mat3ra-esse 2024.4.8.post1__py3-none-any.whl → 2024.4.8.post3__py3-none-any.whl

mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py

@@ -0,0 +1,63 @@
+# generated by datamodel-codegen:
+#   filename:  methods_category/physical/qm/wf/smearing.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    smearing = "smearing"
+
+
+class SlugifiedEntryOrSlug247(Enum):
+    gaussian = "gaussian"
+    marzari_vanderbilt = "marzari-vanderbilt"
+    methfessel_paxton = "methfessel-paxton"
+    fermi_dirac = "fermi-dirac"
+
+
+class SlugifiedEntryOrSlug248(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug249(Enum):
+    qm = "qm"
+
+
+class SmearingMethodsCategorySchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug247]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug248]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug249]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """

mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py

@@ -0,0 +1,62 @@
+# generated by datamodel-codegen:
+#   filename:  methods_category/physical/qm/wf/tetrahedron.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    tetrahedron = "tetrahedron"
+
+
+class SlugifiedEntryOrSlug265(Enum):
+    linear = "linear"
+    optimized = "optimized"
+    bloechl = "bloechl"
+
+
+class SlugifiedEntryOrSlug266(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug267(Enum):
+    qm = "qm"
+
+
+class TetrahedronMethodForBrillouinZoneIntegrationCategorySchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug265]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug266]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug267]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """

mat3ra/esse/models/methods_directory/legacy/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5

mat3ra/esse/models/methods_directory/legacy/localorbital.py

@@ -0,0 +1,37 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/legacy/localorbital.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, Optional
+
+from pydantic import BaseModel
+
+
+class Type(Enum):
+    localorbital = "localorbital"
+
+
+class Subtype(Enum):
+    pople = "pople"
+
+
+class LegacyMethodLocalorbital(BaseModel):
+    type: Type
+    """
+    general type of this method, eg. `pseudopotential`
+    """
+    subtype: Subtype
+    """
+    general subtype of this method, eg. `ultra-soft`
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    data: Optional[Dict[str, Any]] = None
+    """
+    additional data specific to method, eg. array of pseudopotentials
+    """

mat3ra/esse/models/methods_directory/legacy/pseudopotential.py

@@ -0,0 +1,40 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/legacy/pseudopotential.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, Optional
+
+from pydantic import BaseModel
+
+
+class Type(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class Subtype(Enum):
+    paw = "paw"
+    nc = "nc"
+    us = "us"
+    any = "any"
+
+
+class LegacyMethodPseudopotential(BaseModel):
+    type: Type
+    """
+    general type of this method, eg. `pseudopotential`
+    """
+    subtype: Subtype
+    """
+    general subtype of this method, eg. `ultra-soft`
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    data: Optional[Dict[str, Any]] = None
+    """
+    additional data specific to method, eg. array of pseudopotentials
+    """

mat3ra/esse/models/methods_directory/legacy/regression.py

@@ -0,0 +1,118 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/legacy/regression.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Type(Enum):
+    linear = "linear"
+    kernel_ridge = "kernel_ridge"
+
+
+class Subtype(Enum):
+    least_squares = "least_squares"
+    ridge = "ridge"
+
+
+class RegressionPrecisionPerPropertySchema(BaseModel):
+    name: Optional[str] = None
+    """
+    property name in 'flattened' format
+    """
+    trainingError: float
+    """
+    training error of the estimator
+    """
+    score: Optional[float] = None
+    """
+    prediction score of the estimator. Eg: r2_score
+    """
+
+
+class RegressionPrecision(BaseModel):
+    perProperty: Optional[List[RegressionPrecisionPerPropertySchema]] = None
+
+
+class PerFeaturePropertyUsedForTrainingTheMLMethodModelParametersSchema(BaseModel):
+    coefficient: Optional[float] = None
+    """
+    coefficient in linear regression
+    """
+    name: str
+    """
+    feature name
+    """
+    importance: Optional[float] = None
+    """
+    pvalue: https://en.wikipedia.org/wiki/P-value
+    """
+
+
+class LinearRegressionParametersSchema(BaseModel):
+    intercept: float
+    """
+    intercept (shift) from the linear or non-linear fit of data points
+    """
+    perFeature: List[PerFeaturePropertyUsedForTrainingTheMLMethodModelParametersSchema]
+    """
+    per-feature (property used for training the ML method/model) parameters
+    """
+
+
+class KernelRidgeRegressionParametersSchema(BaseModel):
+    xFit: List
+    """
+    training data
+    """
+    dualCoefficients: List
+    """
+    dual coefficients
+    """
+    perFeature: List[PerFeaturePropertyUsedForTrainingTheMLMethodModelParametersSchema]
+    """
+    per-feature (property used for training the ML method/model) parameters
+    """
+
+
+class DataSet(BaseModel):
+    exabyteIds: List[str]
+    """
+    array of exabyteIds for materials in dataset
+    """
+    extra: Optional[Any] = None
+    """
+    holder for any extra information, eg. coming from user-uploaded CSV file
+    """
+
+
+class RegressionData(BaseModel):
+    perProperty: Optional[List[Union[LinearRegressionParametersSchema, KernelRidgeRegressionParametersSchema]]] = None
+    dataSet: Optional[DataSet] = None
+    """
+    dataset for ml
+    """
+
+
+class LegacyMethodRegression(BaseModel):
+    type: Type
+    """
+    general type of this method, eg. `pseudopotential`
+    """
+    subtype: Subtype
+    """
+    general subtype of this method, eg. `ultra-soft`
+    """
+    precision: RegressionPrecision = Field(..., title="regression precision")
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    data: RegressionData = Field(..., title="regression data")
+    """
+    additional data specific to method, eg. array of pseudopotentials
+    """

mat3ra/esse/models/methods_directory/legacy/unknown.py

@@ -0,0 +1,37 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/legacy/unknown.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, Optional
+
+from pydantic import BaseModel
+
+
+class Type(Enum):
+    unknown = "unknown"
+
+
+class Subtype(Enum):
+    unknown = "unknown"
+
+
+class LegacyMethodUnknown(BaseModel):
+    type: Type
+    """
+    general type of this method, eg. `pseudopotential`
+    """
+    subtype: Subtype
+    """
+    general subtype of this method, eg. `ultra-soft`
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    data: Optional[Dict[str, Any]] = None
+    """
+    additional data specific to method, eg. array of pseudopotentials
+    """

mat3ra/esse/models/methods_directory/mathematical/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5

mat3ra/esse/models/methods_directory/mathematical/cg.py

@@ -0,0 +1,87 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/cg.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    cg = "cg"
+
+
+class SlugifiedEntryOrSlug22(Enum):
+    ordern = "ordern"
+
+
+class SlugifiedEntryOrSlug23(Enum):
+    diff = "diff"
+
+
+class SlugifiedEntryOrSlug24(Enum):
+    opt = "opt"
+
+
+class ConjugateGradientMethodSchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug22]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug23]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug24]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+
+
+class UnitMethodConjugateGradient(BaseModel):
+    categories: ConjugateGradientMethodSchema = Field(..., title="Conjugate gradient method schema")
+    """
+    Used to categorize entities such as models and methods
+    """
+    parameters: Optional[Dict[str, Any]] = None
+    """
+    Instructive parameters defining the method
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    name: Optional[str] = None
+    """
+    entity name
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+    tags: Optional[List[str]] = None
+    """
+    entity tags
+    """

mat3ra/esse/models/methods_directory/mathematical/davidson.py

@@ -0,0 +1,83 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/davidson.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    davidson = "davidson"
+
+
+class SlugifiedEntryOrSlug30(Enum):
+    diag = "diag"
+
+
+class SlugifiedEntryOrSlug31(Enum):
+    linalg = "linalg"
+
+
+class DavidsonDiagonalizationMethodSchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug30]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug31]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+
+
+class UnitMethodDavidsonSchema(BaseModel):
+    categories: DavidsonDiagonalizationMethodSchema = Field(..., title="Davidson diagonalization method schema")
+    """
+    Used to categorize entities such as models and methods
+    """
+    parameters: Optional[Dict[str, Any]] = None
+    """
+    Instructive parameters defining the method
+    """
+    precision: Optional[Dict[str, Any]] = None
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    name: Optional[str] = None
+    """
+    entity name
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+    tags: Optional[List[str]] = None
+    """
+    entity tags
+    """

mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py

@@ -0,0 +1,161 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/regression.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class SlugifiedEntry(BaseModel):
+    name: str
+    """
+    descriptive human-readable name of entry
+    """
+    slug: str
+    """
+    machine-readable identifier
+    """
+
+
+class SlugifiedEntryOrSlug(Enum):
+    linear = "linear"
+    kernel_ridge = "kernel_ridge"
+
+
+class SlugifiedEntryOrSlug234(Enum):
+    least_squares = "least_squares"
+    ridge = "ridge"
+
+
+class LinearMethodsCategorySchema(BaseModel):
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug234]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier3: Optional[Union[SlugifiedEntry, str]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+
+
+class RegressionPrecisionPerPropertySchema(BaseModel):
+    name: Optional[str] = None
+    """
+    property name in 'flattened' format
+    """
+    trainingError: float
+    """
+    training error of the estimator
+    """
+    score: Optional[float] = None
+    """
+    prediction score of the estimator. Eg: r2_score
+    """
+
+
+class RegressionPrecision(BaseModel):
+    perProperty: Optional[List[RegressionPrecisionPerPropertySchema]] = None
+
+
+class PerFeaturePropertyUsedForTrainingTheMLMethodModelParametersSchema(BaseModel):
+    coefficient: Optional[float] = None
+    """
+    coefficient in linear regression
+    """
+    name: str
+    """
+    feature name
+    """
+    importance: Optional[float] = None
+    """
+    pvalue: https://en.wikipedia.org/wiki/P-value
+    """
+
+
+class LinearRegressionParametersSchema(BaseModel):
+    intercept: float
+    """
+    intercept (shift) from the linear or non-linear fit of data points
+    """
+    perFeature: List[PerFeaturePropertyUsedForTrainingTheMLMethodModelParametersSchema]
+    """
+    per-feature (property used for training the ML method/model) parameters
+    """
+
+
+class KernelRidgeRegressionParametersSchema(BaseModel):
+    xFit: List
+    """
+    training data
+    """
+    dualCoefficients: List
+    """
+    dual coefficients
+    """
+    perFeature: List[PerFeaturePropertyUsedForTrainingTheMLMethodModelParametersSchema]
+    """
+    per-feature (property used for training the ML method/model) parameters
+    """
+
+
+class DataSet(BaseModel):
+    exabyteIds: List[str]
+    """
+    array of exabyteIds for materials in dataset
+    """
+    extra: Optional[Any] = None
+    """
+    holder for any extra information, eg. coming from user-uploaded CSV file
+    """
+
+
+class RegressionData(BaseModel):
+    perProperty: Optional[List[Union[LinearRegressionParametersSchema, KernelRidgeRegressionParametersSchema]]] = None
+    dataSet: Optional[DataSet] = None
+    """
+    dataset for ml
+    """
+
+
+class UnitMethodRegression(BaseModel):
+    categories: LinearMethodsCategorySchema = Field(..., title="linear methods category schema")
+    """
+    Used to categorize entities such as models and methods
+    """
+    precision: RegressionPrecision = Field(..., title="regression precision")
+    """
+    Object showing the actual possible precision based on theory and implementation
+    """
+    data: RegressionData = Field(..., title="regression data")
+    parameters: Optional[Dict[str, Any]] = None
+    """
+    Instructive parameters defining the method
+    """
+    name: Optional[str] = None
+    """
+    entity name
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+    tags: Optional[List[str]] = None
+    """
+    entity tags
+    """