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AiiDA plugin package "aiida-siesta"

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General information

Current state:

Short description: A plugin for Siesta's basic functionality within the AiiDA framework.

How to install: pip install aiida-siesta

Source code: Go to the source code repository

Documentation: Go to plugin documentation

Detailed information

Author(s): Alberto Garcia, Victor M. Garcia-Suarez, Emanuele Bosoni, Vladimir Dikan, Pol Febrer

Contact: albertog@icmab.es

How to use from python: import aiida_siesta

Most recent version: 1.2.0

Compatibility:

Plugins provided by the package

Calculations 2 Parsers 2 Data 3 Workflows 7 Other (Data commands, Groups, Tools data orbitals) 5

CalcJobs and calculation functions (aiida.calculations)

  • siesta.siesta
    class aiida_siesta.calculations.siesta:SiestaCalculation
  • siesta.stm
    class aiida_siesta.calculations.stm:STMCalculation

CalcJob parsers (aiida.parsers)

  • siesta.parser
    class aiida_siesta.parsers.siesta:SiestaParser
  • siesta.stm
    class aiida_siesta.parsers.stm:STMParser

WorkChains and work functions (aiida.workflows)

  • siesta.base
    class aiida_siesta.workflows.base:SiestaBaseWorkChain
  • siesta.eos
    class aiida_siesta.workflows.eos:EqOfStateFixedCellShape
  • siesta.bandgap
    class aiida_siesta.workflows.bandgap:BandgapWorkChain
  • siesta.stm
    class aiida_siesta.workflows.stm:SiestaSTMWorkChain
  • siesta.iterator
    class aiida_siesta.workflows.iterate:SiestaIterator
  • siesta.converger
    class aiida_siesta.workflows.converge:SiestaConverger
  • siesta.sequential_converger
    class aiida_siesta.workflows.converge:SiestaSequentialConverger

Data node types (aiida.data)

  • siesta.psf
    class aiida_siesta.data.psf:PsfData
  • siesta.psml
    class aiida_siesta.data.psml:PsmlData
  • siesta.ion
    class aiida_siesta.data.ion:IonData

verdi data commands (aiida.cmdline.data)

  • psf
    class aiida_siesta.commands.data_psf:psfdata
  • psml
    class aiida_siesta.commands.data_psml:psmldata

Group types (aiida.groups)

  • data.psf.family
    class aiida_siesta.groups.pseudos:PsfFamily
  • data.psml.family
    class aiida_siesta.groups.pseudos:PsmlFamily

aiida.tools.data.orbitals

  • siesta.atomic_orbital
    class aiida_siesta.data.atomic_orbitals:SislAtomicOrbital