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

mat3ra/esse/models/properties_directory/structural/lattice/__init__.py

@@ -0,0 +1,102 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    lattice = "lattice"
+
+
+class Units(Enum):
+    km = "km"
+    m = "m"
+    pm = "pm"
+    nm = "nm"
+    angstrom = "angstrom"
+    a_u_ = "a.u."
+    bohr = "bohr"
+    fractional = "fractional"
+    crystal = "crystal"
+    cartesian = "cartesian"
+    alat = "alat"
+
+
+class LatticeExplicitUnit(BaseModel):
+    alat: Optional[float] = 1
+    """
+    lattice parameter for fractional coordinates
+    """
+    units: Optional[Units] = None
+    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")
+
+
+class LatticeTypeSchema(Enum):
+    CUB = "CUB"
+    BCC = "BCC"
+    FCC = "FCC"
+    TET = "TET"
+    MCL = "MCL"
+    ORC = "ORC"
+    ORCC = "ORCC"
+    ORCF = "ORCF"
+    ORCI = "ORCI"
+    HEX = "HEX"
+    BCT = "BCT"
+    TRI = "TRI"
+    MCLC = "MCLC"
+    RHL = "RHL"
+
+
+class Length(Enum):
+    angstrom = "angstrom"
+    bohr = "bohr"
+
+
+class Angle(Enum):
+    degree = "degree"
+    radian = "radian"
+
+
+class Units36(BaseModel):
+    length: Optional[Length] = None
+    angle: Optional[Angle] = None
+
+
+class LatticeSchema(BaseModel):
+    name: Optional[Name] = None
+    vectors: Optional[LatticeExplicitUnit] = Field(None, title="lattice explicit unit")
+    type: LatticeTypeSchema = Field(..., title="lattice type schema")
+    units: Optional[Units36] = None
+    a: float
+    """
+    length of the first lattice vector
+    """
+    b: float
+    """
+    length of the second lattice vector
+    """
+    c: float
+    """
+    length of the third lattice vector
+    """
+    alpha: float
+    """
+    angle between first and second lattice vector
+    """
+    beta: float
+    """
+    angle between second and third lattice vector
+    """
+    gamma: float
+    """
+    angle between first and third lattice vector
+    """

mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py

@@ -0,0 +1,71 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice/lattice_bravais.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel, Field
+
+
+class LatticeTypeSchema(Enum):
+    CUB = "CUB"
+    BCC = "BCC"
+    FCC = "FCC"
+    TET = "TET"
+    MCL = "MCL"
+    ORC = "ORC"
+    ORCC = "ORCC"
+    ORCF = "ORCF"
+    ORCI = "ORCI"
+    HEX = "HEX"
+    BCT = "BCT"
+    TRI = "TRI"
+    MCLC = "MCLC"
+    RHL = "RHL"
+
+
+class Length(Enum):
+    angstrom = "angstrom"
+    bohr = "bohr"
+
+
+class Angle(Enum):
+    degree = "degree"
+    radian = "radian"
+
+
+class Units(BaseModel):
+    length: Optional[Length] = None
+    angle: Optional[Angle] = None
+
+
+class LatticeImplicitSchema(BaseModel):
+    type: LatticeTypeSchema = Field(..., title="lattice type schema")
+    units: Optional[Units] = None
+    a: float
+    """
+    length of the first lattice vector
+    """
+    b: float
+    """
+    length of the second lattice vector
+    """
+    c: float
+    """
+    length of the third lattice vector
+    """
+    alpha: float
+    """
+    angle between first and second lattice vector
+    """
+    beta: float
+    """
+    angle between second and third lattice vector
+    """
+    gamma: float
+    """
+    angle between first and third lattice vector
+    """

mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py

@@ -0,0 +1,35 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice/lattice_vectors.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Units(Enum):
+    km = "km"
+    m = "m"
+    pm = "pm"
+    nm = "nm"
+    angstrom = "angstrom"
+    a_u_ = "a.u."
+    bohr = "bohr"
+    fractional = "fractional"
+    crystal = "crystal"
+    cartesian = "cartesian"
+    alat = "alat"
+
+
+class LatticeExplicitUnit(BaseModel):
+    alat: Optional[float] = 1
+    """
+    lattice parameter for fractional coordinates
+    """
+    units: Optional[Units] = None
+    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")

mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice/type_enum.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class LatticeTypeSchema(Enum):
+    CUB = "CUB"
+    BCC = "BCC"
+    FCC = "FCC"
+    TET = "TET"
+    MCL = "MCL"
+    ORC = "ORC"
+    ORCC = "ORCC"
+    ORCF = "ORCF"
+    ORCI = "ORCI"
+    HEX = "HEX"
+    BCT = "BCT"
+    TRI = "TRI"
+    MCLC = "MCLC"
+    RHL = "RHL"

mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/lattice/type_extended_enum.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class LatticeTypeExtendedSchema(Enum):
+    BCC = "BCC"
+    BCT_1 = "BCT-1"
+    BCT_2 = "BCT-2"
+    CUB = "CUB"
+    FCC = "FCC"
+    HEX = "HEX"
+    MCL = "MCL"
+    MCLC_1 = "MCLC-1"
+    MCLC_2 = "MCLC-2"
+    MCLC_3 = "MCLC-3"
+    MCLC_4 = "MCLC-4"
+    MCLC_5 = "MCLC-5"
+    ORC = "ORC"
+    ORCC = "ORCC"
+    ORCF_1 = "ORCF-1"
+    ORCF_2 = "ORCF-2"
+    ORCF_3 = "ORCF-3"
+    ORCI = "ORCI"
+    RHL_1 = "RHL-1"
+    RHL_2 = "RHL-2"
+    TET = "TET"
+    TRI_1a = "TRI_1a"
+    TRI_2a = "TRI_2a"
+    TRI_1b = "TRI_1b"

mat3ra/esse/models/properties_directory/structural/magnetic_moments.py

@@ -0,0 +1,35 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/magnetic_moments.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    magnetic_moments = "magnetic_moments"
+
+
+class AtomicVectorsSchemaItem(BaseModel):
+    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class Units(Enum):
+    uB = "uB"
+
+
+class MagneticMoments(BaseModel):
+    name: Optional[Name] = None
+    values: Optional[List[AtomicVectorsSchemaItem]] = Field(None, title="atomic vectors schema")
+    """
+    array of objects containing integer id each
+    """
+    units: Optional[Units] = None

mat3ra/esse/models/properties_directory/structural/molecular_pattern.py

@@ -0,0 +1,70 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/molecular_pattern.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional, Union
+
+from pydantic import BaseModel, Field, RootModel
+
+
+class Name(Enum):
+    functional_group = "functional_group"
+
+
+class AtomicId(BaseModel):
+    isConnector: Optional[bool] = None
+    """
+    whether atom connects to atoms outside of functional group.
+    """
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class FunctionalGroupPatternSchema(BaseModel):
+    name: Optional[Name] = None
+    atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
+    """
+    array of objects containing integer id each
+    """
+    SMARTS: Optional[str] = None
+    """
+    SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification
+    """
+
+
+class Name139(Enum):
+    ring = "ring"
+
+
+class RingPatternSchema(BaseModel):
+    name: Optional[Name139] = None
+    atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
+    """
+    array of objects containing integer id each
+    """
+    isAromatic: Optional[bool] = None
+
+
+class Name140(Enum):
+    special_bond = "special_bond"
+
+
+class SpecialBondPatternSchema(BaseModel):
+    name: Optional[Name140] = None
+    atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
+    """
+    array of objects containing integer id each
+    """
+
+
+class MolecularPatternSchema(
+    RootModel[List[Union[FunctionalGroupPatternSchema, RingPatternSchema, SpecialBondPatternSchema]]]
+):
+    root: List[Union[FunctionalGroupPatternSchema, RingPatternSchema, SpecialBondPatternSchema]] = Field(
+        ..., title="molecular pattern schema"
+    )

mat3ra/esse/models/properties_directory/structural/p_norm.py

@@ -0,0 +1,23 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/p_norm.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    p_norm = "p-norm"
+
+
+class PNorm(BaseModel):
+    name: Optional[Name] = None
+    degree: Optional[int] = None
+    """
+    degree of the dimensionality of the norm
+    """
+    value: float

mat3ra/esse/models/properties_directory/structural/patterns/__init__.py

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

mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py

@@ -0,0 +1,37 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/patterns/functional_group.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    functional_group = "functional_group"
+
+
+class AtomicId(BaseModel):
+    isConnector: Optional[bool] = None
+    """
+    whether atom connects to atoms outside of functional group.
+    """
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class FunctionalGroupPatternSchema(BaseModel):
+    name: Optional[Name] = None
+    atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
+    """
+    array of objects containing integer id each
+    """
+    SMARTS: Optional[str] = None
+    """
+    SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification
+    """

mat3ra/esse/models/properties_directory/structural/patterns/ring.py

@@ -0,0 +1,34 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/patterns/ring.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    ring = "ring"
+
+
+class AtomicId(BaseModel):
+    isConnector: Optional[bool] = None
+    """
+    whether atom connects to atoms outside of functional group.
+    """
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class RingPatternSchema(BaseModel):
+    name: Optional[Name] = None
+    atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
+    """
+    array of objects containing integer id each
+    """
+    isAromatic: Optional[bool] = None

mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py

@@ -0,0 +1,33 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/patterns/special_bond.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, Field
+
+
+class Name(Enum):
+    special_bond = "special_bond"
+
+
+class AtomicId(BaseModel):
+    isConnector: Optional[bool] = None
+    """
+    whether atom connects to atoms outside of functional group.
+    """
+    id: Optional[int] = None
+    """
+    integer id of this entry
+    """
+
+
+class SpecialBondPatternSchema(BaseModel):
+    name: Optional[Name] = None
+    atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
+    """
+    array of objects containing integer id each
+    """

mat3ra/esse/models/properties_directory/structural/symmetry.py

@@ -0,0 +1,39 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/symmetry.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel, Field
+
+
+class Units(Enum):
+    angstrom = "angstrom"
+
+
+class ScalarSchema(BaseModel):
+    units: Optional[Units] = None
+    value: float
+
+
+class Name(Enum):
+    symmetry = "symmetry"
+
+
+class SymmetrySchema(BaseModel):
+    pointGroupSymbol: Optional[str] = None
+    """
+    point group symbol in Schoenflies notation
+    """
+    spaceGroupSymbol: Optional[str] = None
+    """
+    space group symbol in Hermann–Mauguin notation
+    """
+    tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema")
+    """
+    tolerance used for symmetry calculation
+    """
+    name: Optional[Name] = None

mat3ra/esse/models/properties_directory/structural/volume.py

@@ -0,0 +1,24 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/structural/volume.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    volume = "volume"
+
+
+class Units(Enum):
+    angstrom_3 = "angstrom^3"
+
+
+class VolumeSchema(BaseModel):
+    name: Optional[Name] = None
+    units: Optional[Units] = None
+    value: float

mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py

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

mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py

@@ -0,0 +1,26 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/workflow/convergence/electronic.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    convergence_electronic = "convergence_electronic"
+
+
+class Units(Enum):
+    eV = "eV"
+    rydberg = "rydberg"
+    hartree = "hartree"
+
+
+class ElectronicSelfConsistencyConvergenceSchema(BaseModel):
+    name: Optional[Name] = None
+    units: Optional[Units] = None
+    data: List[List[float]]

mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py

@@ -0,0 +1,63 @@
+# generated by datamodel-codegen:
+#   filename:  properties_directory/workflow/convergence/ionic.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import Any, Dict, List, Optional
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    convergence_ionic = "convergence_ionic"
+
+
+class Units(Enum):
+    eV = "eV"
+
+
+class Units31(Enum):
+    eV = "eV"
+    rydberg = "rydberg"
+    hartree = "hartree"
+
+
+class Electronic(BaseModel):
+    units: Optional[Units31] = None
+    """
+    units for force tolerance
+    """
+    data: Optional[List[float]] = None
+
+
+class Datum(BaseModel):
+    energy: Optional[float] = None
+    """
+    converged electronic energy for this structure (last in `electronic`)
+    """
+    structure: Optional[Dict[str, Any]] = None
+    """
+    TODO: structural information at each step to be here
+    """
+    electronic: Optional[Electronic] = None
+    """
+    data about electronic at this ionic step
+    """
+
+
+class IonicConvergenceSchema(BaseModel):
+    name: Optional[Name] = None
+    tolerance: Optional[Any] = None
+    """
+    for ionic convergence tolerance shows force tolerance
+    """
+    units: Optional[Units] = None
+    """
+    units for force tolerance
+    """
+    data: List[Datum]
+    """
+    energetic and structural information
+    """