calypso.config.config module

class calypso.config.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

class calypso.config.config.IAlgo(*values)

Bases: IntEnum

GPSO = 1

LPSO = 2

SABC = 3

class calypso.config.config.ICode(*values)

Bases: IntEnum

CASTEP = 5

CP2K = 6

CUSTOM = 0

DFTBPLUS = 8

DUMMY = -1

GAUSSIAN = 7

GULP = 3

LAMMPS = 9

MLP = 15

PWSCF = 4

SIESTA = 2

VASP = 1

class calypso.config.config.IDisp(*values)

Bases: IntEnum

DEBUG = 2

ORCH = 1

class calypso.config.config.IFit(*values)

Bases: IntEnum

ENTHALPY = 1

GIBBS = 3

HARDNESS = 2

MAGMOM = 5

NAN = 0

XRD = 4

class calypso.config.config.IRunner(*values)

Bases: IntEnum

SPLIT = 2

THREAD = 1

class calypso.config.config.ISim(*values)

Bases: IntEnum

BCM = 1

CCF = 2

NAN = 0

class calypso.config.config.IType(*values)

Bases: IntEnum

ADSORPTION = 7

CLUSTER = 2

CRYSTAL = 1

DUMMY = 0

INTERFACE = 6

LAYER = 4

MOLECULAR = 3

SURFACE = 5

TRANSITION = 8

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

Bases: MongoDict

to_dict()

calypso.config.config.convert(finput: str | Path, foutput: str | Path, input_format: str | None = None, output_format: str | None = None)

calypso.config.config.merge_dict(toml_dict: dict, inputdat_dict: dict, workpath: str | Path | None = None)

Merge parameters from inputdat_dict (parsed from input.dat) into toml_dict (parsed from input.toml).

This function handles the merging of parameters from the input.dat file into the existing toml_dict, ensuring that all necessary configurations are included, such as machine settings, calculation parameters, and generator settings.

Parameters:

• toml_dict (dict) – The dictionary parsed from the input.toml file.

• inputdat_dict (dict) – The dictionary parsed from the input.dat file.

Returns:

The merged dictionary containing parameters from both input.dat and input.toml.

Return type:

dict

calypso.config.config.parser_spg(spacegroup_obj) → tuple

calypso.config.config.pre_process_config(data: dict)

calypso.config.config.recursive_update(origin_dict: dict, upcoming_dict: dict)

calypso.config.config.to_lower_configdict(d: dict)

calypso.config.config.verify_config(data: dict)