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User Guide

Introduction
Installation
Running Workflows
Using atomate2 with FireWorks
Atomate 1 vs 2
Codes
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- VASP

Reference

API reference
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- atomate2.abinit
  Toggle navigation of atomate2.abinit
- atomate2.aims
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  - atomate2.aims.files
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  - atomate2.aims.flows
    Toggle navigation of atomate2.aims.flows
    - atomate2.aims.flows.anharmonicity
      Toggle navigation of atomate2.aims.flows.anharmonicity
      - AnharmonicityMaker
      - TYPE_CHECKING
    - atomate2.aims.flows.core
      Toggle navigation of atomate2.aims.flows.core
      - DoubleRelaxMaker
      - TYPE_CHECKING
    - atomate2.aims.flows.elastic
      Toggle navigation of atomate2.aims.flows.elastic
      - ElasticMaker
      - TYPE_CHECKING
    - atomate2.aims.flows.eos
      Toggle navigation of atomate2.aims.flows.eos
      - AimsEosMaker
      - TYPE_CHECKING
    - atomate2.aims.flows.gw
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      - GWConvergenceMaker
    - atomate2.aims.flows.phonons
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      - PhononMaker
      - TYPE_CHECKING
  - atomate2.aims.jobs
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    - atomate2.aims.jobs.base
      Toggle navigation of atomate2.aims.jobs.base
      - BaseAimsMaker
      - TYPE_CHECKING
    - atomate2.aims.jobs.convergence
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    - atomate2.aims.jobs.core
      Toggle navigation of atomate2.aims.jobs.core
    - atomate2.aims.jobs.phonons
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      - PhononDisplacementMaker
      - PhononDisplacementMakerSocket
  - atomate2.aims.run
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  - atomate2.aims.schemas
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    - atomate2.aims.schemas.calculation
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    - atomate2.aims.schemas.task
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  - atomate2.aims.utils
    Toggle navigation of atomate2.aims.utils
    - datetime_str
    - atomate2.aims.utils.bands
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      - prepare_band_input
      - TYPE_CHECKING
    - atomate2.aims.utils.common
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    - atomate2.aims.utils.units
      Toggle navigation of atomate2.aims.utils.units
      - AA
      - AMU
      - EV
      - PI
      - THZ
      - ev_per_A3_to_kbar
      - omegaToTHz
      - pi
- atomate2.amset
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  - atomate2.amset.files
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  - atomate2.amset.jobs
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    - AmsetMaker
  - atomate2.amset.run
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  - atomate2.amset.schemas
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- atomate2.cli
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  - dev
- atomate2.common
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  - atomate2.common.analysis
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    - atomate2.common.analysis.elastic
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      - get_default_strain_states
  - atomate2.common.builders
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    - atomate2.common.builders.magnetism
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      - MagneticOrderingsBuilder
      - TYPE_CHECKING
  - atomate2.common.files
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  - atomate2.common.flows
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    - atomate2.common.flows.anharmonicity
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    - atomate2.common.flows.defect
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    - atomate2.common.flows.elastic
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      - BaseElasticMaker
      - TYPE_CHECKING
    - atomate2.common.flows.electrode
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      - ElectrodeInsertionMaker
      - TYPE_CHECKING
    - atomate2.common.flows.eos
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      - CommonEosMaker
      - TYPE_CHECKING
    - atomate2.common.flows.gruneisen
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      - BaseGruneisenMaker
      - TYPE_CHECKING
    - atomate2.common.flows.magnetism
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      - MagneticOrderingsMaker
      - TYPE_CHECKING
    - atomate2.common.flows.phonons
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  - atomate2.common.jobs
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    - atomate2.common.jobs.anharmonicity
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    - atomate2.common.jobs.defect
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    - atomate2.common.jobs.elastic
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    - atomate2.common.jobs.electrode
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    - atomate2.common.jobs.eos
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    - atomate2.common.jobs.gruneisen
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    - atomate2.common.jobs.magnetism
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    - atomate2.common.jobs.phonons
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    - atomate2.common.jobs.utils
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  - atomate2.common.powerups
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  - atomate2.common.schemas
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    - atomate2.common.schemas.anharmonicity
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      - AnharmonicityDoc
    - atomate2.common.schemas.cclib
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      - cclib_calculate
      - TaskDocument
    - atomate2.common.schemas.defects
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    - atomate2.common.schemas.elastic
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    - atomate2.common.schemas.gruneisen
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    - atomate2.common.schemas.magnetism
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    - atomate2.common.schemas.phonons
      Toggle navigation of atomate2.common.schemas.phonons
  - atomate2.common.utils
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- atomate2.cp2k
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  - atomate2.cp2k.builders
  - atomate2.cp2k.drones
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    - Cp2kDrone
  - atomate2.cp2k.files
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  - atomate2.cp2k.flows
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    - atomate2.cp2k.flows.core
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  - atomate2.cp2k.jobs
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    - atomate2.cp2k.jobs.base
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    - atomate2.cp2k.jobs.core
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  - atomate2.cp2k.powerups
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  - atomate2.cp2k.run
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  - atomate2.cp2k.schemas
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    - atomate2.cp2k.schemas.calc_types
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      - atomate2.cp2k.schemas.calc_types.enums
        Toggle navigation of atomate2.cp2k.schemas.calc_types.enums
        
        CalcType
        
        RunType
        
        TaskType
      - atomate2.cp2k.schemas.calc_types.utils
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        calc_type
        
        run_type
        
        task_type
    - atomate2.cp2k.schemas.calculation
      Toggle navigation of atomate2.cp2k.schemas.calculation
    - atomate2.cp2k.schemas.task
      Toggle navigation of atomate2.cp2k.schemas.task
  - atomate2.cp2k.sets
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    - atomate2.cp2k.sets.base
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    - atomate2.cp2k.sets.core
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- atomate2.forcefields
  Toggle navigation of atomate2.forcefields
  - MLFF
  - atomate2.forcefields.flows
    Toggle navigation of atomate2.forcefields.flows
    - atomate2.forcefields.flows.elastic
      Toggle navigation of atomate2.forcefields.flows.elastic
      - ElasticMaker
      - TYPE_CHECKING
    - atomate2.forcefields.flows.eos
      Toggle navigation of atomate2.forcefields.flows.eos
    - atomate2.forcefields.flows.gruneisen
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      - GruneisenMaker
    - atomate2.forcefields.flows.phonons
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      - PhononMaker
    - atomate2.forcefields.flows.relax
      Toggle navigation of atomate2.forcefields.flows.relax
  - atomate2.forcefields.jobs
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  - atomate2.forcefields.md
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  - atomate2.forcefields.schemas
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  - atomate2.forcefields.utils
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- atomate2.lobster
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  - atomate2.lobster.files
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  - atomate2.lobster.jobs
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  - atomate2.lobster.run
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  - atomate2.lobster.schemas
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- atomate2.qchem
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  - atomate2.qchem.drones
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    - QChemDrone
  - atomate2.qchem.files
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  - atomate2.qchem.jobs
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    - atomate2.qchem.jobs.base
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    - atomate2.qchem.jobs.core
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  - atomate2.qchem.run
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  - atomate2.qchem.sets
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    - atomate2.qchem.sets.base
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    - atomate2.qchem.sets.core
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- atomate2.settings
  Toggle navigation of atomate2.settings
  - Atomate2Settings
- atomate2.utils
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  - atomate2.utils.datetime
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    - datetime_str
  - atomate2.utils.file_client
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  - atomate2.utils.log
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    - initialize_logger
  - atomate2.utils.path
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- atomate2.vasp
  Toggle navigation of atomate2.vasp
  - atomate2.vasp.builders
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    - atomate2.vasp.builders.elastic
      Toggle navigation of atomate2.vasp.builders.elastic
      - ElasticBuilder
      - TYPE_CHECKING
  - atomate2.vasp.drones
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    - VaspDrone
  - atomate2.vasp.files
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  - atomate2.vasp.flows
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    - atomate2.vasp.flows.amset
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    - atomate2.vasp.flows.core
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    - atomate2.vasp.flows.defect
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    - atomate2.vasp.flows.elastic
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      - ElasticMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.electrode
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      - ElectrodeInsertionMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.elph
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    - atomate2.vasp.flows.eos
      Toggle navigation of atomate2.vasp.flows.eos
    - atomate2.vasp.flows.gruneisen
      Toggle navigation of atomate2.vasp.flows.gruneisen
      - GruneisenMaker
    - atomate2.vasp.flows.lobster
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      - TYPE_CHECKING
      - VaspLobsterMaker
    - atomate2.vasp.flows.matpes
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      - MatPesStaticFlowMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.md
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      - MultiMDMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.mp
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    - atomate2.vasp.flows.phonons
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      - PhononMaker
      - TYPE_CHECKING
  - atomate2.vasp.jobs
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    - atomate2.vasp.jobs.amset
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    - atomate2.vasp.jobs.base
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    - atomate2.vasp.jobs.core
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    - atomate2.vasp.jobs.defect
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      - calculate_finite_diff
    - atomate2.vasp.jobs.elastic
      Toggle navigation of atomate2.vasp.jobs.elastic
      - ElasticRelaxMaker
      - TYPE_CHECKING
    - atomate2.vasp.jobs.elph
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    - atomate2.vasp.jobs.eos
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    - atomate2.vasp.jobs.lobster
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    - atomate2.vasp.jobs.matpes
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    - atomate2.vasp.jobs.md
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    - atomate2.vasp.jobs.mp
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    - atomate2.vasp.jobs.phonons
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      - PhononDisplacementMaker
  - atomate2.vasp.powerups
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  - atomate2.vasp.run
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  - atomate2.vasp.schemas
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    - atomate2.vasp.schemas.defect
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      - FiniteDifferenceDocument
    - atomate2.vasp.schemas.elph
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      - ElectronPhononRenormalisationDoc
      - RawElectronicData
    - atomate2.vasp.schemas.md
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      - MultiMDOutput
  - atomate2.vasp.sets
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    - atomate2.vasp.sets.base
      Toggle navigation of atomate2.vasp.sets.base
      - TYPE_CHECKING
      - VaspInputGenerator
      - g
      - k
      - updates
      - v
    - atomate2.vasp.sets.core
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    - atomate2.vasp.sets.defect
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    - atomate2.vasp.sets.eos
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    - atomate2.vasp.sets.matpes
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    - atomate2.vasp.sets.mp
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How to develop a new atomate2 workflow
Writing VASP Tests
Writing ABINIT Tests

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AimsObject¶

class atomate2.aims.schemas.calculation.AimsObject(value)[source]¶

Bases: ValueEnum

Types of FHI-aims data objects.

ensure_stress_full

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AimsObject
- AimsObject