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User Guide

Introduction
Installation
Running Workflows
Using atomate2 with FireWorks
Atomate 1 vs 2
Codes
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- VASP
- Installing Atomate2 from source with OpenMM

Reference

API reference
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- atomate2.abinit
  Toggle navigation of atomate2.abinit
- atomate2.aims
  Toggle navigation of atomate2.aims
  - atomate2.aims.files
    Toggle navigation of atomate2.aims.files
  - 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
      Toggle navigation of atomate2.aims.flows.gw
      - GWConvergenceMaker
    - atomate2.aims.flows.phonons
      Toggle navigation of atomate2.aims.flows.phonons
      - PhononMaker
      - TYPE_CHECKING
  - atomate2.aims.jobs
    Toggle navigation of atomate2.aims.jobs
    - atomate2.aims.jobs.base
      Toggle navigation of atomate2.aims.jobs.base
      - BaseAimsMaker
      - TYPE_CHECKING
    - atomate2.aims.jobs.convergence
      Toggle navigation of atomate2.aims.jobs.convergence
    - atomate2.aims.jobs.core
      Toggle navigation of atomate2.aims.jobs.core
    - atomate2.aims.jobs.magnetism
      Toggle navigation of atomate2.aims.jobs.magnetism
    - atomate2.aims.jobs.phonons
      Toggle navigation of atomate2.aims.jobs.phonons
      - PhononDisplacementMaker
      - PhononDisplacementMakerSocket
  - atomate2.aims.run
    Toggle navigation of atomate2.aims.run
  - atomate2.aims.schemas
    Toggle navigation of atomate2.aims.schemas
    - atomate2.aims.schemas.calculation
      Toggle navigation of atomate2.aims.schemas.calculation
    - atomate2.aims.schemas.task
      Toggle navigation of atomate2.aims.schemas.task
  - atomate2.aims.utils
    Toggle navigation of atomate2.aims.utils
    - datetime_str
    - atomate2.aims.utils.bands
      Toggle navigation of atomate2.aims.utils.bands
      - prepare_band_input
      - TYPE_CHECKING
    - atomate2.aims.utils.common
      Toggle navigation of atomate2.aims.utils.common
    - 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
  Toggle navigation of atomate2.amset
  - atomate2.amset.files
    Toggle navigation of atomate2.amset.files
  - atomate2.amset.jobs
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    - AmsetMaker
  - atomate2.amset.run
    Toggle navigation of atomate2.amset.run
  - atomate2.amset.schemas
    Toggle navigation of atomate2.amset.schemas
- atomate2.cli
  Toggle navigation of atomate2.cli
  - dev
- atomate2.common
  Toggle navigation of atomate2.common
  - atomate2.common.analysis
    Toggle navigation of atomate2.common.analysis
    - atomate2.common.analysis.elastic
      Toggle navigation of atomate2.common.analysis.elastic
      - get_default_strain_states
  - atomate2.common.builders
    Toggle navigation of atomate2.common.builders
    - atomate2.common.builders.magnetism
      Toggle navigation of atomate2.common.builders.magnetism
      - MagneticOrderingsBuilder
      - TYPE_CHECKING
  - atomate2.common.files
    Toggle navigation of atomate2.common.files
  - atomate2.common.flows
    Toggle navigation of atomate2.common.flows
    - atomate2.common.flows.anharmonicity
      Toggle navigation of atomate2.common.flows.anharmonicity
    - atomate2.common.flows.defect
      Toggle navigation of atomate2.common.flows.defect
    - atomate2.common.flows.elastic
      Toggle navigation of atomate2.common.flows.elastic
      - BaseElasticMaker
      - TYPE_CHECKING
    - atomate2.common.flows.electrode
      Toggle navigation of atomate2.common.flows.electrode
      - ElectrodeInsertionMaker
      - TYPE_CHECKING
    - atomate2.common.flows.eos
      Toggle navigation of atomate2.common.flows.eos
      - CommonEosMaker
      - TYPE_CHECKING
    - atomate2.common.flows.gruneisen
      Toggle navigation of atomate2.common.flows.gruneisen
      - BaseGruneisenMaker
      - TYPE_CHECKING
    - atomate2.common.flows.magnetism
      Toggle navigation of atomate2.common.flows.magnetism
      - MagneticOrderingsMaker
      - TYPE_CHECKING
    - atomate2.common.flows.mpmorph
      Toggle navigation of atomate2.common.flows.mpmorph
    - atomate2.common.flows.phonons
      Toggle navigation of atomate2.common.flows.phonons
    - atomate2.common.flows.qha
      Toggle navigation of atomate2.common.flows.qha
  - atomate2.common.jobs
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    - atomate2.common.jobs.anharmonicity
      Toggle navigation of atomate2.common.jobs.anharmonicity
    - atomate2.common.jobs.defect
      Toggle navigation of atomate2.common.jobs.defect
    - atomate2.common.jobs.elastic
      Toggle navigation of atomate2.common.jobs.elastic
    - atomate2.common.jobs.electrode
      Toggle navigation of atomate2.common.jobs.electrode
    - atomate2.common.jobs.eos
      Toggle navigation of atomate2.common.jobs.eos
    - atomate2.common.jobs.gruneisen
      Toggle navigation of atomate2.common.jobs.gruneisen
    - atomate2.common.jobs.magnetism
      Toggle navigation of atomate2.common.jobs.magnetism
    - atomate2.common.jobs.mpmorph
      Toggle navigation of atomate2.common.jobs.mpmorph
    - atomate2.common.jobs.phonons
      Toggle navigation of atomate2.common.jobs.phonons
    - atomate2.common.jobs.qha
      Toggle navigation of atomate2.common.jobs.qha
    - atomate2.common.jobs.utils
      Toggle navigation of atomate2.common.jobs.utils
  - atomate2.common.powerups
    Toggle navigation of atomate2.common.powerups
  - atomate2.common.schemas
    Toggle navigation of atomate2.common.schemas
    - atomate2.common.schemas.anharmonicity
      Toggle navigation of atomate2.common.schemas.anharmonicity
      - AnharmonicityDoc
    - atomate2.common.schemas.cclib
      Toggle navigation of atomate2.common.schemas.cclib
      - cclib_calculate
      - TaskDocument
    - atomate2.common.schemas.defects
      Toggle navigation of atomate2.common.schemas.defects
    - atomate2.common.schemas.elastic
      Toggle navigation of atomate2.common.schemas.elastic
    - atomate2.common.schemas.gruneisen
      Toggle navigation of atomate2.common.schemas.gruneisen
    - atomate2.common.schemas.magnetism
      Toggle navigation of atomate2.common.schemas.magnetism
    - atomate2.common.schemas.phonons
      Toggle navigation of atomate2.common.schemas.phonons
    - atomate2.common.schemas.qha
      Toggle navigation of atomate2.common.schemas.qha
      - PhononQHADoc
  - atomate2.common.utils
    Toggle navigation of atomate2.common.utils
- atomate2.cp2k
  Toggle navigation of atomate2.cp2k
  - atomate2.cp2k.builders
  - atomate2.cp2k.drones
    Toggle navigation of atomate2.cp2k.drones
    - Cp2kDrone
  - atomate2.cp2k.files
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  - atomate2.cp2k.flows
    Toggle navigation of atomate2.cp2k.flows
    - atomate2.cp2k.flows.core
      Toggle navigation of atomate2.cp2k.flows.core
  - atomate2.cp2k.jobs
    Toggle navigation of atomate2.cp2k.jobs
    - atomate2.cp2k.jobs.base
      Toggle navigation of atomate2.cp2k.jobs.base
    - atomate2.cp2k.jobs.core
      Toggle navigation of atomate2.cp2k.jobs.core
  - atomate2.cp2k.powerups
    Toggle navigation of atomate2.cp2k.powerups
  - atomate2.cp2k.run
    Toggle navigation of atomate2.cp2k.run
  - atomate2.cp2k.schemas
    Toggle navigation of atomate2.cp2k.schemas
    - atomate2.cp2k.schemas.calc_types
      Toggle navigation of atomate2.cp2k.schemas.calc_types
      - atomate2.cp2k.schemas.calc_types.enums
        Toggle navigation of atomate2.cp2k.schemas.calc_types.enums
        
        CalcType
        
        RunType
        
        TaskType
      - atomate2.cp2k.schemas.calc_types.utils
        Toggle navigation of atomate2.cp2k.schemas.calc_types.utils
        
        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
    Toggle navigation of atomate2.cp2k.sets
    - atomate2.cp2k.sets.base
      Toggle navigation of atomate2.cp2k.sets.base
    - atomate2.cp2k.sets.core
      Toggle navigation of atomate2.cp2k.sets.core
- atomate2.forcefields
  Toggle navigation of atomate2.forcefields
  - MLFF
  - TYPE_CHECKING
  - 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
      Toggle navigation of atomate2.forcefields.flows.gruneisen
      - GruneisenMaker
    - atomate2.forcefields.flows.mpmorph
      Toggle navigation of atomate2.forcefields.flows.mpmorph
    - atomate2.forcefields.flows.phonons
      Toggle navigation of atomate2.forcefields.flows.phonons
      - PhononMaker
    - atomate2.forcefields.flows.qha
      Toggle navigation of atomate2.forcefields.flows.qha
      - CHGNetQhaMaker
    - atomate2.forcefields.flows.relax
      Toggle navigation of atomate2.forcefields.flows.relax
  - atomate2.forcefields.jobs
    Toggle navigation of atomate2.forcefields.jobs
  - atomate2.forcefields.md
    Toggle navigation of atomate2.forcefields.md
  - atomate2.forcefields.schemas
    Toggle navigation of atomate2.forcefields.schemas
  - atomate2.forcefields.utils
    Toggle navigation of atomate2.forcefields.utils
- atomate2.lobster
  Toggle navigation of atomate2.lobster
  - atomate2.lobster.files
    Toggle navigation of atomate2.lobster.files
  - atomate2.lobster.jobs
    Toggle navigation of atomate2.lobster.jobs
  - atomate2.lobster.run
    Toggle navigation of atomate2.lobster.run
  - atomate2.lobster.schemas
    Toggle navigation of atomate2.lobster.schemas
- atomate2.qchem
  Toggle navigation of atomate2.qchem
  - atomate2.qchem.drones
    Toggle navigation of atomate2.qchem.drones
    - QChemDrone
  - atomate2.qchem.files
    Toggle navigation of atomate2.qchem.files
  - atomate2.qchem.flows
    Toggle navigation of atomate2.qchem.flows
    - atomate2.qchem.flows.core
      Toggle navigation of atomate2.qchem.flows.core
  - atomate2.qchem.jobs
    Toggle navigation of atomate2.qchem.jobs
    - atomate2.qchem.jobs.base
      Toggle navigation of atomate2.qchem.jobs.base
    - atomate2.qchem.jobs.core
      Toggle navigation of atomate2.qchem.jobs.core
  - atomate2.qchem.run
    Toggle navigation of atomate2.qchem.run
  - atomate2.qchem.sets
    Toggle navigation of atomate2.qchem.sets
    - atomate2.qchem.sets.base
      Toggle navigation of atomate2.qchem.sets.base
    - atomate2.qchem.sets.core
      Toggle navigation of atomate2.qchem.sets.core
- atomate2.settings
  Toggle navigation of atomate2.settings
  - Atomate2Settings
- atomate2.utils
  Toggle navigation of atomate2.utils
  - atomate2.utils.datetime
    Toggle navigation of atomate2.utils.datetime
    - datetime_str
  - atomate2.utils.file_client
    Toggle navigation of atomate2.utils.file_client
  - atomate2.utils.log
    Toggle navigation of atomate2.utils.log
    - initialize_logger
  - atomate2.utils.path
    Toggle navigation of atomate2.utils.path
  - atomate2.utils.testing
    Toggle navigation of atomate2.utils.testing
    - atomate2.utils.testing.vasp
      Toggle navigation of atomate2.utils.testing.vasp
- atomate2.vasp
  Toggle navigation of atomate2.vasp
  - atomate2.vasp.builders
    Toggle navigation of atomate2.vasp.builders
    - atomate2.vasp.builders.elastic
      Toggle navigation of atomate2.vasp.builders.elastic
      - ElasticBuilder
      - TYPE_CHECKING
  - atomate2.vasp.drones
    Toggle navigation of atomate2.vasp.drones
    - VaspDrone
  - atomate2.vasp.files
    Toggle navigation of atomate2.vasp.files
  - atomate2.vasp.flows
    Toggle navigation of atomate2.vasp.flows
    - atomate2.vasp.flows.adsorption
      Toggle navigation of atomate2.vasp.flows.adsorption
      - AdsorptionMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.amset
      Toggle navigation of atomate2.vasp.flows.amset
    - atomate2.vasp.flows.core
      Toggle navigation of atomate2.vasp.flows.core
    - atomate2.vasp.flows.defect
      Toggle navigation of atomate2.vasp.flows.defect
    - atomate2.vasp.flows.elastic
      Toggle navigation of atomate2.vasp.flows.elastic
      - ElasticMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.electrode
      Toggle navigation of atomate2.vasp.flows.electrode
      - ElectrodeInsertionMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.elph
      Toggle navigation of atomate2.vasp.flows.elph
    - atomate2.vasp.flows.eos
      Toggle navigation of atomate2.vasp.flows.eos
    - atomate2.vasp.flows.ferroelectric
      Toggle navigation of atomate2.vasp.flows.ferroelectric
      - FerroelectricMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.gruneisen
      Toggle navigation of atomate2.vasp.flows.gruneisen
      - GruneisenMaker
    - atomate2.vasp.flows.lobster
      Toggle navigation of atomate2.vasp.flows.lobster
      - TYPE_CHECKING
      - VaspLobsterMaker
    - atomate2.vasp.flows.matpes
      Toggle navigation of atomate2.vasp.flows.matpes
      - MatPesStaticFlowMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.md
      Toggle navigation of atomate2.vasp.flows.md
      - MultiMDMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.mp
      Toggle navigation of atomate2.vasp.flows.mp
    - atomate2.vasp.flows.mpmorph
      Toggle navigation of atomate2.vasp.flows.mpmorph
    - atomate2.vasp.flows.mvl
      Toggle navigation of atomate2.vasp.flows.mvl
      - MVLGWBandStructureMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.phonons
      Toggle navigation of atomate2.vasp.flows.phonons
      - PhononMaker
      - TYPE_CHECKING
    - atomate2.vasp.flows.qha
      Toggle navigation of atomate2.vasp.flows.qha
      - QhaMaker
  - atomate2.vasp.jobs
    Toggle navigation of atomate2.vasp.jobs
    - atomate2.vasp.jobs.adsorption
      Toggle navigation of atomate2.vasp.jobs.adsorption
    - atomate2.vasp.jobs.amset
      Toggle navigation of atomate2.vasp.jobs.amset
    - atomate2.vasp.jobs.base
      Toggle navigation of atomate2.vasp.jobs.base
    - atomate2.vasp.jobs.core
      Toggle navigation of atomate2.vasp.jobs.core
    - atomate2.vasp.jobs.defect
      Toggle navigation of atomate2.vasp.jobs.defect
      - calculate_finite_diff
    - atomate2.vasp.jobs.elastic
      Toggle navigation of atomate2.vasp.jobs.elastic
      - ElasticRelaxMaker
      - TYPE_CHECKING
    - atomate2.vasp.jobs.elph
      Toggle navigation of atomate2.vasp.jobs.elph
    - atomate2.vasp.jobs.eos
      Toggle navigation of atomate2.vasp.jobs.eos
    - atomate2.vasp.jobs.ferroelectric
      Toggle navigation of atomate2.vasp.jobs.ferroelectric
    - atomate2.vasp.jobs.lobster
      Toggle navigation of atomate2.vasp.jobs.lobster
    - atomate2.vasp.jobs.matpes
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    - atomate2.vasp.jobs.md
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    - atomate2.vasp.jobs.mp
      Toggle navigation of atomate2.vasp.jobs.mp
    - atomate2.vasp.jobs.mpmorph
      Toggle navigation of atomate2.vasp.jobs.mpmorph
    - atomate2.vasp.jobs.mvl
      Toggle navigation of atomate2.vasp.jobs.mvl
    - atomate2.vasp.jobs.phonons
      Toggle navigation of atomate2.vasp.jobs.phonons
      - PhononDisplacementMaker
  - atomate2.vasp.powerups
    Toggle navigation of atomate2.vasp.powerups
  - atomate2.vasp.run
    Toggle navigation of atomate2.vasp.run
  - atomate2.vasp.schemas
    Toggle navigation of atomate2.vasp.schemas
    - atomate2.vasp.schemas.adsorption
      Toggle navigation of atomate2.vasp.schemas.adsorption
      - AdsorptionDocument
    - atomate2.vasp.schemas.defect
      Toggle navigation of atomate2.vasp.schemas.defect
      - FiniteDifferenceDocument
    - atomate2.vasp.schemas.elph
      Toggle navigation of atomate2.vasp.schemas.elph
      - ElectronPhononRenormalisationDoc
      - RawElectronicData
    - atomate2.vasp.schemas.ferroelectric
      Toggle navigation of atomate2.vasp.schemas.ferroelectric
      - PolarizationDocument
    - atomate2.vasp.schemas.md
      Toggle navigation of atomate2.vasp.schemas.md
      - MultiMDOutput
  - atomate2.vasp.sets
    Toggle navigation of atomate2.vasp.sets
    - atomate2.vasp.sets.base
      Toggle navigation of atomate2.vasp.sets.base
      - TYPE_CHECKING
      - VaspInputGenerator
      - g
      - k
      - updates
      - v
    - atomate2.vasp.sets.core
      Toggle navigation of atomate2.vasp.sets.core
    - atomate2.vasp.sets.defect
      Toggle navigation of atomate2.vasp.sets.defect
    - atomate2.vasp.sets.eos
      Toggle navigation of atomate2.vasp.sets.eos
    - atomate2.vasp.sets.matpes
      Toggle navigation of atomate2.vasp.sets.matpes
    - atomate2.vasp.sets.mp
      Toggle navigation of atomate2.vasp.sets.mp
    - atomate2.vasp.sets.mpmorph
      Toggle navigation of atomate2.vasp.sets.mpmorph
      - MPMorphMDSetGenerator

Developer Guide

Developer Installation
How to develop a new atomate2 workflow
Writing VASP Tests
Writing ABINIT Tests

About

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Contributing to atomate2
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atomate2.qchem.flows¶

Flows for running Q-Chem calculations.

Modules

Define core QChem flows.

atomate2.qchem.flows.core

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