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AiiDA plugin package "aiida-vasp"

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General information

Current state:

Short description: AiiDA Plugin for running VASP calculations.

How to install: pip install aiida-vasp

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Espen Flage-Larsen

Contact: espen.flage-larsen@sintef.no

How to use from python: import aiida_vasp

Most recent version: 2.1.1


Plugins provided by the package

Calculations 2 Parsers 2 Data 5 Workflows 6 Console scripts 1 Other (Data commands) 1

CalcJobs and calculation functions (aiida.calculations)

  • vasp.vasp
    class aiida_vasp.calcs.vasp:VaspCalculation
  • vasp.vasp2w90
    class aiida_vasp.calcs.vasp2w90:Vasp2w90Calculation

verdi data commands (aiida.cmdline.data)

  • vasp-potcar
    class aiida_vasp.commands.potcar:potcar

Data node types (aiida.data)

  • vasp.archive
    class aiida_vasp.data.archive:ArchiveData
  • vasp.chargedensity
    class aiida_vasp.data.chargedensity:ChargedensityData
  • vasp.potcar
    class aiida_vasp.data.potcar:PotcarData
  • vasp.potcar_file
    class aiida_vasp.data.potcar:PotcarFileData
  • vasp.wavefun
    class aiida_vasp.data.wavefun:WavefunData

CalcJob parsers (aiida.parsers)

  • vasp.vasp
    class aiida_vasp.parsers.vasp:VaspParser
  • vasp.vasp2w90
    class aiida_vasp.parsers.vasp2w90:Vasp2w90Parser

WorkChains and work functions (aiida.workflows)

  • vasp.bands
    class aiida_vasp.workchains.bands:BandsWorkChain
  • vasp.converge
    class aiida_vasp.workchains.converge:ConvergeWorkChain
  • vasp.master
    class aiida_vasp.workchains.master:MasterWorkChain
  • vasp.relax
    class aiida_vasp.workchains.relax:RelaxWorkChain
  • vasp.vasp
    class aiida_vasp.workchains.vasp:VaspWorkChain
  • vasp.verify
    class aiida_vasp.workchains.verify:VerifyWorkChain

Console scripts (console_scripts)

  • mock-vasp
    class aiida_vasp.commands.mock_vasp:mock_vasp