Hide navigation sidebar

Hide table of contents sidebar

Skip to content

Toggle site navigation sidebar

Toggle table of contents sidebar

User Guide

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

Reference

API reference
Toggle navigation of API reference
- 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
    Toggle navigation of atomate2.amset.jobs
    - 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
    Toggle navigation of atomate2.common.jobs
    - 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
    Toggle navigation of atomate2.cp2k.files
  - 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
  - atomate2.forcefields.flows
    Toggle navigation of atomate2.forcefields.flows
    - atomate2.forcefields.flows.elastic
      Toggle navigation of atomate2.forcefields.flows.elastic
      - ElasticMaker
    - 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
      Toggle navigation of atomate2.vasp.jobs.matpes
    - atomate2.vasp.jobs.md
      Toggle navigation of atomate2.vasp.jobs.md
    - 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

Change log
Contributors
Contributing to atomate2
License

Toggle table of contents sidebar

atomate2.qchem.flows¶

Flows for running Q-Chem calculations.

Modules

Define core QChem flows.

atomate2.qchem.flows.core

Copyright © 2023, materialsproject

Made with Furo