dftfit.schema package

Submodules

dftfit.schema.base module

class dftfit.schema.base.BaseSchema(strict=True, **kwargs)

Bases: marshmallow.schema.Schema

check_unknown_fields(data, original_data)

opts = <marshmallow.schema.SchemaOpts object>

dftfit.schema.configuration module

class dftfit.schema.configuration.ConfigurationSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.configuration.KeyValueField(default=<marshmallow.missing>, attribute=None, load_from=None, dump_to=None, error=None, validate=None, required=False, allow_none=None, load_only=False, dump_only=False, missing=<marshmallow.missing>, error_messages=None, **metadata)

Bases: marshmallow.fields.Field

class dftfit.schema.configuration.MetadataSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

dftfit.schema.fields module

class dftfit.schema.fields.PolyField(serialization_schema_selector=None, deserialization_schema_selector=None, many=False, **metadata)

Bases: marshmallow.fields.Field

A field that (de)serializes to one of many types. Passed in functions are called to disambiguate what schema to use for the (de)serialization Intended to assist in working with fields that can contain any subclass of a base type

dftfit.schema.potential module

class dftfit.schema.potential.ConstraintSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.potential.FloatParameterField(default=<marshmallow.missing>, attribute=None, load_from=None, dump_to=None, error=None, validate=None, required=False, allow_none=None, load_only=False, dump_only=False, missing=<marshmallow.missing>, error_messages=None, **metadata)

Bases: marshmallow.fields.Field

class dftfit.schema.potential.KspaceSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

KSPACE_TYPES = {'ewald', 'pppm'}

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.potential.PairPotentialSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

PAIR_POTENTIALS = {'beck', 'buckingham', 'comb', 'comb-3', 'gao-weber', 'harmonic', 'lennard-jones', 'python-function', 'stillinger-weber', 'tersoff', 'tersoff-2', 'vashishta', 'vashishta-mixing', 'zbl'}

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.potential.ParameterSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.potential.ParametersSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.potential.PotentialSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.potential.PotentialSpecSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

dftfit.schema.training module

class dftfit.schema.training.BulkModulusTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.DisplacementEnergiesTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.ElasticConstantTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

as_numpy_array(data)

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.GroundStateTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.LatticeConstantTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

as_numpy_array(data)

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.MTKSelectorSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.MTKTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.MeltingPointEnergiesTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.PointDefectsTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.ShearModulusTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.SiestaSelectorSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

validate_schema = functools.partial(<function tag_processor>, 'validates', pass_many=False, field_name=<function SiestaSelectorSchema.validate_schema>)

class dftfit.schema.training.SiestaTrainingSetSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

class dftfit.schema.training.TrainingSchema(strict=True, **kwargs)

Bases: dftfit.schema.base.BaseSchema

opts = <marshmallow.schema.SchemaOpts object>

dftfit.schema.training.trainging_property_schema_deserialization_disambiguation(object_dict, data)

dftfit.schema.training.training_property_schema_serialization_disambiguation(base_object, obj)

Module contents