Hide navigation sidebar

Hide table of contents sidebar

Toggle site navigation sidebar

Toggle table of contents sidebar

User Guide

Introduction
Installation
Running Workflows
Using atomate2 with FireWorks
Codes
Toggle navigation of Codes
- VASP

Reference

API reference
Toggle navigation of API reference
- 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.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.files
    Toggle navigation of atomate2.common.files
  - atomate2.common.flows
    Toggle navigation of atomate2.common.flows
    - 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.phonons
      Toggle navigation of atomate2.common.flows.phonons
  - atomate2.common.jobs
    Toggle navigation of atomate2.common.jobs
    - 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.phonons
      Toggle navigation of atomate2.common.jobs.phonons
    - 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.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.phonons
      Toggle navigation of atomate2.common.schemas.phonons
  - atomate2.common.utils
    Toggle navigation of atomate2.common.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.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.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.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.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.phonons
      Toggle navigation of atomate2.vasp.flows.phonons
      - PhononMaker
      - TYPE_CHECKING
  - atomate2.vasp.jobs
    Toggle navigation of atomate2.vasp.jobs
    - 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.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.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.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.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
    - 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

Developer Guide

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

About

Change log
Contributors
Contributing to atomate2
License

Toggle table of contents sidebar

VaspToTHz#

atomate2.common.schemas.phonons.VaspToTHz = 15.633302300230191#: Convert a string or number to a floating point number, if possible.

ThermalDisplacementData

Copyright © 2023, materialsproject

Made with Furo

On this page

VaspToTHz
- VaspToTHz