Current state:

Short description: AiiDA plugin for running VASP calculations and workflows.

How to install: pip install aiida-vasp

Source code: Go to the source code repository

Author(s):

Contact: Espen Flage-Larsen <espen.flage-larsen@sigma2.no>

How to use from python: import aiida_vasp

Most recent version: 3.0.1

Compatibility:

Plugins provided by the package

Calculations 4 Parsers 3 Data 5 Workflows 7 Console scripts 2 Other (Data commands, Groups) 2

CalcJobs and calculation functions (aiida.calculations)

• vasp.immigrant
  class aiida_vasp.calcs.immigrant:VaspImmigrant
• vasp.neb
  class aiida_vasp.calcs.neb:VaspNEBCalculation
• 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

Group types (aiida.groups)

• vasp.potcar
  class aiida_vasp.data.potcar:PotcarGroup

CalcJob parsers (aiida.parsers)

• vasp.neb
  class aiida_vasp.parsers.neb:VtstNebParser
• 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.immigrant
  class aiida_vasp.workchains.immigrant:VaspImmigrantWorkChain
• vasp.master
  class aiida_vasp.workchains.master:MasterWorkChain
• vasp.neb
  class aiida_vasp.workchains.neb:VaspNEBWorkChain
• vasp.relax
  class aiida_vasp.workchains.relax:RelaxWorkChain
• vasp.vasp
  class aiida_vasp.workchains.vasp:VaspWorkChain

Console scripts (console_scripts)

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