Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | Y A 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) add_metadata_to_flow() (in module atomate2.common.powerups) (in module atomate2.vasp.powerups) AIMS_CMD (atomate2.settings.Atomate2Settings attribute) amset (in module atomate2.amset.schemas) AMSET_SETTINGS_UPDATE (atomate2.settings.Atomate2Settings attribute) AmsetMaker (class in atomate2.amset.jobs) antibonding (atomate2.lobster.schemas.BondsInfo attribute) apply_strain_to_structure() (in module atomate2.common.jobs.eos) are_cobis (atomate2.lobster.schemas.StrongestBonds attribute) are_coops (atomate2.lobster.schemas.StrongestBonds attribute) as_formation_energy_diagram() (atomate2.common.schemas.defects.FormationEnergyDiagramDocument method) assimilate() (atomate2.vasp.drones.VaspDrone method) atomate2.amset module atomate2.amset.files module atomate2.amset.jobs module atomate2.amset.run module atomate2.amset.schemas module atomate2.common module atomate2.common.analysis module atomate2.common.analysis.elastic 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.phonons 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.phonons module atomate2.common.jobs.utils module atomate2.common.powerups module atomate2.common.schemas module atomate2.common.schemas.cclib module atomate2.common.schemas.defects module atomate2.common.schemas.elastic module atomate2.common.schemas.phonons module atomate2.common.utils module atomate2.lobster module atomate2.lobster.files module atomate2.lobster.jobs module atomate2.lobster.run module atomate2.lobster.schemas 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.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.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.lobster module atomate2.vasp.flows.matpes module atomate2.vasp.flows.md module atomate2.vasp.flows.mp module atomate2.vasp.flows.phonons module atomate2.vasp.jobs 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.lobster module atomate2.vasp.jobs.matpes module atomate2.vasp.jobs.md module atomate2.vasp.jobs.mp module atomate2.vasp.jobs.phonons module atomate2.vasp.powerups module atomate2.vasp.run module atomate2.vasp.schemas module atomate2.vasp.schemas.defect module atomate2.vasp.schemas.elph 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 attributes (atomate2.common.schemas.cclib.TaskDocument attribute) auto_fileclient() (in module atomate2.utils.file_client) B 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_TOL (atomate2.settings.Atomate2Settings attribute) BandStructureMaker (class in atomate2.vasp.flows.core) BaseElasticMaker (class in atomate2.common.flows.elastic) BasePhononMaker (class in atomate2.common.flows.phonons) BaseVaspMaker (class in atomate2.vasp.jobs.base) 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) 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_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) 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_quality_summary (atomate2.lobster.schemas.LobsterTaskDocument attribute) calc_quality_text (atomate2.lobster.schemas.LobsterTaskDocument attribute) 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) cauchy_stresses (atomate2.common.schemas.elastic.FittingData attribute) cbms (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) cclib_calculate() (in module atomate2.common.schemas.cclib) 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) clark_thermalcond (atomate2.common.schemas.elastic.DerivedProperties attribute) close() (atomate2.utils.file_client.FileClient method) cobi_data (atomate2.lobster.schemas.LobsterTaskDocument attribute) code (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) completed_at (atomate2.amset.schemas.AmsetTaskDocument attribute) conductivity (atomate2.amset.schemas.TransportData attribute) CONFIG_FILE (atomate2.settings.Atomate2Settings attribute) ConfigurationCoordinateMaker (class in atomate2.common.flows.defect) (class in atomate2.vasp.flows.defect) connect() (atomate2.utils.file_client.FileClient method) converged (atomate2.amset.schemas.AmsetTaskDocument attribute) coop_data (atomate2.lobster.schemas.LobsterTaskDocument attribute) copy() (atomate2.utils.file_client.FileClient method) copy_amset_files() (in module atomate2.amset.files) copy_files() (in module atomate2.common.files) copy_lobster_files() (in module atomate2.lobster.files) copy_vasp_outputs() (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_HANDLE_UNSUCCESSFUL (atomate2.settings.Atomate2Settings attribute) CP2K_INPUT_UPDATES (atomate2.settings.Atomate2Settings 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_VOLUME_CHANGE_WARNING_TOL (atomate2.settings.Atomate2Settings attribute) CP2K_ZIP_FILES (atomate2.settings.Atomate2Settings attribute) CUSTODIAN_SCRATCH_DIR (atomate2.settings.Atomate2Settings attribute) cutoff_icohp (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) D data (atomate2.lobster.schemas.CohpPlotData attribute) (atomate2.lobster.schemas.DictBonds attribute) (atomate2.lobster.schemas.DictIons attribute) datetime_str() (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) DenseUniformMaker (class in atomate2.vasp.jobs.amset) derived_properties (atomate2.common.schemas.elastic.ElasticDocument 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.amset.schemas.AmsetTaskDocument attribute) (atomate2.common.jobs.defect.CCDInput attribute) (atomate2.common.jobs.electrode.RelaxJobSummary attribute) (atomate2.common.schemas.cclib.TaskDocument attribute) (atomate2.lobster.schemas.LobsterTaskDocument attribute) (atomate2.vasp.schemas.defect.FiniteDifferenceDocument attribute) 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) DoubleRelaxMaker (class in atomate2.vasp.flows.core) E e_range (atomate2.lobster.schemas.DosComparisons attribute) efermi (atomate2.amset.schemas.MeshData 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.vasp.flows.elastic) ElasticRelaxMaker (class in atomate2.vasp.jobs.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) 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) energies1 (atomate2.common.schemas.defects.CCDDocument attribute) energies2 (atomate2.common.schemas.defects.CCDDocument attribute) energy (atomate2.common.jobs.defect.CCDInput attribute) (atomate2.common.schemas.cclib.TaskDocument attribute) ensure_indexes() (atomate2.vasp.builders.elastic.ElasticBuilder method) entropies (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) entry (atomate2.common.jobs.electrode.RelaxJobSummary attribute) 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) eval() (atomate2.common.jobs.eos.EOSPostProcessor 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 fd_cutoffs (atomate2.amset.schemas.MeshData attribute) fermi_levels (atomate2.amset.schemas.TransportData attribute) 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) 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) force_constants (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) ForceConstants (class in atomate2.common.schemas.phonons) FormationEnergyMaker (class in atomate2.common.flows.defect) (class in atomate2.vasp.flows.defect) formula (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) free_energies (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) freq_min_thermal_displacements (atomate2.common.schemas.phonons.ThermalDisplacementData attribute) from_band_structures() (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc class method) from_directory() (atomate2.amset.schemas.AmsetTaskDocument class method) (atomate2.lobster.schemas.CalcQualitySummary class method) (atomate2.lobster.schemas.CondensedBondingAnalysis class method) (atomate2.lobster.schemas.LobsterTaskDocument class method) (atomate2.vasp.schemas.defect.FiniteDifferenceDocument class method) (atomate2.vasp.sets.base.VaspInputSet static method) from_entries() (atomate2.common.schemas.defects.CCDDocument 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_parameters() (atomate2.vasp.flows.md.MultiMDMaker class method) from_relax_maker() (atomate2.vasp.flows.core.DoubleRelaxMaker class method) from_stresses() (atomate2.common.schemas.elastic.ElasticDocument class method) from_task_outputs() (atomate2.common.schemas.defects.CCDDocument class method) full_traj_ids (atomate2.vasp.schemas.md.MultiMDOutput attribute) G g_reuss (atomate2.common.schemas.elastic.DerivedProperties attribute) g_voigt (atomate2.common.schemas.elastic.DerivedProperties attribute) g_vrh (atomate2.common.schemas.elastic.DerivedProperties attribute) gaussiansmearingwidth (atomate2.lobster.schemas.LobsterinModel attribute) 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_wavefunction_coefficients() (in module atomate2.vasp.jobs.amset) 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 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_dQ() (in module atomate2.common.schemas.defects) get_factor() (in module atomate2.common.schemas.phonons) get_incar_updates() (atomate2.vasp.sets.base.VaspInputGenerator method) (atomate2.vasp.sets.core.ElectronPhononSetGenerator method) (atomate2.vasp.sets.core.HSEBSSetGenerator method) (atomate2.vasp.sets.core.HSERelaxSetGenerator method) (atomate2.vasp.sets.core.HSEStaticSetGenerator method) (atomate2.vasp.sets.core.HSETightRelaxSetGenerator method) (atomate2.vasp.sets.core.MDSetGenerator method) (atomate2.vasp.sets.core.NonSCFSetGenerator method) (atomate2.vasp.sets.core.RelaxSetGenerator method) (atomate2.vasp.sets.core.StaticSetGenerator method) (atomate2.vasp.sets.core.TightRelaxSetGenerator method) (atomate2.vasp.sets.defect.ChargeStateRelaxSetGenerator method) (atomate2.vasp.sets.defect.ChargeStateStaticSetGenerator method) (atomate2.vasp.sets.defect.HSEChargeStateRelaxSetGenerator method) (atomate2.vasp.sets.defect.HSEChargeStateStaticSetGenerator method) (atomate2.vasp.sets.eos.EosSetGenerator method) (atomate2.vasp.sets.eos.MPGGAEosRelaxSetGenerator method) (atomate2.vasp.sets.eos.MPGGAEosStaticSetGenerator method) (atomate2.vasp.sets.eos.MPLegacyEosRelaxSetGenerator method) (atomate2.vasp.sets.eos.MPLegacyEosStaticSetGenerator method) (atomate2.vasp.sets.eos.MPMetaGGAEosPreRelaxSetGenerator method) (atomate2.vasp.sets.eos.MPMetaGGAEosRelaxSetGenerator method) (atomate2.vasp.sets.eos.MPMetaGGAEosStaticSetGenerator method) (atomate2.vasp.sets.matpes.MatPesGGAStaticSetGenerator method) (atomate2.vasp.sets.matpes.MatPesMetaGGAStaticSetGenerator method) (atomate2.vasp.sets.mp.MPGGAStaticSetGenerator method) (atomate2.vasp.sets.mp.MPMetaGGARelaxSetGenerator method) (atomate2.vasp.sets.mp.MPMetaGGAStaticSetGenerator method) get_input_set() (atomate2.vasp.sets.base.VaspInputGenerator method) get_inserted_structures() (in module atomate2.common.jobs.electrode) get_insertion_electrode_doc() (in module atomate2.common.jobs.electrode) get_items() (atomate2.vasp.builders.elastic.ElasticBuilder method) get_kpath() (atomate2.common.schemas.phonons.PhononBSDOSDoc static method) get_kpoints_updates() (atomate2.vasp.sets.base.VaspInputGenerator method) (atomate2.vasp.sets.core.ElectronPhononSetGenerator method) (atomate2.vasp.sets.core.HSEBSSetGenerator method) (atomate2.vasp.sets.core.NonSCFSetGenerator method) (atomate2.vasp.sets.eos.MPLegacyEosRelaxSetGenerator method) get_largest_relax_extension() (in module atomate2.vasp.files) get_lobster_jobs() (in module atomate2.vasp.jobs.lobster) get_magmoms() (in module atomate2.vasp.sets.base) get_min_energy_summary() (in module atomate2.common.jobs.electrode) get_nelect() (atomate2.vasp.sets.base.VaspInputGenerator method) get_planar_locpot() (atomate2.common.flows.defect.FormationEnergyMaker method) (atomate2.vasp.flows.defect.FormationEnergyMaker method) 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_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.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) gross_populations (atomate2.lobster.schemas.LobsterTaskDocument attribute) 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 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_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) 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) I ICOHP_mean (atomate2.lobster.schemas.BondsInfo attribute) ICOHP_sum (atomate2.lobster.schemas.BondsInfo attribute) ieee_format (atomate2.common.schemas.elastic.ElasticTensorDocument attribute) inc_inf_values (atomate2.common.schemas.defects.FormationEnergyDiagramDocument attribute) info_lines (atomate2.lobster.schemas.LobsteroutModel attribute) info_orthonormalization (atomate2.lobster.schemas.LobsteroutModel attribute) initialize_logger() (in module atomate2.utils.log) input (atomate2.amset.schemas.AmsetTaskDocument attribute) integral (atomate2.lobster.schemas.Antibonding attribute) (atomate2.lobster.schemas.Bonding attribute) internal_energies (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) interpolation (atomate2.amset.schemas.UsageStats attribute) ion (atomate2.lobster.schemas.SiteInfo 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_metal (atomate2.amset.schemas.AmsetTaskDocument attribute) is_valid (atomate2.vasp.sets.base.VaspInputSet property) J job_dirs (atomate2.common.schemas.elastic.FittingData attribute) jobdirs (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) JobType (class in atomate2.lobster.run) (class in atomate2.vasp.run) K k_reuss (atomate2.common.schemas.elastic.DerivedProperties attribute) k_voigt (atomate2.common.schemas.elastic.DerivedProperties attribute) k_vrh (atomate2.common.schemas.elastic.DerivedProperties attribute) 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) L last_updated (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.common.schemas.cclib.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) 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 madelung_energies (atomate2.lobster.schemas.LobsterTaskDocument attribute) 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.phonons.BasePhononMaker method) (atomate2.common.jobs.eos.EOSPostProcessor method) (atomate2.lobster.jobs.LobsterMaker 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.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.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) 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_memory (atomate2.amset.schemas.UsageStats attribute) md_output() (in module atomate2.vasp.jobs.md) MDMaker (class in atomate2.vasp.jobs.md) MDSetGenerator (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) mobility (atomate2.amset.schemas.TransportData attribute) module atomate2.amset atomate2.amset.files atomate2.amset.jobs atomate2.amset.run atomate2.amset.schemas atomate2.common atomate2.common.analysis atomate2.common.analysis.elastic 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.phonons atomate2.common.jobs atomate2.common.jobs.defect atomate2.common.jobs.elastic atomate2.common.jobs.electrode atomate2.common.jobs.eos atomate2.common.jobs.phonons atomate2.common.jobs.utils atomate2.common.powerups atomate2.common.schemas atomate2.common.schemas.cclib atomate2.common.schemas.defects atomate2.common.schemas.elastic atomate2.common.schemas.phonons atomate2.common.utils atomate2.lobster atomate2.lobster.files atomate2.lobster.jobs atomate2.lobster.run atomate2.lobster.schemas atomate2.settings atomate2.utils atomate2.utils.datetime atomate2.utils.file_client atomate2.utils.log atomate2.utils.path atomate2.vasp atomate2.vasp.builders atomate2.vasp.builders.elastic atomate2.vasp.drones atomate2.vasp.files atomate2.vasp.flows 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.lobster atomate2.vasp.flows.matpes atomate2.vasp.flows.md atomate2.vasp.flows.mp atomate2.vasp.flows.phonons atomate2.vasp.jobs 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.lobster atomate2.vasp.jobs.matpes atomate2.vasp.jobs.md atomate2.vasp.jobs.mp atomate2.vasp.jobs.phonons atomate2.vasp.powerups atomate2.vasp.run atomate2.vasp.schemas atomate2.vasp.schemas.defect atomate2.vasp.schemas.elph 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 molecule (atomate2.common.schemas.cclib.TaskDocument attribute) 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) MPPreRelaxMaker (class in atomate2.vasp.jobs.mp) MPVaspLobsterMaker (class in atomate2.vasp.flows.mp) MultiMDMaker (class in atomate2.vasp.flows.md) N n_bins (atomate2.lobster.schemas.DosComparisons attribute) nkpoints (atomate2.amset.schemas.AmsetTaskDocument attribute) NonRadiativeMaker (class in atomate2.vasp.flows.defect) NonSCFMaker (class in atomate2.vasp.jobs.core) NonSCFSetGenerator (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 omegaToTHz (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) order (atomate2.common.schemas.elastic.ElasticDocument attribute) P 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) phonon_bandstructure (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) phonon_dos (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) PhononDisplacementMaker (class in atomate2.vasp.jobs.phonons) PhononMaker (class in atomate2.vasp.flows.phonons) phonopy_settings (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) pk_stresses (atomate2.common.schemas.elastic.FittingData attribute) PostProcessEosEnergy (class in atomate2.common.jobs.eos) PostProcessEosPressure (class in atomate2.common.jobs.eos) prev_calc_dir_argname (atomate2.common.flows.elastic.BaseElasticMaker property) (atomate2.common.flows.phonons.BasePhononMaker property) (atomate2.vasp.flows.elastic.ElasticMaker property) (atomate2.vasp.flows.phonons.PhononMaker property) primitive_matrix (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) process_item() (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_MAX_CORES (atomate2.settings.Atomate2Settings attribute) QCHEM_STORE_ADDITIONAL_JSON (atomate2.settings.Atomate2Settings attribute) R raw (atomate2.common.schemas.elastic.ElasticTensorDocument attribute) raw_data (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) read_saved_json() (in module atomate2.lobster.schemas) ref_dir (atomate2.vasp.schemas.defect.FiniteDifferenceDocument attribute) RelaxBandStructureMaker (class in atomate2.vasp.flows.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.vasp.jobs.core) RelaxSetGenerator (class in atomate2.vasp.sets.core) relevant_bonds (atomate2.lobster.schemas.SiteInfo attribute) remove() (atomate2.utils.file_client.FileClient method) 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) run_amset() (in module atomate2.amset.run) run_amset_deformations() (in module atomate2.vasp.jobs.amset) 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_phonon_displacements() (in module atomate2.common.jobs.phonons) run_time (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) run_vasp() (in module atomate2.vasp.run) S 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) seebeck (atomate2.amset.schemas.TransportData attribute) should_stop_children() (in module atomate2.vasp.run) site_potentials (atomate2.lobster.schemas.LobsterTaskDocument attribute) sites (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) (atomate2.lobster.schemas.Sites attribute) 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) 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) 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.vasp.jobs.core) StaticSetGenerator (class in atomate2.vasp.sets.core) strains (atomate2.common.schemas.elastic.FittingData attribute) strip_hostname() (in module atomate2.utils.path) strongest_bonds (atomate2.lobster.schemas.StrongestBonds attribute) strongest_bonds_icobi (atomate2.lobster.schemas.LobsterTaskDocument attribute) strongest_bonds_icobi_cation_anion (atomate2.lobster.schemas.LobsterTaskDocument attribute) strongest_bonds_icohp (atomate2.lobster.schemas.LobsterTaskDocument attribute) strongest_bonds_icohp_cation_anion (atomate2.lobster.schemas.LobsterTaskDocument attribute) strongest_bonds_icoop (atomate2.lobster.schemas.LobsterTaskDocument attribute) strongest_bonds_icoop_cation_anion (atomate2.lobster.schemas.LobsterTaskDocument attribute) structure (atomate2.amset.schemas.AmsetTaskDocument attribute) (atomate2.common.jobs.defect.CCDInput attribute) (atomate2.common.jobs.electrode.RelaxJobSummary attribute) (atomate2.common.schemas.elastic.ElasticDocument attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.lobster.schemas.LobsterTaskDocument attribute) (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) (atomate2.vasp.schemas.md.MultiMDOutput 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) summed_spins (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) supercell_matrix (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) SupercellElectronPhononDisplacedStructureMaker (class in atomate2.vasp.jobs.elph) SUPPORTED_CODES (in module atomate2.common.flows.phonons) SYMPREC (atomate2.settings.Atomate2Settings attribute) T tags (atomate2.common.schemas.cclib.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.common.schemas.cclib.TaskDocument attribute) taskdoc_run_job_dir (atomate2.common.schemas.phonons.PhononJobDirs attribute) temperatures (atomate2.amset.schemas.TransportData attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) temperatures_thermal_displacements (atomate2.common.schemas.phonons.ThermalDisplacementData attribute) tensor_average() (in module atomate2.amset.run) 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) threads (atomate2.lobster.schemas.LobsteroutModel attribute) TightRelaxMaker (class in atomate2.vasp.jobs.core) TightRelaxSetGenerator (class in atomate2.vasp.sets.core) timing (atomate2.lobster.schemas.LobsteroutModel attribute) total (atomate2.amset.schemas.UsageStats attribute) total_dft_energy (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) total_spilling (atomate2.lobster.schemas.LobsteroutModel attribute) traj_ids (atomate2.vasp.schemas.md.MultiMDOutput attribute) trans_v (atomate2.common.schemas.elastic.DerivedProperties attribute) TransmuterMaker (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.amset.files) (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.phonons) (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.phonons) (in module atomate2.common.jobs.utils) (in module atomate2.common.powerups) (in module atomate2.common.utils) (in module atomate2.lobster.files) (in module atomate2.lobster.run) (in module atomate2.utils.file_client) (in module atomate2.vasp.builders.elastic) (in module atomate2.vasp.files) (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.lobster) (in module atomate2.vasp.flows.matpes) (in module atomate2.vasp.flows.md) (in module atomate2.vasp.flows.mp) (in module atomate2.vasp.flows.phonons) (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.lobster) (in module atomate2.vasp.jobs.matpes) (in module atomate2.vasp.jobs.md) (in module atomate2.vasp.jobs.mp) (in module atomate2.vasp.run) (in module atomate2.vasp.sets.base) (in module atomate2.vasp.sets.core) (in module atomate2.vasp.sets.defect) (in module atomate2.vasp.sets.eos) (in module atomate2.vasp.sets.matpes) (in module atomate2.vasp.sets.mp) U UniformBandStructureMaker (class in atomate2.vasp.flows.core) universal_anisotropy (atomate2.common.schemas.elastic.DerivedProperties attribute) 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.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_kpoints_settings() (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) 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) uuids (atomate2.common.schemas.elastic.FittingData attribute) (atomate2.common.schemas.phonons.PhononBSDOSDoc attribute) V 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) VaspInputSet (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.common.schemas.defects.FormationEnergyDiagramDocument attribute) vbms (atomate2.vasp.schemas.elph.ElectronPhononRenormalisationDoc attribute) velocities (atomate2.amset.schemas.MeshData attribute) W warning_lines (atomate2.lobster.schemas.LobsteroutModel attribute) which_bonds (atomate2.lobster.schemas.CondensedBondingAnalysis attribute) (atomate2.lobster.schemas.StrongestBonds attribute) write_amset_settings() (in module atomate2.amset.files) write_input() (atomate2.vasp.sets.base.VaspInputSet method) write_vasp_input_set() (in module atomate2.vasp.files) writing (atomate2.amset.schemas.UsageStats attribute) wswqs (atomate2.vasp.schemas.defect.FiniteDifferenceDocument attribute) Y y_mod (atomate2.common.schemas.elastic.DerivedProperties attribute)