aiida_pseudo.groups.mixins

`aiida_pseudo.groups.mixins`#

Module containing various mixins for Group subclasses.

Submodules#

aiida_pseudo.groups.mixins.cutoffs

Package Contents#

Classes#

RecommendedCutoffMixin

Mixin that adds support of recommended cutoffs to a Group subclass, using its extras.

Attributes#

__all__

class aiida_pseudo.groups.mixins.RecommendedCutoffMixin#

Mixin that adds support of recommended cutoffs to a Group subclass, using its extras.

This class assumes that the cutoffs apply to a plane-wave based code and as such the cutoffs pertain to the wave functions and the charge density. The units have to be in electronvolt.

DEFAULT_UNIT = 'eV'#

_key_cutoffs = '_cutoffs'#

_key_cutoffs_unit = '_cutoffs_unit'#

_key_default_stringency = '_default_stringency'#

static validate_cutoffs(elements: set, cutoffs: dict) → None#

Validate a cutoff dictionary for a given set of elements.

Parameters:

elements – set of elements for which to validate the cutoffs dictionary.
cutoffs –
dictionary with recommended cutoffs. Format: set of recommended cutoffs written as a dictionary that maps each element for which the family contains a pseudopotential to a dictionary that specifies the cutoff_wfc and cutoff_rho keys, corresponding a float value with the recommended cutoff to be used for the wave functions and charge density, respectively. For example:
```
{
    "Ag": {
        "cutoff_wfc": 50.0,
        "cutoff_rho": 200.0
    },
    ...
}
```

Raises:

ValueError – if the set of elements and those defined in the cutoffs do not match exactly, or if the cutoffs dictionary has an invalid format.

static validate_cutoffs_unit(unit: str) → None#

Validate the cutoffs unit.

The unit should be a name that is recognized by the pint library to be a unit of energy.

Raises:: ValueError – if an invalid unit is specified.

validate_stringency(stringency: str | None) → None#

Validate a cutoff stringency.

Check if the stringency is defined for the family. If no stringency input is passed, the method checks if a default stringency has been set.

Parameters:

stringency – the cutoff stringency to validate.

Raises:

ValueError – if stringency is equal to None and the family defines no default stringency.
ValueError – if the family does not define cutoffs for the specified stringency.

_get_cutoffs_dict() → dict#

Return the cutoffs dictionary that maps the stringencies to the recommended cutoffs.

Returns:: the cutoffs extra or an empty dictionary if it has not yet been set.

_get_cutoffs_unit_dict() → dict#

Return the cutoffs units for each of the stringencies.

Returns:: the cutoffs units extra or an empty dictionary if it has not yet been set.

get_default_stringency() → str#

Return the default stringency if defined.

Returns:: the default stringency.
Raises:: ValueError – if default stringency has not been defined.

set_default_stringency(default_stringency: str) → None#

Set the default stringency for the recommended cutoffs.

Parameters:

default_stringency – the default stringency to be used for the recommended cutoffs.

Raises:

ValueError – if the provided default stringency is not in the tuple of available cutoff stringencies for the pseudo family.
ValueError – if the user tries to unset the stringency by providing None as an input.

get_cutoff_stringencies() → tuple#

Return a tuple of the available cutoff stringencies.

Returns:: the tuple of stringencies that are defined for this family.

set_cutoffs(cutoffs: dict, stringency: str, unit: str | None = None) → None#

Set the recommended cutoffs for the pseudos in this family and a specified stringency.

Parameters:

cutoffs –
dictionary with recommended cutoffs. Format: set of recommended cutoffs written as a dictionary that maps each element for which the family contains a pseudopotential to a dictionary that specifies the cutoff_wfc and cutoff_rho keys, corresponding a float value with the recommended cutoff to be used for the wave functions and charge density, respectively. For example:
```
{
    "Ag": {
        "cutoff_wfc": 50.0,
        "cutoff_rho": 200.0
    },
    ...
}
```
stringency – the stringency corresponding to the provided cutoffs.
unit – string definition of a unit of energy as recognized by the UnitRegistry of the pint lib. Defaults to electronvolt.

Raises:

ValueError – if the cutoffs have an invalid format or the unit is not a valid energy unit.

get_cutoffs(stringency: str | None = None) → dict#

Return a set of cutoffs for the given stringency.

Parameters:

stringency – optional stringency for which to retrieve the cutoffs. If not specified, the default stringency of the family is used.

Raises:

ValueError – if no stringency is specified and no default stringency is defined for the family.
ValueError – if the requested stringency is not defined for this family.

delete_cutoffs(stringency: str) → None#

Delete the recommended cutoffs for a specified stringency.

Parameters:: stringency – stringency for which to delete the cutoffs.
Raises:: ValueError – if the requested stringency is not defined for this family.

get_cutoffs_unit(stringency: str | None = None) → str#

Return the cutoffs unit for the specified or family default stringency.

Parameters:

stringency – optional stringency for which to retrieve the unit. If not specified, the default stringency of the family is used.

Returns:

the string representation of the unit of the cutoffs.

Raises:

ValueError – if no stringency is specified and no default stringency is defined for the family.
ValueError – if the requested stringency is not defined for this family.

get_recommended_cutoffs(*, elements=None, structure=None, stringency=None, unit=None)#

Return tuple of recommended wavefunction and density cutoffs for the given elements or StructureData.

Note

at least one and only one of arguments elements or structure should be passed.

Parameters:

elements – single or tuple of elements.
structure – a StructureData node.
stringency – optional stringency if different from the default.
unit – string definition of a unit of energy as recognized by the UnitRegistry of the pint lib.

Returns:

tuple of recommended wavefunction and density cutoff.

Raises:

ValueError – if the requested stringency is not defined for this family.
ValueError – if optional unit specified is invalid.
ValueError – if the family does not have a pseudo for one of the elements (of the structure).

aiida_pseudo.groups.mixins.__all__#

aiida_pseudo.groups.mixins

Contents

aiida_pseudo.groups.mixins#

Submodules#

Package Contents#

Classes#

Attributes#

`aiida_pseudo.groups.mixins`#