@mat3ra/esse 2024.4.8-0 → 2024.4.8-2

package/dist/py/methods_category/physical/qm/wf/smearing.py

@@ -1,63 +0,0 @@
-# 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
-    """

package/dist/py/methods_category/physical/qm/wf/tetrahedron.py

@@ -1,62 +0,0 @@
-# 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
-    """

package/dist/py/methods_directory/legacy/__init__.py

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

package/dist/py/methods_directory/legacy/localorbital.py

@@ -1,37 +0,0 @@
-# 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
-    """

package/dist/py/methods_directory/legacy/pseudopotential.py

@@ -1,40 +0,0 @@
-# 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
-    """

package/dist/py/methods_directory/legacy/regression.py

@@ -1,118 +0,0 @@
-# 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
-    """

package/dist/py/methods_directory/legacy/unknown.py

@@ -1,37 +0,0 @@
-# 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
-    """

package/dist/py/methods_directory/mathematical/__init__.py

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

package/dist/py/methods_directory/mathematical/cg.py

@@ -1,87 +0,0 @@
-# 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
-    """

package/dist/py/methods_directory/mathematical/davidson.py

@@ -1,83 +0,0 @@
-# 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
-    """

package/dist/py/methods_directory/mathematical/regression/__init__.py

@@ -1,161 +0,0 @@
-# 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
-    """