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Details for AiiDA plugin "aiida-phonopy"

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General information

Current state: development

Go to the plugin code homepage

Documentation: Go to plugin documentation

Detailed information

Author(s): Abel Carreras

Short description: AiiDA plugin for running phonon calculations using phonopy

Package name (for pip): aiida-phonopy

How to use from python: import aiida_phonopy

Most recent version: 0.1

Summary of the entrypoints

This plugin contains:
Calculations 2 Parsers 2 Data 5 Workflows 7

Available entrypoints

Calculation plugins (aiida.calculations)

  • phonopy.phonopy
    class aiida_phonopy.calculations.phonopy.phonopy: PhonopyCalculation
  • phonopy.phono3py
    class aiida_phonopy.calculations.phonopy.phono3py: Phono3pyCalculation

Calculation parsers (aiida.parsers)

  • phonopy
    class aiida_phonopy.parsers.phonopy: PhonopyParser
  • phono3py
    class aiida_phonopy.parsers.phono3py: Phono3pyParser

Data types (

  • phonopy.band_structure
    class BandStructureData
  • phonopy.force_constants
    class ForceConstantsData
  • phonopy.force_sets
    class ForceSetsData
  • phonopy.phonon_dos
    class PhononDosData
  • phonopy.nac
    class NacData

Workflows and WorkChains (aiida.workflows)

  • phonopy.optimize
    class aiida_phonopy.workchains.optimize: OptimizeStructure
  • phonopy.phonon
    class aiida_phonopy.workchains.phonon: PhononPhonopy
  • phonopy.phonon3
    class aiida_phonopy.workchains.phonon3: PhononPhono3py
  • phonopy.gruneisen
    class aiida_phonopy.workchains.gruneisen: GruneisenPhonopy
  • phonopy.phono3py_dist
    class aiida_phonopy.workchains.phono3py_dist: Phono3pyDist
  • phonopy.qha
    class aiida_phonopy.workchains.qha: QHAPhonopy
  • phonopy.thermal
    class aiida_phonopy.workchains.thermal_conductivity: ThermalPhono3py