AiiDA plugin package "aiida-siesta"
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: 1.3.0
Compatibility:
Plugins provided by the package
Calculations 2 Parsers 2 Data 3 Workflows 9 Other (Data commands, Groups, Tools data orbitals) 5CalcJobs and calculation functions (aiida.calculations)
siesta.siesta
class aiida_siesta.calculations.siesta:SiestaCalculationsiesta.stm
class aiida_siesta.calculations.stm:STMCalculation
verdi data commands (aiida.cmdline.data)
psf
class aiida_siesta.commands.data_psf:psfdatapsml
class aiida_siesta.commands.data_psml:psmldata
Data node types (aiida.data)
siesta.ion
class aiida_siesta.data.ion:IonDatasiesta.psf
class aiida_siesta.data.psf:PsfDatasiesta.psml
class aiida_siesta.data.psml:PsmlData
Group types (aiida.groups)
data.psf.family
class aiida_siesta.groups.pseudos:PsfFamilydata.psml.family
class aiida_siesta.groups.pseudos:PsmlFamily
CalcJob parsers (aiida.parsers)
siesta.parser
class aiida_siesta.parsers.siesta:SiestaParsersiesta.stm
class aiida_siesta.parsers.stm:STMParser
aiida.tools.data.orbitals
siesta.atomic_orbital
class aiida_siesta.data.atomic_orbitals:SislAtomicOrbital
WorkChains and work functions (aiida.workflows)
siesta.bandgap
class aiida_siesta.workflows.bandgap:BandgapWorkChainsiesta.base
class aiida_siesta.workflows.base:SiestaBaseWorkChainsiesta.baseneb
class aiida_siesta.workflows.neb_base:SiestaBaseNEBWorkChainsiesta.converger
class aiida_siesta.workflows.converge:SiestaConvergersiesta.eos
class aiida_siesta.workflows.eos:EqOfStateFixedCellShapesiesta.epsilon
class aiida_siesta.workflows.epsilon:EpsilonWorkChainsiesta.iterator
class aiida_siesta.workflows.iterate:SiestaIteratorsiesta.sequential_converger
class aiida_siesta.workflows.converge:SiestaSequentialConvergersiesta.stm
class aiida_siesta.workflows.stm:SiestaSTMWorkChain