mat3ra-esse 2024.4.8.post0__py3-none-any.whl → 2024.4.8.post2__py3-none-any.whl

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

@@ -0,0 +1,69 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/regression/data.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Any, List, Optional, Union
+
+from pydantic import BaseModel
+
+
+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
+    """

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

@@ -0,0 +1,20 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/regression/dataset.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Any, List, Optional
+
+from pydantic import BaseModel
+
+
+class ESSE(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
+    """

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

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

mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py

@@ -0,0 +1,39 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/regression/kernel_ridge/data_per_property.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel
+
+
+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 KernelRidgeRegressionParametersSchema(BaseModel):
+    xFit: List
+    """
+    training data
+    """
+    dualCoefficients: List
+    """
+    dual coefficients
+    """
+    perFeature: List[PerFeaturePropertyUsedForTrainingTheMLMethodModelParametersSchema]
+    """
+    per-feature (property used for training the ML method/model) parameters
+    """

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

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

mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py

@@ -0,0 +1,35 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/regression/linear/data_per_property.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel
+
+
+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
+    """

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

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/regression/per_feature_item.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+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
+    """

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

@@ -0,0 +1,28 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/regression/precision.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel
+
+
+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

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

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/mathematical/regression/precision_per_property.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+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
+    """

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

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

mat3ra/esse/models/methods_directory/physical/ao/__init__.py

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

mat3ra/esse/models/methods_directory/physical/ao/dunning.py

@@ -0,0 +1,103 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/ao/dunning.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):
+    dunning = "dunning"
+
+
+class SlugifiedEntryOrSlug64(Enum):
+    ao = "ao"
+
+
+class SlugifiedEntryOrSlug65(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug66(Enum):
+    qm = "qm"
+
+
+class DunningCorrelationConsistentBasisSetCategorySchema(BaseModel):
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug64]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug65]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug66]] = 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 BasisSlug(Enum):
+    cc_pvdz = "cc-pvdz"
+    cc_pvtz = "cc-pvtz"
+    cc_pvqz = "cc-pvqz"
+
+
+class Parameters(BaseModel):
+    basisSlug: Optional[BasisSlug] = None
+
+
+class UnitMethodAoDunning(BaseModel):
+    categories: DunningCorrelationConsistentBasisSetCategorySchema = Field(
+        ..., title="Dunning correlation-consistent basis set category schema"
+    )
+    """
+    Used to categorize entities such as models and methods
+    """
+    parameters: Optional[Parameters] = 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
+    """
+
+
+class AoBasisDunning(BaseModel):
+    basisSlug: Optional[BasisSlug] = None

mat3ra/esse/models/methods_directory/physical/ao/enum_options.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/ao/enum_options.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Any
+
+from pydantic import RootModel
+
+
+class ESSE(RootModel[Any]):
+    root: Any

mat3ra/esse/models/methods_directory/physical/ao/other.py

@@ -0,0 +1,107 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/ao/other.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):
+    other = "other"
+
+
+class SlugifiedEntryOrSlug186(Enum):
+    ao = "ao"
+
+
+class SlugifiedEntryOrSlug187(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug188(Enum):
+    qm = "qm"
+
+
+class OtherNeitherPopleNorDunningBasisSetCategorySchema(BaseModel):
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug186]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug187]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug188]] = 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 BasisSlug(Enum):
+    sto_3g = "sto-3g"
+    sto_4g = "sto-4g"
+    sto_6g = "sto-6g"
+    def2_svp = "def2-svp"
+    def2_tzvp = "def2-tzvp"
+    def2_qzvp = "def2-qzvp"
+    cbs_qb3 = "cbs-qb3"
+
+
+class Parameters(BaseModel):
+    basisSlug: Optional[BasisSlug] = None
+
+
+class UnitMethodAoOther(BaseModel):
+    categories: OtherNeitherPopleNorDunningBasisSetCategorySchema = Field(
+        ..., title="Other (neither Pople nor Dunning) basis set category schema"
+    )
+    """
+    Used to categorize entities such as models and methods
+    """
+    parameters: Optional[Parameters] = 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
+    """
+
+
+class AoBasisOther(BaseModel):
+    basisSlug: Optional[BasisSlug] = None

mat3ra/esse/models/methods_directory/physical/ao/pople.py

@@ -0,0 +1,101 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/ao/pople.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):
+    pople = "pople"
+
+
+class SlugifiedEntryOrSlug201(Enum):
+    ao = "ao"
+
+
+class SlugifiedEntryOrSlug202(Enum):
+    wf = "wf"
+
+
+class SlugifiedEntryOrSlug203(Enum):
+    qm = "qm"
+
+
+class PopleBasisSetCategorySchema(BaseModel):
+    subtype: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    type: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug201]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier2: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug202]] = Field(None, title="slugified entry or slug")
+    """
+    contains either object with slugified entry or slug only as a string
+    """
+    tier1: Optional[Union[SlugifiedEntry, SlugifiedEntryOrSlug203]] = 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 BasisSlug(Enum):
+    field_3_21G = "3-21G"
+    field_6_31G = "6-31G"
+    field_6_311G = "6-311G"
+
+
+class Parameters(BaseModel):
+    basisSlug: Optional[BasisSlug] = None
+
+
+class UnitMethodAoPople(BaseModel):
+    categories: PopleBasisSetCategorySchema = Field(..., title="Pople basis set category schema")
+    """
+    Used to categorize entities such as models and methods
+    """
+    parameters: Optional[Parameters] = 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
+    """
+
+
+class AoBasisPople(BaseModel):
+    basisSlug: Optional[BasisSlug] = None