@mat3ra/esse 2024.4.8-1 → 2024.4.8-2

package/dist/py/properties_directory/structural/lattice/__init__.py

@@ -1,102 +0,0 @@
-# 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
-    """

package/dist/py/properties_directory/structural/lattice/lattice_bravais.py

@@ -1,71 +0,0 @@
-# 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
-    """

package/dist/py/properties_directory/structural/lattice/lattice_vectors.py

@@ -1,35 +0,0 @@
-# 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")

package/dist/py/properties_directory/structural/lattice/type_enum.py

@@ -1,24 +0,0 @@
-# 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"

package/dist/py/properties_directory/structural/lattice/type_extended_enum.py

@@ -1,34 +0,0 @@
-# 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"

package/dist/py/properties_directory/structural/magnetic_moments.py

@@ -1,35 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/molecular_pattern.py

@@ -1,70 +0,0 @@
-# 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"
-    )

package/dist/py/properties_directory/structural/p_norm.py

@@ -1,23 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/patterns/__init__.py

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

package/dist/py/properties_directory/structural/patterns/functional_group.py

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

package/dist/py/properties_directory/structural/patterns/ring.py

@@ -1,34 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/patterns/special_bond.py

@@ -1,33 +0,0 @@
-# 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
-    """

package/dist/py/properties_directory/structural/symmetry.py

@@ -1,39 +0,0 @@
-# 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

package/dist/py/properties_directory/structural/volume.py

@@ -1,24 +0,0 @@
-# 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

package/dist/py/properties_directory/workflow/convergence/__init__.py

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

package/dist/py/properties_directory/workflow/convergence/electronic.py

@@ -1,26 +0,0 @@
-# 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]]

package/dist/py/properties_directory/workflow/convergence/ionic.py

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