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AiiDA plugin "aiida-fleur"

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General information

Current state: development Adds new functionality, not yet ready for production. Testing welcome!

Short description: Python FLEUR simulation package containing an AiiDA Plugin for running the FLEUR-code and its input generator. Plus some workflows and utility

How to install: pip install --pre aiida-fleur

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): JuDFTteam

Contact: j.broeder@fz-juelich.de

How to use from python: import aiida_fleur

Most recent version: 1.0.0a

Compatible with aiida-core: >=1.0.0b1[atomic_tools]

Entry points provided by the plugin

Calculations 2 Parsers 2 Data 2 Workflows 15

Calculation plugins (aiida.calculations)

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

Data types (aiida.data)

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

Calculation parsers (aiida.parsers)

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

Workflows and WorkChains (aiida.workflows)

  • fleur.scf
    class aiida_fleur.workflows.scf:FleurScfWorkChain
  • fleur.dos
    class aiida_fleur.workflows.dos:fleur_dos_wc
  • fleur.band
    class aiida_fleur.workflows.band:fleur_band_wc
  • fleur.eos
    class aiida_fleur.workflows.eos:FleurEosWorkChain
  • fleur.init_cls
    class aiida_fleur.workflows.initial_cls:fleur_initial_cls_wc
  • fleur.corehole
    class aiida_fleur.workflows.corehole:fleur_corehole_wc
  • fleur.mae
    class aiida_fleur.workflows.mae:FleurMaeWorkChain
  • fleur.mae_conv
    class aiida_fleur.workflows.mae_conv:FleurMaeConvWorkChain
  • fleur.ssdisp
    class aiida_fleur.workflows.ssdisp:FleurSSDispWorkChain
  • fleur.ssdisp_conv
    class aiida_fleur.workflows.ssdisp_conv:FleurSSDispConvWorkChain
  • fleur.dmi
    class aiida_fleur.workflows.dmi:FleurDMIWorkChain
  • fleur.relax
    class aiida_fleur.workflows.relax:FleurRelaxWorkChain
  • fleur.create_magnetic
    class aiida_fleur.workflows.create_magnetic_film.FleurCreateMagneticWorkChain
  • fleur.base_relax
    class aiida_fleur.workflows.base_relax:FleurBaseRelaxWorkChain
  • fleur.base
    class aiida_fleur.workflows.base_fleur:FleurBaseWorkChain