mat3ra-esse 2025.4.17.post0__py3-none-any.whl → 2025.4.22.post0__py3-none-any.whl

mat3ra/esse/models/core/abstract/coordinate_3d.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  core/abstract/coordinate_3d.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import Field, RootModel
+
+
+class Coordinate3dSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")

mat3ra/esse/models/core/abstract/kpoint.py

@@ -0,0 +1,16 @@
+# generated by datamodel-codegen:
+#   filename:  core/abstract/kpoint.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import Field, RootModel
+
+
+class KpointSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """

mat3ra/esse/models/core/abstract/matrix_3x3.py

@@ -0,0 +1,17 @@
+# generated by datamodel-codegen:
+#   filename:  core/abstract/matrix_3x3.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import Field, RootModel
+
+
+class ArrayOf3NumberElementsSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., title="array of 3 number elements schema")
+
+
+class Matrix3x3Schema(RootModel[List[ArrayOf3NumberElementsSchema]]):
+    root: List[ArrayOf3NumberElementsSchema] = Field(..., max_length=3, min_length=3, title="matrix 3x3 schema")

mat3ra/esse/models/core/abstract/vector_3d.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  core/abstract/vector_3d.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import Field, RootModel
+
+
+class Vector3dSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")

mat3ra/esse/models/core/abstract/vector_boolean_3d.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  core/abstract/vector_boolean_3d.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import Field, RootModel
+
+
+class ESSE(RootModel[List[bool]]):
+    root: List[bool] = Field(..., title="vector boolean 3d schema")

mat3ra/esse/models/core/primitive/array_of_ids.py

@@ -4,20 +4,20 @@
 
 from __future__ import annotations
 
-from typing import List, Optional
+from typing import List
 
 from pydantic import BaseModel, Field, RootModel
 
 
-class AtomicId(BaseModel):
-    id: Optional[int] = None
+class ObjectWithId(BaseModel):
+    id: int
     """
     integer id of this entry
     """
 
 
-class AtomicIds(RootModel[List[AtomicId]]):
-    root: List[AtomicId] = Field(..., title="atomic ids")
+class ArrayOfIds(RootModel[List[ObjectWithId]]):
+    root: List[ObjectWithId] = Field(..., title="array of ids")
     """
     array of objects containing integer id each
     """

mat3ra/esse/models/core/primitive/object_with_id.py

@@ -0,0 +1,14 @@
+# generated by datamodel-codegen:
+#   filename:  core/primitive/object_with_id.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from pydantic import BaseModel
+
+
+class ObjectWithId(BaseModel):
+    id: int
+    """
+    integer id of this entry
+    """

mat3ra/esse/models/core/primitive/object_with_id_and_value.py

@@ -0,0 +1,20 @@
+# generated by datamodel-codegen:
+#   filename:  core/primitive/object_with_id_and_value.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Any
+
+from pydantic import BaseModel
+
+
+class ObjectWithIdAndValueSchema(BaseModel):
+    value: Any
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """

mat3ra/esse/models/core/reusable/atomic_scalars.py

@@ -13,16 +13,16 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class AtomicScalarsVectorsSchemaItem(BaseModel):
+class ObjectWithId(BaseModel):
     value: Optional[ScalarSchema] = Field(None, title="scalar schema")
-    id: Optional[int] = None
+    id: int
     """
     integer id of this entry
     """
 
 
-class AtomicScalarsVectorsSchema(RootModel[List[AtomicScalarsVectorsSchemaItem]]):
-    root: List[AtomicScalarsVectorsSchemaItem] = Field(..., title="atomic scalars vectors schema")
+class AtomicScalarsVectorsSchema(RootModel[List[ObjectWithId]]):
+    root: List[ObjectWithId] = Field(..., title="atomic scalars vectors schema")
     """
     array of objects containing integer id each
     """

mat3ra/esse/models/core/reusable/atomic_string.py

@@ -0,0 +1,18 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_string.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from pydantic import BaseModel
+
+
+class AtomicStringSchema(BaseModel):
+    value: str
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """

mat3ra/esse/models/core/reusable/atomic_vector.py

@@ -0,0 +1,20 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/atomic_vector.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import List
+
+from pydantic import BaseModel, Field
+
+
+class AtomicVectorSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """

mat3ra/esse/models/core/reusable/atomic_vectors.py

@@ -4,21 +4,21 @@
 
 from __future__ import annotations
 
-from typing import List, Optional, Union
+from typing import List
 
 from pydantic import BaseModel, Field, RootModel
 
 
-class AtomicVectorsSchemaItem(BaseModel):
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
-    id: Optional[int] = None
+class AtomicVectorSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
+    """
+    value of this entry
+    """
+    id: int
     """
     integer id of this entry
     """
 
 
-class AtomicVectorsSchema(RootModel[List[AtomicVectorsSchemaItem]]):
-    root: List[AtomicVectorsSchemaItem] = Field(..., title="atomic vectors schema")
-    """
-    array of objects containing integer id each
-    """
+class AtomicVectorsSchema(RootModel[List[AtomicVectorSchema]]):
+    root: List[AtomicVectorSchema] = Field(..., title="atomic vectors schema")

mat3ra/esse/models/core/reusable/band_gap.py

@@ -26,8 +26,14 @@ class Units(Enum):
 
 
 class BandGapSchema(BaseModel):
-    kpointConduction: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
-    kpointValence: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
+    kpointConduction: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
+    kpointValence: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
     eigenvalueConduction: Optional[float] = None
     """
     eigenvalue at k-point in conduction band

mat3ra/esse/models/core/reusable/energy.py

@@ -20,11 +20,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units23(Enum):
+class Units21(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class EnergySchema(BaseModel):
     name: str
-    units: Union[Units, Units23]
+    units: Union[Units, Units21]
     value: float

mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py

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

mat3ra/esse/models/element.py

@@ -33,20 +33,20 @@ class AtomicRadius(BaseModel):
     value: float
 
 
-class Name24(Enum):
+class Name23(Enum):
     electronegativity = "electronegativity"
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name24] = None
+    name: Optional[Name23] = None
     value: float
 
 
-class Name25(Enum):
+class Name24(Enum):
     ionization_potential = "ionization_potential"
 
 
-class Units21(Enum):
+class Units19(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -57,8 +57,8 @@ class Units21(Enum):
 
 
 class IonizationPotential(BaseModel):
-    name: Optional[Name25] = None
-    units: Optional[Units21] = None
+    name: Optional[Name24] = None
+    units: Optional[Units19] = None
     value: float
 
 

mat3ra/esse/models/material/__init__.py

@@ -10,52 +10,74 @@ from typing import Any, Dict, List, Literal, Optional, Union
 from pydantic import BaseModel, Field, RootModel, confloat, conint
 
 
-class AtomicElements(BaseModel):
-    id: float
+class AtomicElementSchema(BaseModel):
     value: str
-    occurrence: Optional[float] = None
     """
-    Occurrence is for fractional occupations
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
     """
-    oxidationState: Optional[float] = None
 
 
-class AtomicCoordinate(BaseModel):
-    id: Optional[float] = None
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+class AtomicCoordinateSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
 
 
-class Units(Enum):
+class BasisUnitsEnum(Enum):
     crystal = "crystal"
     cartesian = "cartesian"
 
 
-class AtomicLabel(BaseModel):
-    id: Optional[float] = None
-    value: Optional[conint(ge=1, le=9)] = Field(None, title="integer positive single digit")
+class AtomicLabelSchema(BaseModel):
+    value: Union[Union[int, str, float], conint(ge=1, le=9)]
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
 
 
 class BasisSchema(BaseModel):
-    elements: List[AtomicElements]
-    coordinates: List[AtomicCoordinate]
-    units: Optional[Units] = "crystal"
-    labels: Optional[List[AtomicLabel]] = []
+    elements: List[AtomicElementSchema] = Field(..., title="atomic elements schema")
+    """
+    atomic elements schema
+    """
+    coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
+    """
+    atomic coordinates schema
+    """
+    units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
+    labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
+    """
+    atomic labels schema
+    """
 
 
-class Units40(Enum):
+class LatticeVectorsUnitsEnum(Enum):
     angstrom = "angstrom"
     bohr = "bohr"
 
 
-class LatticeExplicitUnit(BaseModel):
+class LatticeVectorsSchema(BaseModel):
+    a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
+    b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
+    c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     alat: Optional[float] = 1
     """
     lattice parameter for fractional coordinates
     """
-    units: Optional[Units40] = "angstrom"
-    a: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-    b: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
-    c: List[float] = Field(..., max_length=3, min_length=3, title="array of 3 number elements schema")
+    units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
 
 
 class LatticeTypeEnum(Enum):
@@ -75,28 +97,22 @@ class LatticeTypeEnum(Enum):
     RHL = "RHL"
 
 
-class Length(Enum):
+class LatticeUnitsLengthEnum(Enum):
     angstrom = "angstrom"
     bohr = "bohr"
 
 
-class Angle(Enum):
+class LatticeUnitsAngleEnum(Enum):
     degree = "degree"
     radian = "radian"
 
 
 class LatticeUnitsSchema(BaseModel):
-    length: Optional[Length] = "angstrom"
-    angle: Optional[Angle] = "degree"
+    length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
+    angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
 
 class LatticeSchema(BaseModel):
-    vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit")
-    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema] = Field(
-        default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
-        title="Lattice units schema",
-    )
     a: float
     """
     length of the first lattice vector
@@ -121,46 +137,52 @@ class LatticeSchema(BaseModel):
     """
     angle between first and third lattice vector
     """
+    vectors: Optional[LatticeVectorsSchema] = Field(None, title="lattice vectors schema")
+    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
+    units: Optional[LatticeUnitsSchema] = Field(
+        default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
+        title="Lattice units schema",
+    )
 
 
 class Name(Enum):
     volume = "volume"
 
 
-class Units41(Enum):
+class Units(Enum):
     angstrom_3 = "angstrom^3"
 
 
 class VolumeSchema(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units41] = None
+    units: Optional[Units] = None
     value: float
 
 
-class Name46(Enum):
+class Name45(Enum):
     density = "density"
 
 
-class Units42(Enum):
+class Units36(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units42] = None
+    units: Optional[Units36] = None
     value: float
 
 
-class Units43(Enum):
+class Units37(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units43] = None
+    units: Optional[Units37] = None
     value: float
 
 
-class Name47(Enum):
+class Name46(Enum):
     symmetry = "symmetry"
 
 
@@ -180,7 +202,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name48(Enum):
+class Name47(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -193,7 +215,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name49(Enum):
+class Name48(Enum):
     p_norm = "p-norm"
 
 
@@ -206,7 +228,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name50(Enum):
+class Name49(Enum):
     inchi = "inchi"
 
 
@@ -215,7 +237,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name51(Enum):
+class Name50(Enum):
     inchi_key = "inchi_key"
 
 
@@ -294,7 +316,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name52(Enum):
+class Name51(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -307,7 +329,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name52
+    name: Name51
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

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

@@ -0,0 +1,129 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/psp/file.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional
+
+from pydantic import BaseModel, ConfigDict, Field, confloat, conint, constr
+
+from ..Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e import (
+    g,
+)
+
+
+class Slug(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class Type(Enum):
+    us = "us"
+    nc = "nc"
+    nc_fr = "nc-fr"
+    paw = "paw"
+    coulomb = "coulomb"
+
+
+class ExchangeCorrelation(BaseModel):
+    approximation: Optional[str] = None
+    """
+    DFT approximation
+    """
+    functional: Optional[str] = None
+    """
+    Exchange correlation functional
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+
+
+class AtomicOrbitalSchema(BaseModel):
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalIndex: Optional[conint(ge=1)] = None
+    principalNumber: Optional[conint(ge=1, le=7)] = None
+    angularMomentum: Optional[conint(ge=0, le=3)] = None
+    occupation: Optional[confloat(ge=0.0, le=14.0)] = None
+    """
+    Shell occupation
+    """
+
+
+class Name(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class Cutoffs(BaseModel):
+    model_config = ConfigDict(
+        extra="forbid",
+    )
+    wavefunction: Optional[List[g.FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs]] = None
+    """
+    Energy cutoff values for wavefunction plane wave expansion.
+    """
+    density: Optional[List[g.FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs]] = None
+    """
+    Energy cutoff values for charge density plane wave expansion.
+    """
+
+
+class FileDataItem(BaseModel):
+    element: str
+    """
+    chemical element
+    """
+    hash: Optional[str] = None
+    """
+    MD5 hash of the pseudopotential file
+    """
+    type: Type
+    source: str
+    """
+    explains where this came from
+    """
+    version: Optional[str] = None
+    """
+    explains the version of where this came from
+    """
+    exchangeCorrelation: ExchangeCorrelation
+    valenceConfiguration: Optional[List[AtomicOrbitalSchema]] = None
+    """
+    contains pseudo orbital information, including orbital names and occupations
+    """
+    path: str
+    """
+    location of the pseudopotential file on filesystem
+    """
+    apps: List[str]
+    """
+    The names of the simulation engines that can use this pseudopotential, e.g. espresso
+    """
+    filename: Optional[str] = None
+    """
+    filename of pseudopotential file on filesystem
+    """
+    name: Optional[Name] = None
+    """
+    name of the data category
+    """
+    cutoffs: Optional[Cutoffs] = None
+    """
+    Suggested cutoff values for wave function and charge density.
+    """
+
+
+class Source(BaseModel):
+    info: Optional[Dict[str, Any]] = None
+    type: Optional[str] = None
+
+
+class PseudopotentialFile(BaseModel):
+    slug: Optional[Slug] = None
+    data: Optional[FileDataItem] = Field(None, title="File data item")
+    source: Optional[Source] = None
+    """
+    TODO: remove in the future
+    """