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atomate2
atomate2

User Guide

  • Introduction
  • Installation
  • Running Workflows
  • Key concepts in atomate2: Job & Flow Makers, InputSet, TaskDocument, and Builder
  • Using atomate2 with jobflow-remote
  • Using atomate2 with FireWorks
  • Atomate 1 vs 2
  • Codes
    • VASP
    • Installing Atomate2 from source with OpenMM
    • Machine Learning forcefields / interatomic potentials
  • Add-ons for atomate2 and the software ecosystem
  • Tutorials
    • Using Blob Storage
    • Running MD in LAMMPS
    • Melt-Quench Flow
    • LOBSTER Workflow Tutorial (Using VASP for DFT)
    • Running Materials Project Compatible workflows using VASP / DFT
    • OpenMM Tutorial
    • Phonon Workflow Tutorial with VASP
    • Phonon Workflow Tutorial with FHI-aims
    • Lattice-dynamics workflow with Pheasy and VASP
    • Harmonic lattice dynamics with hiPhive and a machine-learned potential
    • Phonon Workflow Tutorial with Force Fields
    • Grüneisen Workflow (VASP)
    • Thermal expansion workflow with pheasy and machine-learned potentials
    • Quasi-harmonic Workflow Tutorial with VASP
    • TorchSim Tutorial

Reference

  • API reference
    • atomate2.abinit
      • atomate2.abinit.flows
      • atomate2.abinit.jobs
      • atomate2.abinit.schemas
      • atomate2.abinit.sets
      • atomate2.abinit.utils
    • atomate2.aims
      • atomate2.aims.files
        • cleanup_aims_outputs
        • copy_aims_outputs
        • write_aims_input_set
        • TYPE_CHECKING
      • atomate2.aims.flows
      • atomate2.aims.jobs
      • atomate2.aims.run
        • run_aims
        • run_aims_socket
        • should_stop_children
        • TYPE_CHECKING
      • atomate2.aims.schemas
      • atomate2.aims.utils
        • datetime_str
        • UTC
        • atomate2.aims.utils.bands
          • prepare_band_input
          • TYPE_CHECKING
        • atomate2.aims.utils.common
          • cwd
          • CONTROL_FILE_NAME
          • GEOMETRY_FILE_NAME
          • OUTPUT_FILE_NAME
          • PARAMS_JSON_FILE_NAME
          • TMPDIR_NAME
        • atomate2.aims.utils.units
          • AA
          • AMU
          • EV
          • PI
          • THZ
          • ev_per_A3_to_kbar
          • omegaToTHz
          • pi
    • atomate2.amset
      • atomate2.amset.files
        • copy_amset_files
        • write_amset_settings
      • atomate2.amset.jobs
        • AmsetMaker
      • atomate2.amset.run
        • check_converged
        • run_amset
        • tensor_average
      • atomate2.amset.schemas
        • AmsetTaskDocument
        • MeshData
        • TransportData
        • UsageStats
        • amset
    • atomate2.cli
      • dev
    • atomate2.common
      • atomate2.common.analysis
        • atomate2.common.analysis.elastic
          • get_default_strain_states
      • atomate2.common.builders
        • atomate2.common.builders.magnetism
          • MagneticOrderingsBuilder
          • TYPE_CHECKING
      • atomate2.common.files
        • copy_files
        • delete_files
        • find_and_filter_files
        • get_zfile
        • gunzip_files
        • gzip_files
        • gzip_output_folder
        • rename_files
      • atomate2.common.flows
        • atomate2.common.flows.defect
          • ConfigurationCoordinateMaker
          • DEFAULT_DISTORTIONS
          • FormationEnergyMaker
          • TYPE_CHECKING
        • atomate2.common.flows.elastic
          • BaseElasticMaker
          • TYPE_CHECKING
        • atomate2.common.flows.electrode
          • ElectrodeInsertionMaker
          • TYPE_CHECKING
        • atomate2.common.flows.eos
          • CommonEosMaker
          • TYPE_CHECKING
        • atomate2.common.flows.gruneisen
          • BaseGruneisenMaker
          • TYPE_CHECKING
        • atomate2.common.flows.magnetism
          • MagneticOrderingsMaker
          • TYPE_CHECKING
        • atomate2.common.flows.mpmorph
          • EquilibriumVolumeMaker
          • FastQuenchMaker
          • MPMorphMDMaker
          • SlowQuenchMaker
          • TYPE_CHECKING
        • atomate2.common.flows.phonons
          • BasePhononMaker
          • SUPPORTED_CODES
          • TYPE_CHECKING
        • atomate2.common.flows.qha
          • CommonQhaMaker
          • TYPE_CHECKING
          • supported_eos
      • atomate2.common.jobs
        • atomate2.common.jobs.defect
          • bulk_supercell_calculation
          • check_charge_state
          • get_ccd_documents
          • get_charged_structures
          • get_defect_entry
          • get_supercell_from_prv_calc
          • spawn_defect_q_jobs
          • spawn_energy_curve_calcs
          • CCDInput
          • TYPE_CHECKING
        • atomate2.common.jobs.elastic
          • fit_elastic_tensor
          • generate_elastic_deformations
          • run_elastic_deformations
          • TYPE_CHECKING
        • atomate2.common.jobs.electrode
          • get_computed_entries
          • get_inserted_structures
          • get_insertion_electrode_doc
          • get_min_energy_summary
          • get_relaxed_job_summaries
          • get_stable_inserted_results
          • get_structure_group_doc
          • RelaxJobSummary
          • TYPE_CHECKING
        • atomate2.common.jobs.eos
          • apply_strain_to_structure
          • EOSPostProcessor
          • MPMorphEVPostProcess
          • MPMorphPVPostProcess
          • PostProcessEosEnergy
          • PostProcessEosPressure
          • TYPE_CHECKING
        • atomate2.common.jobs.gruneisen
          • compute_gruneisen_param
          • get_calc_meta
          • run_phonon_jobs
          • shrink_expand_structure
          • PhononDoc
          • TYPE_CHECKING
        • atomate2.common.jobs.magnetism
          • enumerate_magnetic_orderings
          • postprocess_orderings
          • run_ordering_calculations
          • TYPE_CHECKING
        • atomate2.common.jobs.mpmorph
          • get_average_volume_from_database
          • get_average_volume_from_db_cached
          • get_average_volume_from_mp
          • get_average_volume_from_mp_api
          • get_random_packed_structure
          • TYPE_CHECKING
        • atomate2.common.jobs.neb
          • get_images_from_endpoints
          • NebInterpolation
          • TYPE_CHECKING
        • atomate2.common.jobs.phonons
          • generate_frequencies_eigenvectors
          • generate_phonon_displacements
          • get_supercell_size
          • get_total_energy_per_cell
          • run_phonon_displacements
          • ANGSTROM_TO_BOHR
          • TYPE_CHECKING
        • atomate2.common.jobs.qha
          • analyze_free_energy
          • calc_thermo_data
          • get_phonon_jobs
          • get_supercell_size
          • PhononDoc
          • TYPE_CHECKING
        • atomate2.common.jobs.transform
          • SQS
          • TYPE_CHECKING
          • Transformer
        • atomate2.common.jobs.utils
          • remove_workflow_files
          • retrieve_structure_from_materials_project
          • structure_to_conventional
          • structure_to_primitive
          • TYPE_CHECKING
      • atomate2.common.powerups
        • add_metadata_to_flow
        • update_custodian_handlers
        • TYPE_CHECKING
      • atomate2.common.schemas
        • atomate2.common.schemas.anharmonicity
          • AnharmonicityDoc
        • atomate2.common.schemas.cclib
          • cclib_calculate
          • TaskDocument
        • atomate2.common.schemas.cte
          • get_cte
          • Boltzmann
          • CTEDocument
          • CTEResult
          • Planck
          • TYPE_CHECKING
        • atomate2.common.schemas.defects
          • get_dQ
          • sort_pos_dist
          • CCDDocument
          • FormationEnergyDiagramDocument
        • atomate2.common.schemas.elastic
          • expand_strains
          • DerivedProperties
          • ElasticDocument
          • ElasticTensorDocument
          • ElasticWarnings
          • FittingData
        • atomate2.common.schemas.gruneisen
          • GruneisenDerivedProperties
          • GruneisenInputDirs
          • GruneisenParameterDocument
          • PhononRunsImaginaryModes
        • atomate2.common.schemas.magnetism
          • MagneticOrderingInput
          • MagneticOrderingOutput
          • MagneticOrderingRelaxation
          • MagneticOrderingsDocument
        • atomate2.common.schemas.phonons
          • get_factor
          • Bohr
          • ForceConstants
          • Hartree
          • PhononBSDOSDoc
          • PhononComputationalSettings
          • PhononJobDirs
          • PhononUUIDs
          • ThermalDisplacementData
          • VaspToTHz
          • omegaToTHz
        • atomate2.common.schemas.qha
          • PhononQHADoc
          • PhononSummaryData
        • atomate2.common.schemas.transform
          • SQSMethod
          • SQSTask
          • TransformTask
      • atomate2.common.utils
        • check_class_name
        • get_supercell_matrix
        • get_transformations
        • parse_additional_json
        • parse_custodian
        • parse_transformations
        • TYPE_CHECKING
    • atomate2.cp2k
      • atomate2.cp2k.builders
      • atomate2.cp2k.drones
        • Cp2kDrone
      • atomate2.cp2k.files
        • cleanup_cp2k_outputs
        • copy_cp2k_outputs
        • get_largest_relax_extension
        • write_cp2k_input_set
        • TYPE_CHECKING
      • atomate2.cp2k.flows
        • atomate2.cp2k.flows.core
          • BandStructureMaker
          • DoubleRelaxMaker
          • HybridCellOptFlowMaker
          • HybridFlowMaker
          • HybridRelaxFlowMaker
          • HybridStaticFlowMaker
          • RelaxBandStructureMaker
          • TYPE_CHECKING
      • atomate2.cp2k.jobs
        • atomate2.cp2k.jobs.base
          • cp2k_job
          • BaseCp2kMaker
          • TYPE_CHECKING
        • atomate2.cp2k.jobs.core
          • CellOptMaker
          • HybridCellOptMaker
          • HybridRelaxMaker
          • HybridStaticMaker
          • MDMaker
          • NonSCFMaker
          • RelaxMaker
          • StaticMaker
          • TYPE_CHECKING
          • TransmuterMaker
      • atomate2.cp2k.powerups
        • add_metadata_to_flow
        • update_cp2k_custodian_handlers
        • update_user_input_settings
        • update_user_kpoints_settings
      • atomate2.cp2k.run
        • run_cp2k
        • should_stop_children
        • JobType
        • TYPE_CHECKING
      • atomate2.cp2k.schemas
        • atomate2.cp2k.schemas.calc_types
          • atomate2.cp2k.schemas.calc_types.enums
            • CalcType
            • RunType
            • TaskType
          • atomate2.cp2k.schemas.calc_types.utils
            • calc_type
            • run_type
            • task_type
        • atomate2.cp2k.schemas.calculation
          • Calculation
          • CalculationInput
          • CalculationOutput
          • Cp2kObject
          • Ha_to_eV
          • RunStatistics
          • Status
          • UTC
        • atomate2.cp2k.schemas.task
          • AnalysisSummary
          • AtomicKind
          • AtomicKindSummary
          • InputSummary
          • OutputSummary
          • TaskDocument
      • atomate2.cp2k.sets
        • atomate2.cp2k.sets.base
          • recursive_update
          • Cp2kAllElectronInputGenerator
          • Cp2kInputGenerator
          • Cp2kInputSet
        • atomate2.cp2k.sets.core
          • CellOptSetGenerator
          • HybridCellOptSetGenerator
          • HybridRelaxSetGenerator
          • HybridStaticSetGenerator
          • MDSetGenerator
          • NonSCFSetGenerator
          • RelaxSetGenerator
          • StaticSetGenerator
          • TYPE_CHECKING
    • atomate2.forcefields
      • atomate2.forcefields.flows
        • atomate2.forcefields.flows.elastic
          • ElasticMaker
          • TYPE_CHECKING
        • atomate2.forcefields.flows.eos
          • ForceFieldEosMaker
          • TYPE_CHECKING
        • atomate2.forcefields.flows.gruneisen
          • GruneisenMaker
        • atomate2.forcefields.flows.mpmorph
          • FastQuenchMLFFMDMaker
          • MPMorphMLFFMDMaker
          • SlowQuenchMLFFMDMaker
          • TYPE_CHECKING
        • atomate2.forcefields.flows.phonons
          • PhononMaker
          • TYPE_CHECKING
        • atomate2.forcefields.flows.qha
          • CHGNetQhaMaker
          • ForceFieldQhaMaker
          • TYPE_CHECKING
        • atomate2.forcefields.flows.relax
          • CHGNetVaspRelaxMaker
          • M3GNetVaspRelaxMaker
          • TYPE_CHECKING
      • atomate2.forcefields.jobs
        • forcefield_job
        • ForceFieldDielectricMaker
        • ForceFieldRelaxMaker
        • ForceFieldStaticMaker
        • TYPE_CHECKING
      • atomate2.forcefields.md
        • ForceFieldMDMaker
        • TYPE_CHECKING
      • atomate2.forcefields.neb
        • ForceFieldNebFromEndpointsMaker
        • ForceFieldNebFromImagesMaker
        • TYPE_CHECKING
      • atomate2.forcefields.schemas
        • ForceFieldDielectricDocument
        • ForceFieldMeta
        • ForceFieldMoleculeTaskDocument
        • ForceFieldTaskDocument
        • TYPE_CHECKING
      • atomate2.forcefields.utils
        • ase_calculator
        • revert_default_dtype
        • Bohr
        • ForceFieldMixin
        • MLFF
        • TYPE_CHECKING
    • atomate2.lobster
      • atomate2.lobster.files
        • copy_lobster_files
        • LOBSTEROUTPUT_FILES
        • LOBSTEROUT_5_FILES
        • TYPE_CHECKING
        • VASP_OUTPUT_FILES
      • atomate2.lobster.jobs
        • LOBSTEROUTPUT_FILES
        • LobsterMaker
        • VASP_OUTPUT_FILES
      • atomate2.lobster.run
        • run_lobster
        • JobType
        • TYPE_CHECKING
      • atomate2.lobster.schemas
        • read_saved_json
        • zpath
        • Antibonding
        • BandOverlapsComparisons
        • Bonding
        • BondsInfo
        • CalcQualitySummary
        • ChargeComparisons
        • ChargeSpilling
        • CohpPlotData
        • CondensedBondingAnalysis
        • DictBonds
        • DictIons
        • DosComparisons
        • LobsterTaskDocument
        • LobsterinModel
        • LobsteroutModel
        • SiteInfo
        • Sites
        • StrongestBonds
    • atomate2.qchem
      • atomate2.qchem.drones
        • QChemDrone
      • atomate2.qchem.files
        • copy_qchem_outputs
        • get_largest_opt_extension
        • TYPE_CHECKING
      • atomate2.qchem.flows
        • atomate2.qchem.flows.core
          • DoubleOptMaker
          • FrequencyOptFlatteningMaker
          • FrequencyOptMaker
          • TYPE_CHECKING
      • atomate2.qchem.jobs
        • atomate2.qchem.jobs.base
          • qchem_job
          • BaseQCMaker
          • TYPE_CHECKING
        • atomate2.qchem.jobs.core
          • ForceMaker
          • FreqMaker
          • OptMaker
          • PESScanMaker
          • SinglePointMaker
          • TYPE_CHECKING
          • TransitionStateMaker
      • atomate2.qchem.run
        • run_qchem
        • should_stop_children
        • JobType
        • TYPE_CHECKING
      • atomate2.qchem.sets
        • atomate2.qchem.sets.base
          • QCInputGenerator
          • QCInputSet
          • TYPE_CHECKING
        • atomate2.qchem.sets.core
          • ForceSetGenerator
          • FreqSetGenerator
          • OptSetGenerator
          • PESScanSetGenerator
          • SinglePointSetGenerator
          • TransitionStateSetGenerator
    • atomate2.settings
      • Atomate2Settings
    • atomate2.utils
      • atomate2.utils.datetime
        • datetime_str
        • UTC
      • atomate2.utils.file_client
        • auto_fileclient
        • get_ssh_connection
        • FileClient
        • TYPE_CHECKING
      • atomate2.utils.log
        • initialize_logger
      • atomate2.utils.path
        • find_recent_logfile
        • get_uri
        • strip_hostname
      • atomate2.utils.testing
        • atomate2.utils.testing.common
          • get_job_uuid_name_map
          • TYPE_CHECKING
        • atomate2.utils.testing.vasp
          • fake_run_vasp
          • monkeypatch_vasp
          • zpath
          • TYPE_CHECKING
          • TestData
          • VaspInputTestData
          • VaspOutputTestData
          • VaspTestData
          • pmg_defects_installed
    • atomate2.vasp
      • atomate2.vasp.builders
        • atomate2.vasp.builders.elastic
          • ElasticBuilder
          • TYPE_CHECKING
      • atomate2.vasp.drones
        • VaspDrone
      • atomate2.vasp.files
        • copy_vasp_outputs
        • get_largest_relax_extension
        • write_vasp_input_set
        • TYPE_CHECKING
      • atomate2.vasp.flows
        • atomate2.vasp.flows.adsorption
          • AdsorptionMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.amset
          • DeformationPotentialMaker
          • HSEVaspAmsetMaker
          • TYPE_CHECKING
          • VaspAmsetMaker
        • atomate2.vasp.flows.core
          • BandStructureMaker
          • DoubleRelaxMaker
          • HSEBandStructureMaker
          • HSELineModeBandStructureMaker
          • HSEOpticsMaker
          • HSEUniformBandStructureMaker
          • LineModeBandStructureMaker
          • OpticsMaker
          • RelaxBandStructureMaker
          • TYPE_CHECKING
          • UniformBandStructureMaker
        • atomate2.vasp.flows.defect
          • ConfigurationCoordinateMaker
          • DEFECT_INCAR_SETTINGS
          • DEFECT_KPOINT_SETTINGS
          • FormationEnergyMaker
          • GRID_KEYS
          • NonRadiativeMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.elastic
          • ElasticMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.electrode
          • ElectrodeInsertionMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.elph
          • DEFAULT_ELPH_TEMPERATURES
          • DEFAULT_MIN_SUPERCELL_LENGTH
          • ElectronPhononMaker
          • HSEElectronPhononMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.eos
          • EosDoubleRelaxMaker
          • EosMaker
          • MPGGAEosDoubleRelaxMaker
          • MPGGAEosMaker
          • MPLegacyEosDoubleRelaxMaker
          • MPLegacyEosMaker
          • MPMetaGGAEosDoubleRelaxMaker
          • MPMetaGGAEosMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.ferroelectric
          • FerroelectricMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.gruneisen
          • GruneisenMaker
        • atomate2.vasp.flows.lobster
          • TYPE_CHECKING
          • VaspLobsterMaker
        • atomate2.vasp.flows.matpes
          • MatPesStaticFlowMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.md
          • MultiMDMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.mp
          • MP24DoubleRelaxMaker
          • MP24DoubleRelaxStaticMaker
          • MPGGADoubleRelaxMaker
          • MPGGADoubleRelaxStaticMaker
          • MPMetaGGADoubleRelaxMaker
          • MPMetaGGADoubleRelaxStaticMaker
          • MPVaspLobsterMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.mpmorph
          • MPMorphFastQuenchVaspMDMaker
          • MPMorphSlowQuenchVaspMDMaker
          • MPMorphVaspMDMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.mvl
          • MVLGWBandStructureMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.phonons
          • PhononMaker
          • TYPE_CHECKING
        • atomate2.vasp.flows.qha
          • QhaMaker
      • atomate2.vasp.jobs
        • atomate2.vasp.jobs.adsorption
          • adsorption_calculations
          • generate_adslabs
          • generate_slab
          • remove_adsorbate
          • run_adslabs_job
          • BulkRelaxMaker
          • MolRelaxMaker
          • MolStaticMaker
          • SlabRelaxMaker
          • SlabStaticMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.amset
          • calculate_deformation_potentials
          • calculate_polar_phonon_frequency
          • generate_wavefunction_coefficients
          • run_amset_deformations
          • DenseUniformMaker
          • HSEDenseUniformMaker
          • HSEStaticDeformationMaker
          • StaticDeformationMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.approx_neb
          • get_charge_density
          • ApproxNebHostRelaxMaker
          • ApproxNebImageRelaxMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.base
          • get_vasp_task_document
          • vasp_job
          • BaseVaspMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.core
          • DielectricMaker
          • HSEBSMaker
          • HSERelaxMaker
          • HSEStaticMaker
          • HSETightRelaxMaker
          • NonSCFMaker
          • PolarizationMaker
          • RelaxConstVolMaker
          • RelaxMaker
          • StaticMaker
          • TYPE_CHECKING
          • TightRelaxConstVolMaker
          • TightRelaxMaker
          • TransmuterMaker
        • atomate2.vasp.jobs.defect
          • calculate_finite_diff
        • atomate2.vasp.jobs.elastic
          • ElasticRelaxMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.elph
          • calculate_electron_phonon_renormalisation
          • run_elph_displacements
          • DEFAULT_ELPH_TEMPERATURES
          • DEFAULT_MIN_SUPERCELL_LENGTH
          • SupercellElectronPhononDisplacedStructureMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.eos
          • copy_wavecar
          • EosRelaxMaker
          • MPGGAEosRelaxMaker
          • MPGGAEosStaticMaker
          • MPLegacyEosRelaxMaker
          • MPLegacyEosStaticMaker
          • MPMetaGGAEosPreRelaxMaker
          • MPMetaGGAEosRelaxMaker
          • MPMetaGGAEosStaticMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.ferroelectric
          • add_interpolation_flow
          • get_polarization_output
          • interpolate_structures
          • polarization_analysis
          • TYPE_CHECKING
        • atomate2.vasp.jobs.lobster
          • get_basis_infos
          • get_lobster_jobs
          • update_user_incar_settings_maker
          • LobsterStaticMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.matpes
          • MatPesGGAStaticMaker
          • MatPesMetaGGAStaticMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.md
          • md_output
          • MDMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.mp
          • MP24PreRelaxMaker
          • MP24RelaxMaker
          • MP24StaticMaker
          • MPGGARelaxMaker
          • MPGGAStaticMaker
          • MPMetaGGARelaxMaker
          • MPMetaGGAStaticMaker
          • MPPreRelaxMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.mpmorph
          • BaseMPMorphMDMaker
          • FastQuenchVaspMaker
          • SlowQuenchVaspMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.mvl
          • MVLGWMaker
          • MVLNonSCFMaker
          • MVLStaticMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.neb
          • collect_neb_output
          • vasp_neb_job
          • NebFromEndpointsMaker
          • NebFromImagesMaker
          • TYPE_CHECKING
        • atomate2.vasp.jobs.phonons
          • PhononDisplacementMaker
      • atomate2.vasp.powerups
        • JobType
        • add_metadata_to_flow
        • update_user_incar_settings
        • update_user_kpoints_settings
        • update_user_potcar_functional
        • update_user_potcar_settings
        • update_vasp_custodian_handlers
        • update_vasp_input_generators
        • use_auto_ispin
      • atomate2.vasp.run
        • run_vasp
        • should_stop_children
        • DEFAULT_HANDLERS
        • JobType
        • TYPE_CHECKING
        • VaspNebFilesValidator
      • atomate2.vasp.schemas
        • atomate2.vasp.schemas.adsorption
          • AdsorptionDocument
        • atomate2.vasp.schemas.defect
          • FiniteDifferenceDocument
        • atomate2.vasp.schemas.elph
          • ElectronPhononRenormalisationDoc
          • RawElectronicData
        • atomate2.vasp.schemas.ferroelectric
          • PolarizationDocument
        • atomate2.vasp.schemas.md
          • MultiMDOutput
      • atomate2.vasp.sets
        • atomate2.vasp.sets.approx_neb
          • ApproxNebSetGenerator
        • atomate2.vasp.sets.base
          • TYPE_CHECKING
          • VaspInputGenerator
          • g
          • k
          • updates
          • v
        • atomate2.vasp.sets.core
          • ElectronPhononSetGenerator
          • HSEBSSetGenerator
          • HSERelaxSetGenerator
          • HSEStaticSetGenerator
          • HSETightRelaxSetGenerator
          • LobsterTightStaticSetGenerator
          • MDSetGenerator
          • NebSetGenerator
          • NonSCFSetGenerator
          • RelaxConstVolSetGenerator
          • RelaxSetGenerator
          • StaticSetGenerator
          • TYPE_CHECKING
          • TightRelaxConstVolSetGenerator
          • TightRelaxSetGenerator
        • atomate2.vasp.sets.defect
          • ChargeStateRelaxSetGenerator
          • ChargeStateStaticSetGenerator
          • HSEChargeStateRelaxSetGenerator
          • HSEChargeStateStaticSetGenerator
        • atomate2.vasp.sets.eos
          • EosSetGenerator
          • MPGGAEosRelaxSetGenerator
          • MPGGAEosStaticSetGenerator
          • MPLegacyEosRelaxSetGenerator
          • MPLegacyEosStaticSetGenerator
          • MPMetaGGAEosPreRelaxSetGenerator
          • MPMetaGGAEosRelaxSetGenerator
          • MPMetaGGAEosStaticSetGenerator
          • TYPE_CHECKING
        • atomate2.vasp.sets.mpmorph
          • MPMorphMDSetGenerator

Developer Guide

  • Developer Installation
  • How to develop a new atomate2 workflow
  • Writing VASP Tests
  • Writing ABINIT Tests
  • Maintaining the machine learning forcefields module

About

  • Change log
  • Contributors
  • Contributing to atomate2
  • License
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PhononDoc¶

type atomate2.common.jobs.qha.PhononDoc = PhononBSDOSDoc | PhononBSDOSDoc¶
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