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

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