calypso.config package

class calypso.config.Config(*args, **kwargs)

Bases: NestedMongoDict

classmethod inherit_default(*args, **kwargs)

classmethod inherit_default_and_from_file(configfile: str | Path, fmt: None | str = None, workpath: str | Path | None = None)

get_calculator_config() → dict

get_dispatcher_config() → dict

get_generator_config() → dict

Submodules

• calypso.config.config module
  • Config
    • Config.inherit_default()
    • Config.inherit_default_and_from_file()
    • Config.get_calculator_config()
    • Config.get_dispatcher_config()
    • Config.get_generator_config()
  • IAlgo
    • IAlgo.GPSO
    • IAlgo.LPSO
    • IAlgo.SABC
  • ICode
    • ICode.CASTEP
    • ICode.CP2K
    • ICode.CUSTOM
    • ICode.DFTBPLUS
    • ICode.DUMMY
    • ICode.GAUSSIAN
    • ICode.GULP
    • ICode.LAMMPS
    • ICode.MLP
    • ICode.PWSCF
    • ICode.SIESTA
    • ICode.VASP
  • IDisp
    • IDisp.DEBUG
    • IDisp.ORCH
  • IFit
    • IFit.ENTHALPY
    • IFit.GIBBS
    • IFit.HARDNESS
    • IFit.MAGMOM
    • IFit.NAN
    • IFit.XRD
  • IRunner
    • IRunner.SPLIT
    • IRunner.THREAD
  • ISim
    • ISim.BCM
    • ISim.CCF
    • ISim.NAN
  • IType
    • IType.ADSORPTION
    • IType.CLUSTER
    • IType.CRYSTAL
    • IType.DUMMY
    • IType.INTERFACE
    • IType.LAYER
    • IType.MOLECULAR
    • IType.SURFACE
    • IType.TRANSITION
  • NestedMongoDict
    • NestedMongoDict.to_dict()
  • convert()
  • merge_dict()
  • parser_spg()
  • pre_process_config()
  • recursive_update()
  • to_lower_configdict()
  • verify_config()
• calypso.config.read_dat module
  • LogicLine
  • SplitLine
  • SplitBlock()
  • map_v7tov8()
  • multiline()
  • read_inputdat()
  • singleline()