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atomate2
atomate2

User Guide

  • Introduction
  • Installation
  • Running Workflows
  • Using atomate2 with FireWorks
  • Codes
    • VASP

Reference

  • API reference
    • 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.common
      • atomate2.common.analysis
        • atomate2.common.analysis.elastic
          • get_default_strain_states
      • atomate2.common.files
        • copy_files
        • delete_files
        • find_and_filter_files
        • get_zfile
        • gunzip_files
        • gzip_files
        • rename_files
      • atomate2.common.flows
        • atomate2.common.flows.defect
          • ConfigurationCoordinateMaker
          • DEFAULT_DISTORTIONS
          • FormationEnergyMaker
      • atomate2.common.jobs
        • atomate2.common.jobs.defect
          • bulk_supercell_calculation
          • check_charge_state
          • get_ccd_documents
          • get_charged_structures
          • get_supercell_from_prv_calc
          • spawn_defect_q_jobs
          • spawn_energy_curve_calcs
          • CCDInput
        • atomate2.common.jobs.utils
          • retrieve_structure_from_materials_project
          • structure_to_conventional
          • structure_to_primitive
      • atomate2.common.schemas
        • atomate2.common.schemas.cclib
          • cclib_calculate
          • TaskDocument
        • atomate2.common.schemas.defects
          • get_dQ
          • sort_pos_dist
          • CCDDocument
          • FormationEnergyDiagramDocument
        • atomate2.common.schemas.elastic
          • DerivedProperties
          • ElasticDocument
          • ElasticTensorDocument
          • FittingData
      • atomate2.common.utils
        • get_transformations
        • parse_additional_json
        • parse_custodian
        • parse_transformations
    • atomate2.lobster
      • atomate2.lobster.files
        • copy_lobster_files
        • LOBSTEROUTPUT_FILES
        • VASP_OUTPUT_FILES
      • atomate2.lobster.jobs
        • LobsterMaker
      • atomate2.lobster.run
        • run_lobster
        • JobType
      • atomate2.lobster.schemas
        • CondensedBondingAnalysis
        • LobsterTaskDocument
        • LobsterinModel
        • LobsteroutModel
        • StrongestBonds
    • atomate2.settings
      • Atomate2Settings
    • atomate2.utils
      • atomate2.utils.datetime
        • datetime_str
      • atomate2.utils.file_client
        • auto_fileclient
        • get_ssh_connection
        • FileClient
      • atomate2.utils.log
        • initialize_logger
      • atomate2.utils.path
        • find_recent_logfile
        • get_uri
        • strip_hostname
    • atomate2.vasp
      • atomate2.vasp.builders
        • atomate2.vasp.builders.elastic
          • ElasticBuilder
      • atomate2.vasp.drones
        • VaspDrone
      • atomate2.vasp.files
        • copy_vasp_outputs
        • get_largest_relax_extension
        • write_vasp_input_set
      • atomate2.vasp.flows
        • atomate2.vasp.flows.amset
          • DeformationPotentialMaker
          • HSEVaspAmsetMaker
          • VaspAmsetMaker
        • atomate2.vasp.flows.core
          • BandStructureMaker
          • DoubleRelaxMaker
          • HSEBandStructureMaker
          • HSELineModeBandStructureMaker
          • HSEOpticsMaker
          • HSEUniformBandStructureMaker
          • LineModeBandStructureMaker
          • OpticsMaker
          • RelaxBandStructureMaker
          • UniformBandStructureMaker
        • atomate2.vasp.flows.defect
          • ConfigurationCoordinateMaker
          • DEFECT_INCAR_SETTINGS
          • DEFECT_KPOINT_SETTINGS
          • FormationEnergyMaker
          • GRID_KEYS
          • NonRadiativeMaker
        • atomate2.vasp.flows.elastic
          • ElasticMaker
        • atomate2.vasp.flows.elph
          • DEFAULT_ELPH_TEMPERATURES
          • DEFAULT_MIN_SUPERCELL_LENGTH
          • ElectronPhononMaker
          • HSEElectronPhononMaker
        • atomate2.vasp.flows.lobster
          • VaspLobsterMaker
        • atomate2.vasp.flows.phonons
          • PhononMaker
      • atomate2.vasp.jobs
        • atomate2.vasp.jobs.amset
          • calculate_deformation_potentials
          • calculate_polar_phonon_frequency
          • generate_wavefunction_coefficients
          • run_amset_deformations
          • DenseUniformMaker
          • HSEDenseUniformMaker
          • HSEStaticDeformationMaker
          • StaticDeformationMaker
        • atomate2.vasp.jobs.base
          • get_vasp_task_document
          • vasp_job
          • BaseVaspMaker
        • atomate2.vasp.jobs.core
          • DielectricMaker
          • HSEBSMaker
          • HSERelaxMaker
          • HSEStaticMaker
          • HSETightRelaxMaker
          • MDMaker
          • NonSCFMaker
          • RelaxMaker
          • StaticMaker
          • TightRelaxMaker
          • TransmuterMaker
        • atomate2.vasp.jobs.defect
          • calculate_finite_diff
        • atomate2.vasp.jobs.elastic
          • fit_elastic_tensor
          • generate_elastic_deformations
          • run_elastic_deformations
          • ElasticRelaxMaker
        • atomate2.vasp.jobs.elph
          • calculate_electron_phonon_renormalisation
          • run_elph_displacements
          • DEFAULT_ELPH_TEMPERATURES
          • DEFAULT_MIN_SUPERCELL_LENGTH
          • SupercellElectronPhononDisplacedStructureMaker
        • atomate2.vasp.jobs.lobster
          • delete_lobster_wavecar
          • get_basis_infos
          • get_lobster_jobs
          • update_user_incar_settings_maker
          • LobsterStaticMaker
        • atomate2.vasp.jobs.phonons
          • generate_frequencies_eigenvectors
          • generate_phonon_displacements
          • get_supercell_size
          • get_total_energy_per_cell
          • run_phonon_displacements
          • PhononDisplacementMaker
          • VaspToTHz
      • atomate2.vasp.powerups
        • update_user_incar_settings
        • update_user_kpoints_settings
        • update_user_potcar_functional
        • update_user_potcar_settings
        • use_auto_ispin
      • atomate2.vasp.run
        • run_vasp
        • should_stop_children
        • JobType
      • atomate2.vasp.schemas
        • atomate2.vasp.schemas.calc_types
          • atomate2.vasp.schemas.calc_types.enums
            • CalcType
            • RunType
            • TaskType
          • atomate2.vasp.schemas.calc_types.utils
            • calc_type
            • run_type
            • task_type
        • atomate2.vasp.schemas.defect
          • FiniteDifferenceDocument
        • atomate2.vasp.schemas.elph
          • ElectronPhononRenormalisationDoc
          • RawElectronicData
        • atomate2.vasp.schemas.phonons
          • PhononBSDOSDoc
          • PhononComputationalSettings
          • PhononJobDirs
          • PhononUUIDs
          • ThermalDisplacementData
          • VaspToTHz
      • atomate2.vasp.sets
        • atomate2.vasp.sets.base
          • VaspInputGenerator
          • VaspInputSet
        • atomate2.vasp.sets.core
          • ElectronPhononSetGenerator
          • HSEBSSetGenerator
          • HSERelaxSetGenerator
          • HSEStaticSetGenerator
          • HSETightRelaxSetGenerator
          • MDSetGenerator
          • NonSCFSetGenerator
          • RelaxSetGenerator
          • StaticSetGenerator
          • TightRelaxSetGenerator
        • atomate2.vasp.sets.defect
          • ChargeStateRelaxSetGenerator
          • ChargeStateStaticSetGenerator
          • HSEChargeStateRelaxSetGenerator
          • HSEChargeStateStaticSetGenerator

Developer Guide

  • Developer Installation
  • Writing VASP Tests

About

  • Change log
  • Contributors
  • Contributing to atomate2
  • License
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atomate2.common.flows#

DFT code agnostic flows.

Modules

atomate2.common.flows.defect

Flows used in the calculation of defect properties.
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