in module atomate2.aims.utils.units) AnalysisSummary (class in atomate2.cp2k.schemas.task) analyze_free_energy() (in module atomate2.common.jobs.qha) AnharmonicityDoc (class in atomate2.common.schemas.anharmonicity) Antibonding (class in atomate2.lobster.schemas) apply_strain_to_structure() (in module atomate2.common.jobs.eos) ApproxNebHostRelaxMaker (class in atomate2.vasp.jobs.approx_neb) ApproxNebImageRelaxMaker (class in atomate2.vasp.jobs.approx_neb) ApproxNebSetGenerator (class in atomate2.vasp.sets.approx_neb) as_formation_energy_diagram() (atomate2.common.schemas.defects.FormationEnergyDiagramDocument method) ase_calculator() (in module atomate2.forcefields.utils) ase_calculator_name (atomate2.forcefields.flows.phonons.PhononMaker property) (atomate2.forcefields.utils.ForceFieldMixin property) 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.jobs module atomate2.aims.run module atomate2.aims.schemas 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.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.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.neb module atomate2.common.jobs.phonons module atomate2.common.jobs.qha module atomate2.common.jobs.transform 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.schemas.transform 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.neb 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.common 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.approx_neb 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.neb 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.approx_neb module atomate2.vasp.sets.base module atomate2.vasp.sets.core module atomate2.vasp.sets.defect module atomate2.vasp.sets.eos module atomate2.vasp.sets.mpmorph module Atomate2Settings (class in atomate2.settings) AtomicKind (class in atomate2.cp2k.schemas.task) AtomicKindSummary (class in atomate2.cp2k.schemas.task) auto_fileclient() (in module atomate2.utils.file_client)

B

bandgap_tol (atomate2.vasp.sets.approx_neb.ApproxNebSetGenerator attribute) BandOverlapsComparisons (class in atomate2.lobster.schemas) BandStructureMaker (class in atomate2.cp2k.flows.core) (class in atomate2.vasp.flows.core) 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) Bohr (in module atomate2.forcefields.utils) Bonding (class in atomate2.lobster.schemas) BondsInfo (class in atomate2.lobster.schemas) bulk_supercell_calculation() (in module atomate2.common.jobs.defect) BulkRelaxMaker (class in atomate2.vasp.jobs.adsorption)

C

calc_type() (in module atomate2.cp2k.schemas.calc_types.utils) CalcQualitySummary (class in atomate2.lobster.schemas) 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) Calculation (class in atomate2.cp2k.schemas.calculation) CalculationInput (class in atomate2.cp2k.schemas.calculation) CalculationOutput (class in atomate2.cp2k.schemas.calculation) calculator (atomate2.forcefields.utils.ForceFieldMixin property) call_md_maker() (atomate2.common.flows.mpmorph.SlowQuenchMaker method) (atomate2.forcefields.flows.mpmorph.SlowQuenchMLFFMDMaker method) (atomate2.vasp.jobs.mpmorph.SlowQuenchVaspMaker method) CCDDocument (class in atomate2.common.schemas.defects) CCDInput (class in atomate2.common.jobs.defect) cclib_calculate() (in module atomate2.common.schemas.cclib) CellOptMaker (class in atomate2.cp2k.jobs.core) CellOptSetGenerator (class in atomate2.cp2k.sets.core) ChargeComparisons (class in atomate2.lobster.schemas) ChargeSpilling (class in atomate2.lobster.schemas) ChargeStateRelaxSetGenerator (class in atomate2.vasp.sets.defect) ChargeStateStaticSetGenerator (class in atomate2.vasp.sets.defect) check() (atomate2.vasp.run.VaspNebFilesValidator method) check_charge_state() (in module atomate2.common.jobs.defect) check_converged() (in module atomate2.amset.run) check_structure() (atomate2.common.jobs.transform.SQS static method) CHGNetQhaMaker (class in atomate2.forcefields.flows.qha) CHGNetVaspRelaxMaker (class in atomate2.forcefields.flows.relax)

cleanup_aims_outputs() (in module atomate2.aims.files) cleanup_cp2k_outputs() (in module atomate2.cp2k.files) cleanup_dft() (atomate2.cp2k.schemas.calculation.CalculationInput class method) close() (atomate2.utils.file_client.FileClient method) CohpPlotData (class in atomate2.lobster.schemas) collect_neb_output() (in module atomate2.vasp.jobs.neb) CommonEosMaker (class in atomate2.common.flows.eos) CommonQhaMaker (class in atomate2.common.flows.qha) compute_gruneisen_param() (in module atomate2.common.jobs.gruneisen) CondensedBondingAnalysis (class in atomate2.lobster.schemas) 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) 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.vasp.files) copy_wavecar() (in module atomate2.vasp.jobs.eos) cp2k_job() (in module atomate2.cp2k.jobs.base) 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) cwd() (in module atomate2.aims.utils.common)

D

datetime_str() (in module atomate2.aims.utils) (in module atomate2.utils.datetime) 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_INCAR_SETTINGS (in module atomate2.vasp.flows.defect) DEFECT_KPOINT_SETTINGS (in module atomate2.vasp.flows.defect) DeformationPotentialMaker (class in atomate2.vasp.flows.amset)

delete_files() (in module atomate2.common.files) DenseUniformMaker (class in atomate2.vasp.jobs.amset) DerivedProperties (class in atomate2.common.schemas.elastic) dev (in module atomate2.cli) DictBonds (class in atomate2.lobster.schemas) DictIons (class in atomate2.lobster.schemas) DielectricMaker (class in atomate2.vasp.jobs.core) dir_name (atomate2.common.jobs.electrode.RelaxJobSummary attribute) DosComparisons (class in atomate2.lobster.schemas) DoubleOptMaker (class in atomate2.qchem.flows.core) DoubleRelaxMaker (class in atomate2.cp2k.flows.core) (class in atomate2.vasp.flows.core)

E

ElasticBuilder (class in atomate2.vasp.builders.elastic) ElasticDocument (class in atomate2.common.schemas.elastic) ElasticMaker (class in atomate2.forcefields.flows.elastic) (class in atomate2.vasp.flows.elastic) ElasticRelaxMaker (class in atomate2.vasp.jobs.elastic) ElasticTensorDocument (class in atomate2.common.schemas.elastic) ElasticWarnings (class in atomate2.common.schemas.elastic) ElectrodeInsertionMaker (class in atomate2.common.flows.electrode) (class in atomate2.vasp.flows.electrode) ElectronPhononMaker (class in atomate2.vasp.flows.elph) ElectronPhononRenormalisationDoc (class in atomate2.vasp.schemas.elph) ElectronPhononSetGenerator (class in atomate2.vasp.sets.core) ensure_indexes() (atomate2.common.builders.magnetism.MagneticOrderingsBuilder method) (atomate2.vasp.builders.elastic.ElasticBuilder method) entry (atomate2.common.jobs.electrode.RelaxJobSummary attribute)

enumerate_magnetic_orderings() (in module atomate2.common.jobs.magnetism) 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) EquilibriumVolumeMaker (class in atomate2.common.flows.mpmorph) 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

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) FerroelectricMaker (class in atomate2.vasp.flows.ferroelectric) FileClient (class in atomate2.utils.file_client) find_and_filter_files() (in module atomate2.common.files) find_recent_logfile() (in module atomate2.utils.path) FiniteDifferenceDocument (class in atomate2.vasp.schemas.defect) fit() (atomate2.common.jobs.eos.EOSPostProcessor method) fit_elastic_tensor() (in module atomate2.common.jobs.elastic) FittingData (class in atomate2.common.schemas.elastic) flatten_dict() (atomate2.utils.testing.vasp.TestData static method) ForceConstants (class in atomate2.common.schemas.phonons) forcefield_job() (in module atomate2.forcefields.jobs) forcefield_objects (atomate2.forcefields.schemas.ForceFieldMeta property) ForceFieldEosMaker (class in atomate2.forcefields.flows.eos) ForceFieldMDMaker (class in atomate2.forcefields.md) ForceFieldMeta (class in atomate2.forcefields.schemas) ForceFieldMixin (class in atomate2.forcefields.utils) ForceFieldMoleculeTaskDocument (class in atomate2.forcefields.schemas) ForceFieldNebFromEndpointsMaker (class in atomate2.forcefields.neb) ForceFieldNebFromImagesMaker (class in atomate2.forcefields.neb) ForceFieldQhaMaker (class in atomate2.forcefields.flows.qha) ForceFieldRelaxMaker (class in atomate2.forcefields.jobs) ForceFieldStaticMaker (class in atomate2.forcefields.jobs) ForceFieldTaskDocument (class in atomate2.forcefields.schemas) ForceMaker (class in atomate2.qchem.jobs.core) ForceSetGenerator (class in atomate2.qchem.sets.core) FormationEnergyDiagramDocument (class in atomate2.common.schemas.defects) FormationEnergyMaker (class in atomate2.common.flows.defect) (class in atomate2.vasp.flows.defect) 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_ase_compatible_result() (atomate2.forcefields.schemas.ForceFieldTaskDocument class method) from_ase_task_doc() (atomate2.forcefields.schemas.ForceFieldMoleculeTaskDocument 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_directory() (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.utils.testing.vasp.TestData class method) (atomate2.vasp.schemas.defect.FiniteDifferenceDocument class method) from_entries() (atomate2.common.schemas.defects.CCDDocument class method) from_force_field_name() (atomate2.forcefields.flows.elastic.ElasticMaker class method) (atomate2.forcefields.flows.eos.ForceFieldEosMaker class method) (atomate2.forcefields.flows.mpmorph.FastQuenchMLFFMDMaker class method) (atomate2.forcefields.flows.phonons.PhononMaker class method) (atomate2.forcefields.flows.qha.ForceFieldQhaMaker class method) (atomate2.forcefields.neb.ForceFieldNebFromEndpointsMaker 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.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)

G

g (in module atomate2.vasp.sets.base) 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_ccd_documents() (in module atomate2.common.jobs.defect) get_charge_density() (atomate2.common.flows.electrode.ElectrodeInsertionMaker method) (atomate2.vasp.flows.electrode.ElectrodeInsertionMaker static method) (in module atomate2.vasp.jobs.approx_neb) 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_entry() (atomate2.cp2k.schemas.task.TaskDocument static method) get_factor() (in module atomate2.common.schemas.phonons) get_images_from_endpoints() (in module atomate2.common.jobs.neb) 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_job_uuid_name_map() (in module atomate2.utils.testing.common) 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_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_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_matrix() (in module atomate2.common.utils) get_supercell_size() (in module atomate2.common.jobs.phonons) (in module atomate2.common.jobs.qha) 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) glob() (atomate2.utils.file_client.FileClient method) GRID_KEYS (in module atomate2.vasp.flows.defect) GruneisenDerivedProperties (class in atomate2.common.schemas.gruneisen) GruneisenInputDirs (class in atomate2.common.schemas.gruneisen) GruneisenMaker (class in atomate2.forcefields.flows.gruneisen) (class in atomate2.vasp.flows.gruneisen) GruneisenParameterDocument (class in atomate2.common.schemas.gruneisen) gunzip() (atomate2.utils.file_client.FileClient method) gunzip_files() (in module atomate2.common.files) 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) 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

incar_updates (atomate2.vasp.sets.approx_neb.ApproxNebSetGenerator property) (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.NebSetGenerator property) (atomate2.vasp.sets.core.NonSCFSetGenerator property) (atomate2.vasp.sets.core.RelaxConstVolSetGenerator 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.mpmorph.MPMorphMDSetGenerator property)

initialize_logger() (in module atomate2.utils.log) InputSummary (class in atomate2.cp2k.schemas.task) interpolate_structures() (in module atomate2.vasp.jobs.ferroelectric) is_dir() (atomate2.utils.file_client.FileClient method) is_file() (atomate2.utils.file_client.FileClient method) is_valid (atomate2.cp2k.sets.base.Cp2kInputSet property)

J

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

K

k (in module atomate2.vasp.sets.base) 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

LineModeBandStructureMaker (class in atomate2.vasp.flows.core) link() (atomate2.utils.file_client.FileClient method) listdir() (atomate2.utils.file_client.FileClient method) load_default_settings() (atomate2.settings.Atomate2Settings class method) LobsterinModel (class in atomate2.lobster.schemas) LobsterMaker (class in atomate2.lobster.jobs)

LOBSTEROUT_5_FILES (in module atomate2.lobster.files) LobsteroutModel (class in atomate2.lobster.schemas) LOBSTEROUTPUT_FILES (in module atomate2.lobster.files) (in module atomate2.lobster.jobs) LobsterStaticMaker (class in atomate2.vasp.jobs.lobster) LobsterTaskDocument (class in atomate2.lobster.schemas) LobsterTightStaticSetGenerator (class in atomate2.vasp.sets.core)

M

M3GNetVaspRelaxMaker (class in atomate2.forcefields.flows.relax) MagneticOrderingInput (class in atomate2.common.schemas.magnetism) MagneticOrderingOutput (class in atomate2.common.schemas.magnetism) MagneticOrderingRelaxation (class in atomate2.common.schemas.magnetism) MagneticOrderingsBuilder (class in atomate2.common.builders.magnetism) MagneticOrderingsDocument (class in atomate2.common.schemas.magnetism) MagneticOrderingsMaker (class in atomate2.common.flows.magnetism) make() (atomate2.amset.jobs.AmsetMaker 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.common.jobs.transform.SQS method) (atomate2.common.jobs.transform.Transformer 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.forcefields.neb.ForceFieldNebFromEndpointsMaker method) (atomate2.forcefields.neb.ForceFieldNebFromImagesMaker 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.MP24DoubleRelaxStaticMaker 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) (atomate2.vasp.jobs.neb.NebFromEndpointsMaker method) (atomate2.vasp.jobs.neb.NebFromImagesMaker method) make_from_relaxed_structures() (atomate2.common.flows.defect.ConfigurationCoordinateMaker method) MatPesGGAStaticMaker (class in atomate2.vasp.jobs.matpes) MatPesMetaGGAStaticMaker (class in atomate2.vasp.jobs.matpes) MatPesStaticFlowMaker (class in atomate2.vasp.flows.matpes) 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) MeshData (class in atomate2.amset.schemas) mlff (atomate2.forcefields.flows.phonons.PhononMaker property) (atomate2.forcefields.utils.ForceFieldMixin property) MLFF (class in atomate2.forcefields.utils) model_config (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.amset.schemas.MeshData attribute) (atomate2.amset.schemas.TransportData attribute) (atomate2.amset.schemas.UsageStats attribute) (atomate2.common.jobs.defect.CCDInput attribute) (atomate2.common.schemas.anharmonicity.AnharmonicityDoc attribute) (atomate2.common.schemas.cclib.TaskDocument attribute) (atomate2.common.schemas.defects.CCDDocument attribute) (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) (atomate2.common.schemas.elastic.DerivedProperties attribute) (atomate2.common.schemas.elastic.ElasticDocument attribute) (atomate2.common.schemas.elastic.ElasticTensorDocument attribute) (atomate2.common.schemas.elastic.FittingData attribute) (atomate2.common.schemas.gruneisen.GruneisenDerivedProperties attribute) (atomate2.common.schemas.gruneisen.GruneisenInputDirs attribute) (atomate2.common.schemas.gruneisen.GruneisenParameterDocument attribute) (atomate2.common.schemas.gruneisen.PhononRunsImaginaryModes attribute) (atomate2.common.schemas.magnetism.MagneticOrderingInput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingOutput attribute) (atomate2.common.schemas.magnetism.MagneticOrderingRelaxation attribute) (atomate2.common.schemas.magnetism.MagneticOrderingsDocument attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.common.schemas.phonons.PhononComputationalSettings attribute) (atomate2.common.schemas.phonons.PhononJobDirs attribute) (atomate2.common.schemas.phonons.PhononUUIDs attribute) (atomate2.common.schemas.phonons.ThermalDisplacementData attribute) (atomate2.common.schemas.qha.PhononQHADoc attribute) (atomate2.common.schemas.transform.SQSTask attribute) (atomate2.common.schemas.transform.TransformTask attribute) (atomate2.cp2k.schemas.calculation.Calculation attribute) (atomate2.cp2k.schemas.calculation.CalculationInput attribute) (atomate2.cp2k.schemas.calculation.CalculationOutput attribute) (atomate2.cp2k.schemas.calculation.RunStatistics attribute) (atomate2.cp2k.schemas.task.AnalysisSummary attribute) (atomate2.cp2k.schemas.task.AtomicKind attribute) (atomate2.cp2k.schemas.task.AtomicKindSummary attribute) (atomate2.cp2k.schemas.task.InputSummary attribute) (atomate2.cp2k.schemas.task.OutputSummary attribute) (atomate2.cp2k.schemas.task.TaskDocument attribute) (atomate2.forcefields.schemas.ForceFieldMeta attribute) (atomate2.forcefields.schemas.ForceFieldMoleculeTaskDocument attribute) (atomate2.forcefields.schemas.ForceFieldTaskDocument attribute) (atomate2.lobster.schemas.Antibonding attribute) (atomate2.lobster.schemas.BandOverlapsComparisons attribute) (atomate2.lobster.schemas.Bonding attribute) (atomate2.lobster.schemas.BondsInfo attribute) (atomate2.lobster.schemas.CalcQualitySummary attribute) (atomate2.lobster.schemas.ChargeComparisons attribute) (atomate2.lobster.schemas.ChargeSpilling attribute) (atomate2.lobster.schemas.CohpPlotData attribute) (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) (atomate2.lobster.schemas.DictBonds attribute) (atomate2.lobster.schemas.DictIons attribute) (atomate2.lobster.schemas.DosComparisons attribute) (atomate2.lobster.schemas.LobsterinModel attribute) (atomate2.lobster.schemas.LobsteroutModel attribute) (atomate2.lobster.schemas.LobsterTaskDocument attribute) (atomate2.lobster.schemas.SiteInfo attribute) (atomate2.lobster.schemas.Sites attribute) (atomate2.lobster.schemas.StrongestBonds attribute) (atomate2.settings.Atomate2Settings attribute) (atomate2.utils.testing.vasp.TestData attribute) (atomate2.utils.testing.vasp.VaspInputTestData attribute) (atomate2.utils.testing.vasp.VaspOutputTestData attribute) (atomate2.utils.testing.vasp.VaspTestData attribute) (atomate2.vasp.schemas.adsorption.AdsorptionDocument attribute) (atomate2.vasp.schemas.defect.FiniteDifferenceDocument attribute) (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) (atomate2.vasp.schemas.elph.RawElectronicData attribute) (atomate2.vasp.schemas.ferroelectric.PolarizationDocument attribute) (atomate2.vasp.schemas.md.MultiMDOutput attribute) 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.jobs atomate2.aims.run atomate2.aims.schemas 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.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.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.neb atomate2.common.jobs.phonons atomate2.common.jobs.qha atomate2.common.jobs.transform 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.schemas.transform 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.neb 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.common 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.approx_neb 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.neb 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.approx_neb atomate2.vasp.sets.base atomate2.vasp.sets.core atomate2.vasp.sets.defect atomate2.vasp.sets.eos atomate2.vasp.sets.mpmorph

MolRelaxMaker (class in atomate2.vasp.jobs.adsorption) MolStaticMaker (class in atomate2.vasp.jobs.adsorption) monkeypatch_vasp() (in module atomate2.utils.testing.vasp) MP24DoubleRelaxMaker (class in atomate2.vasp.flows.mp) MP24DoubleRelaxStaticMaker (class in atomate2.vasp.flows.mp) MP24PreRelaxMaker (class in atomate2.vasp.jobs.mp) MP24RelaxMaker (class in atomate2.vasp.jobs.mp) MP24StaticMaker (class in atomate2.vasp.jobs.mp) 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) MPGGAStaticMaker (class in atomate2.vasp.jobs.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) MPMetaGGAStaticMaker (class in atomate2.vasp.jobs.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) MultiMDOutput (class in atomate2.vasp.schemas.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

NebFromEndpointsMaker (class in atomate2.vasp.jobs.neb) NebFromImagesMaker (class in atomate2.vasp.jobs.neb) NebInterpolation (class in atomate2.common.jobs.neb) NebSetGenerator (class in atomate2.vasp.sets.core)

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)

O

omegaToTHz (in module atomate2.aims.utils.units) (in module atomate2.common.schemas.phonons) OpticsMaker (class in atomate2.vasp.flows.core)

OptMaker (class in atomate2.qchem.jobs.core) OptSetGenerator (class in atomate2.qchem.sets.core) OUTPUT_FILE_NAME (in module atomate2.aims.utils.common) OutputSummary (class in atomate2.cp2k.schemas.task)

P

PARAMS_JSON_FILE_NAME (in module atomate2.aims.utils.common) parse_additional_json() (in module atomate2.common.utils) parse_custodian() (in module atomate2.common.utils) parse_transformations() (in module atomate2.common.utils) PESScanMaker (class in atomate2.qchem.jobs.core) PESScanSetGenerator (class in atomate2.qchem.sets.core) PhononBSDOSDoc (class in atomate2.common.schemas.phonons) PhononComputationalSettings (class in atomate2.common.schemas.phonons) PhononDisplacementMaker (class in atomate2.vasp.jobs.phonons) PhononJobDirs (class in atomate2.common.schemas.phonons) PhononMaker (class in atomate2.forcefields.flows.phonons) (class in atomate2.vasp.flows.phonons) PhononQHADoc (class in atomate2.common.schemas.qha) PhononRunsImaginaryModes (class in atomate2.common.schemas.gruneisen) PhononUUIDs (class in atomate2.common.schemas.phonons) PI (in module atomate2.aims.utils.units) pi (in module atomate2.aims.utils.units) pmg_defects_installed (in module atomate2.utils.testing.vasp) polarization_analysis() (in module atomate2.vasp.jobs.ferroelectric)

PolarizationDocument (class in atomate2.vasp.schemas.ferroelectric) 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) prepare_band_input() (in module atomate2.aims.utils.bands) prev_calc_dir_argname (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.ForceFieldQhaMaker 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) process_item() (atomate2.common.builders.magnetism.MagneticOrderingsBuilder method) (atomate2.vasp.builders.elastic.ElasticBuilder method)

Q

qchem_job() (in module atomate2.qchem.jobs.base) 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

RawElectronicData (class in atomate2.vasp.schemas.elph) read_saved_json() (in module atomate2.lobster.schemas) reconstruct() (atomate2.utils.testing.vasp.TestData method) recursive_update() (in module atomate2.cp2k.sets.base) 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) RelaxJobSummary (class in atomate2.common.jobs.electrode) RelaxMaker (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) remove() (atomate2.utils.file_client.FileClient method) remove_adsorbate() (in module atomate2.vasp.jobs.adsorption) remove_unnecessary() (atomate2.cp2k.schemas.calculation.CalculationInput class method) remove_workflow_files() (in module atomate2.common.jobs.utils) rename() (atomate2.utils.file_client.FileClient method) rename_files() (in module atomate2.common.files)

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_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_type() (in module atomate2.cp2k.schemas.calc_types.utils) run_vasp() (in module atomate2.vasp.run) RunStatistics (class in atomate2.cp2k.schemas.calculation) RunType (class in atomate2.cp2k.schemas.calc_types.enums)

S

sc_entry_and_locpot_from_prv() (atomate2.common.flows.defect.FormationEnergyMaker method) (atomate2.vasp.flows.defect.FormationEnergyMaker method) serialize_from_str() (atomate2.utils.testing.vasp.TestData class method) 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) SinglePointMaker (class in atomate2.qchem.jobs.core) SinglePointSetGenerator (class in atomate2.qchem.sets.core) SiteInfo (class in atomate2.lobster.schemas) Sites (class in atomate2.lobster.schemas) 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) 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) SQS (class in atomate2.common.jobs.transform) SQSMethod (class in atomate2.common.schemas.transform) SQSTask (class in atomate2.common.schemas.transform) StaticDeformationMaker (class in atomate2.vasp.jobs.amset) StaticMaker (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) stress_sign_correction (atomate2.common.flows.elastic.BaseElasticMaker property) strip_hostname() (in module atomate2.utils.path) StrongestBonds (class in atomate2.lobster.schemas) structure (atomate2.common.jobs.electrode.RelaxJobSummary attribute) (atomate2.vasp.sets.base.VaspInputGenerator attribute) structure_to_conventional() (in module atomate2.common.jobs.utils) structure_to_primitive() (in module atomate2.common.jobs.utils) SupercellElectronPhononDisplacedStructureMaker (class in atomate2.vasp.jobs.elph) SUPPORTED_CODES (in module atomate2.common.flows.phonons) supported_eos (in module atomate2.common.flows.qha)

T

task_type() (in module atomate2.cp2k.schemas.calc_types.utils) TaskDocument (class in atomate2.common.schemas.cclib) (class in atomate2.cp2k.schemas.task) TaskType (class in atomate2.cp2k.schemas.calc_types.enums) tensor_average() (in module atomate2.amset.run) TestData (class in atomate2.utils.testing.vasp) ThermalDisplacementData (class in atomate2.common.schemas.phonons) 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) TMPDIR_NAME (in module atomate2.aims.utils.common) to_dict() (atomate2.utils.testing.vasp.TestData method) to_file() (atomate2.utils.testing.vasp.TestData method) Transformer (class in atomate2.common.jobs.transform) TransformTask (class in atomate2.common.schemas.transform) 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) TransportData (class in atomate2.amset.schemas) TYPE_CHECKING (in module atomate2.aims.files) (in module atomate2.aims.run) (in module atomate2.aims.utils.bands) (in module atomate2.amset.files) (in module atomate2.common.builders.magnetism) (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.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.mpmorph) (in module atomate2.common.jobs.neb) (in module atomate2.common.jobs.phonons) (in module atomate2.common.jobs.qha) (in module atomate2.common.jobs.transform) (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.elastic) (in module atomate2.forcefields.flows.eos) (in module atomate2.forcefields.flows.mpmorph) (in module atomate2.forcefields.flows.phonons) (in module atomate2.forcefields.flows.qha) (in module atomate2.forcefields.flows.relax) (in module atomate2.forcefields.jobs) (in module atomate2.forcefields.md) (in module atomate2.forcefields.neb) (in module atomate2.forcefields.schemas) (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.common) (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.approx_neb) (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.jobs.neb) (in module atomate2.vasp.run) (in module atomate2.vasp.sets.base) (in module atomate2.vasp.sets.core) (in module atomate2.vasp.sets.eos)

U

UniformBandStructureMaker (class in atomate2.vasp.flows.core) 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) UsageStats (class in atomate2.amset.schemas) use_auto_ispin() (in module atomate2.vasp.powerups) uuid (atomate2.common.jobs.electrode.RelaxJobSummary attribute)

V

v (in module atomate2.vasp.sets.base) validate_maker() (atomate2.common.flows.defect.FormationEnergyMaker method) (atomate2.vasp.flows.defect.FormationEnergyMaker method) vasp_job() (in module atomate2.vasp.jobs.base) vasp_neb_job() (in module atomate2.vasp.jobs.neb) VASP_OUTPUT_FILES (in module atomate2.lobster.files) (in module atomate2.lobster.jobs) VaspAmsetMaker (class in atomate2.vasp.flows.amset)

VaspDrone (class in atomate2.vasp.drones) VaspInputGenerator (class in atomate2.vasp.sets.base) VaspInputTestData (class in atomate2.utils.testing.vasp) VaspLobsterMaker (class in atomate2.vasp.flows.lobster) VaspNebFilesValidator (class in atomate2.vasp.run) VaspOutputTestData (class in atomate2.utils.testing.vasp) VaspTestData (class in atomate2.utils.testing.vasp) VaspToTHz (in module atomate2.common.schemas.phonons)

W

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)

Z

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