Current state:

Short description: AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workchains and utilities

How to install: pip install aiida-fleur

Source code: Go to the source code repository

Author(s):

Contact: The JuDFT team <j.broeder@fz-juelich.de>

How to use from python: import aiida_fleur

Most recent version: 2.0.0

Compatibility:

Plugins provided by the package

Calculations 2 Parsers 2 Data 1 Workflows 19 Console scripts 1

CalcJobs and calculation functions (aiida.calculations)

• fleur.fleur
  class aiida_fleur.calculation.fleur:FleurCalculation
• fleur.inpgen
  class aiida_fleur.calculation.fleurinputgen:FleurinputgenCalculation

Data node types (aiida.data)

• fleur.fleurinp
  class aiida_fleur.data.fleurinp:FleurinpData

CalcJob parsers (aiida.parsers)

• fleur.fleurinpgenparser
  class aiida_fleur.parsers.fleur_inputgen:Fleur_inputgenParser
• fleur.fleurparser
  class aiida_fleur.parsers.fleur:FleurParser

WorkChains and work functions (aiida.workflows)

• fleur.banddos
  class aiida_fleur.workflows.banddos:FleurBandDosWorkChain
• fleur.base
  class aiida_fleur.workflows.base_fleur:FleurBaseWorkChain
• fleur.base_relax
  class aiida_fleur.workflows.base_relax:FleurBaseRelaxWorkChain
• fleur.cfcoeff
  class aiida_fleur.workflows.cfcoeff:FleurCFCoeffWorkChain
• fleur.corehole
  class aiida_fleur.workflows.corehole:FleurCoreholeWorkChain
• fleur.create_magnetic
  class aiida_fleur.workflows.create_magnetic_film:FleurCreateMagneticWorkChain
• fleur.dmi
  class aiida_fleur.workflows.dmi:FleurDMIWorkChain
• fleur.dos
  class aiida_fleur.workflows.dos:fleur_dos_wc
• fleur.eos
  class aiida_fleur.workflows.eos:FleurEosWorkChain
• fleur.init_cls
  class aiida_fleur.workflows.initial_cls:FleurInitialCLSWorkChain
• fleur.mae
  class aiida_fleur.workflows.mae:FleurMaeWorkChain
• fleur.mae_conv
  class aiida_fleur.workflows.mae_conv:FleurMaeConvWorkChain
• fleur.orbcontrol
  class aiida_fleur.workflows.orbcontrol:FleurOrbControlWorkChain
• fleur.relax
  class aiida_fleur.workflows.relax:FleurRelaxWorkChain
• fleur.relax_torque
  class aiida_fleur.workflows.relax_torque:FleurRelaxTorqueWorkChain
• fleur.scf
  class aiida_fleur.workflows.scf:FleurScfWorkChain
• fleur.ssdisp
  class aiida_fleur.workflows.ssdisp:FleurSSDispWorkChain
• fleur.ssdisp_conv
  class aiida_fleur.workflows.ssdisp_conv:FleurSSDispConvWorkChain
• fleur.strain
  class aiida_fleur.workflows.strain:FleurStrainWorkChain

Console scripts (console_scripts)

• aiida-fleur
  class aiida_fleur.cmdline:cmd_root