mat3ra-esse 2025.6.5.post0__py3-none-any.whl → 2025.6.30.post0__py3-none-any.whl

mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py

@@ -1663,7 +1663,7 @@ class CardOption(Enum):
     crystal_sg = "crystal_sg"
 
 
-class Value27(BaseModel):
+class Value29(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1693,7 +1693,7 @@ class AtomicPositionsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption] = "alat"
-    values: Optional[List[Value27]] = None
+    values: Optional[List[Value29]] = None
 
 
 class CardOption5(Enum):
@@ -1707,7 +1707,7 @@ class CardOption5(Enum):
     crystal_c = "crystal_c"
 
 
-class Value28(BaseModel):
+class Value30(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1756,7 +1756,7 @@ class KPointsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption5] = None
-    values: Optional[Union[List[Value28], Values]] = None
+    values: Optional[Union[List[Value30], Values]] = None
 
 
 class CardOption6(Enum):
@@ -1853,7 +1853,7 @@ class ParamType(Enum):
     E3 = "E3"
 
 
-class Value29(BaseModel):
+class Value31(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1967,7 +1967,7 @@ class HubbardSchema(BaseModel):
     )
     card_option: Optional[CardOption7] = None
     values: Optional[
-        Union[List[Union[Values9, Values10]], List[Value29], List[Union[Values11, Values12, Values13]]]
+        Union[List[Union[Values9, Values10]], List[Value31], List[Union[Values11, Values12, Values13]]]
     ] = None
 
 

mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py

@@ -136,7 +136,7 @@ class ChemicalElements(Enum):
 
 
 class TerminationSchema(BaseModel):
-    chemical_elements: Union[ChemicalElements, constr(pattern=r"^[A-Z][a-z]?([A-Z][a-z]?)*$")] = Field(
+    chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
         ..., title="Chemical Elements"
     )
     """
@@ -269,13 +269,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value31(Enum):
+class Value33(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value31]
+    value: Union[Value, Value33]
     """
     All elements, including extra elements
     """
@@ -423,30 +423,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name125(Enum):
+class Name133(Enum):
     density = "density"
 
 
-class Units69(Enum):
+class Units72(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units69] = None
+    units: Optional[Units72] = None
     value: float
 
 
-class Units70(Enum):
+class Units73(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units70] = None
+    units: Optional[Units73] = None
     value: float
 
 
-class Name126(Enum):
+class Name134(Enum):
     symmetry = "symmetry"
 
 
@@ -466,7 +466,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name127(Enum):
+class Name135(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -479,7 +479,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name128(Enum):
+class Name136(Enum):
     p_norm = "p-norm"
 
 
@@ -492,7 +492,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name129(Enum):
+class Name137(Enum):
     inchi = "inchi"
 
 
@@ -501,7 +501,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name130(Enum):
+class Name138(Enum):
     inchi_key = "inchi_key"
 
 
@@ -580,7 +580,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name131(Enum):
+class Name139(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -593,7 +593,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name131
+    name: Name139
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -697,6 +697,415 @@ class AxisEnum(Enum):
     z = "z"
 
 
+class Value34(Enum):
+    H = "H"
+    He = "He"
+    Li = "Li"
+    Be = "Be"
+    B = "B"
+    C = "C"
+    N = "N"
+    O = "O"
+    F = "F"
+    Ne = "Ne"
+    Na = "Na"
+    Mg = "Mg"
+    Al = "Al"
+    Si = "Si"
+    P = "P"
+    S = "S"
+    Cl = "Cl"
+    Ar = "Ar"
+    K = "K"
+    Ca = "Ca"
+    Sc = "Sc"
+    Ti = "Ti"
+    V = "V"
+    Cr = "Cr"
+    Mn = "Mn"
+    Fe = "Fe"
+    Co = "Co"
+    Ni = "Ni"
+    Cu = "Cu"
+    Zn = "Zn"
+    Ga = "Ga"
+    Ge = "Ge"
+    As = "As"
+    Se = "Se"
+    Br = "Br"
+    Kr = "Kr"
+    Rb = "Rb"
+    Sr = "Sr"
+    Y = "Y"
+    Zr = "Zr"
+    Nb = "Nb"
+    Mo = "Mo"
+    Tc = "Tc"
+    Ru = "Ru"
+    Rh = "Rh"
+    Pd = "Pd"
+    Ag = "Ag"
+    Cd = "Cd"
+    In = "In"
+    Sn = "Sn"
+    Sb = "Sb"
+    Te = "Te"
+    I = "I"
+    Xe = "Xe"
+    Cs = "Cs"
+    Ba = "Ba"
+    La = "La"
+    Ce = "Ce"
+    Pr = "Pr"
+    Nd = "Nd"
+    Pm = "Pm"
+    Sm = "Sm"
+    Eu = "Eu"
+    Gd = "Gd"
+    Tb = "Tb"
+    Dy = "Dy"
+    Ho = "Ho"
+    Er = "Er"
+    Tm = "Tm"
+    Yb = "Yb"
+    Lu = "Lu"
+    Hf = "Hf"
+    Ta = "Ta"
+    W = "W"
+    Re = "Re"
+    Os = "Os"
+    Ir = "Ir"
+    Pt = "Pt"
+    Au = "Au"
+    Hg = "Hg"
+    Tl = "Tl"
+    Pb = "Pb"
+    Bi = "Bi"
+    Po = "Po"
+    At = "At"
+    Rn = "Rn"
+    Fr = "Fr"
+    Ra = "Ra"
+    Ac = "Ac"
+    Th = "Th"
+    Pa = "Pa"
+    U = "U"
+    Np = "Np"
+    Pu = "Pu"
+    Am = "Am"
+    Cm = "Cm"
+    Bk = "Bk"
+    Cf = "Cf"
+    Es = "Es"
+    Fm = "Fm"
+    Md = "Md"
+    No = "No"
+    Lr = "Lr"
+    Rf = "Rf"
+    Db = "Db"
+    Sg = "Sg"
+    Bh = "Bh"
+    Hs = "Hs"
+    Mt = "Mt"
+    Ds = "Ds"
+    Rg = "Rg"
+    Cn = "Cn"
+    Nh = "Nh"
+    Fl = "Fl"
+    Mc = "Mc"
+    Lv = "Lv"
+    Ts = "Ts"
+    Og = "Og"
+
+
+class Value35(Enum):
+    X = "X"
+    Vac = "Vac"
+
+
+class AtomicElementSchema13(BaseModel):
+    value: Union[Value34, Value35]
+    """
+    All elements, including extra elements
+    """
+    id: int
+    """
+    integer id of this entry
+    """
+
+
+class BasisSchema11(BaseModel):
+    elements: List[AtomicElementSchema13] = 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 LatticeVectorsSchema11(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[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
+
+
+class LatticeUnitsSchema12(BaseModel):
+    length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
+    angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
+
+
+class LatticeSchema11(BaseModel):
+    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
+    """
+    vectors: Optional[LatticeVectorsSchema11] = Field(None, title="lattice vectors schema")
+    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
+    units: Optional[LatticeUnitsSchema12] = Field(
+        default_factory=lambda: LatticeUnitsSchema12.model_validate({"length": "angstrom", "angle": "degree"}),
+        title="Lattice units schema",
+    )
+
+
+class Name140(Enum):
+    volume = "volume"
+
+
+class Units74(Enum):
+    angstrom_3 = "angstrom^3"
+
+
+class VolumeSchema11(BaseModel):
+    name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
+    units: Optional[Units74] = None
+    value: float
+
+
+class Name141(Enum):
+    density = "density"
+
+
+class Units75(Enum):
+    g_cm_3 = "g/cm^3"
+
+
+class DensitySchema12(BaseModel):
+    name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
+    units: Optional[Units75] = None
+    value: float
+
+
+class Units76(Enum):
+    angstrom = "angstrom"
+
+
+class ScalarSchema13(BaseModel):
+    units: Optional[Units76] = None
+    value: float
+
+
+class Name142(Enum):
+    symmetry = "symmetry"
+
+
+class SymmetrySchema11(BaseModel):
+    pointGroupSymbol: Optional[str] = None
+    """
+    point group symbol in Schoenflies notation
+    """
+    spaceGroupSymbol: Optional[str] = None
+    """
+    space group symbol in Hermann–Mauguin notation
+    """
+    tolerance: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    """
+    tolerance used for symmetry calculation
+    """
+    name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
+
+
+class Name143(Enum):
+    elemental_ratio = "elemental_ratio"
+
+
+class ElementalRatio12(BaseModel):
+    name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
+    value: confloat(ge=0.0, le=1.0)
+    element: Optional[str] = None
+    """
+    the element this ratio is for
+    """
+
+
+class Name144(Enum):
+    p_norm = "p-norm"
+
+
+class PNorm12(BaseModel):
+    name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
+    degree: Optional[int] = None
+    """
+    degree of the dimensionality of the norm
+    """
+    value: float
+
+
+class Name145(Enum):
+    inchi = "inchi"
+
+
+class InChIRepresentationSchema12(BaseModel):
+    name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
+    value: str
+
+
+class Name146(Enum):
+    inchi_key = "inchi_key"
+
+
+class InChIKeyRepresentationSchema12(BaseModel):
+    name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
+    value: str
+
+
+class DerivedPropertiesSchema12(
+    RootModel[
+        Union[
+            VolumeSchema11,
+            DensitySchema12,
+            SymmetrySchema11,
+            ElementalRatio12,
+            PNorm12,
+            InChIRepresentationSchema12,
+            InChIKeyRepresentationSchema12,
+        ]
+    ]
+):
+    root: Union[
+        VolumeSchema11,
+        DensitySchema12,
+        SymmetrySchema11,
+        ElementalRatio12,
+        PNorm12,
+        InChIRepresentationSchema12,
+        InChIKeyRepresentationSchema12,
+    ] = Field(..., discriminator="name")
+
+
+class Name147(Enum):
+    default = "default"
+    atomsTooClose = "atomsTooClose"
+    atomsOverlap = "atomsOverlap"
+
+
+class MaterialConsistencyCheckSchema11(BaseModel):
+    name: Name147
+    """
+    Name of the consistency check that is performed, which is listed in an enum.
+    """
+    key: str
+    """
+    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
+    """
+    severity: Severity
+    """
+    Severity level of the problem, which is used in UI to differentiate.
+    """
+    message: str
+    """
+    Message generated by the consistency check describing the problem.
+    """
+
+
+class CrystalSchema8(BaseModel):
+    formula: Optional[str] = None
+    """
+    reduced chemical formula
+    """
+    unitCellFormula: Optional[str] = None
+    """
+    chemical formula based on the number of atoms of each element in the supercell
+    """
+    basis: BasisSchema11 = Field(..., title="basis schema")
+    lattice: LatticeSchema11 = Field(..., title="lattice schema")
+    derivedProperties: Optional[List[DerivedPropertiesSchema12]] = Field(None, title="derived properties schema")
+    external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
+    """
+    information about a database source
+    """
+    src: Optional[FileSourceSchema] = Field(None, title="file source schema")
+    """
+    file source with the information inside
+    """
+    scaledHash: Optional[str] = None
+    """
+    Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
+    """
+    icsdId: Optional[int] = None
+    """
+    Corresponding ICSD id of the material
+    """
+    isNonPeriodic: Optional[bool] = None
+    """
+    Whether to work in the finite molecular picture (usually with atomic orbital basis)
+    """
+    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema11]] = None
+    field_id: Optional[str] = Field(None, alias="_id")
+    """
+    entity identity
+    """
+    slug: Optional[str] = None
+    """
+    entity slug
+    """
+    systemName: Optional[str] = None
+    schemaVersion: Optional[str] = "2022.8.16"
+    """
+    entity's schema version. Used to distinct between different schemas.
+    """
+    name: Optional[str] = None
+    """
+    entity name
+    """
+    isDefault: Optional[bool] = False
+    """
+    Identifies that entity is defaultable
+    """
+    metadata: Optional[Dict[str, Any]] = None
+
+
 class VacuumConfigurationSchema(BaseModel):
     direction: AxisEnum = Field(..., title="Axis Enum")
     """
@@ -706,6 +1115,10 @@ class VacuumConfigurationSchema(BaseModel):
     """
     Size of the vacuum slab in angstroms
     """
+    crystal: CrystalSchema8 = Field(..., title="Crystal Schema")
+    """
+    A crystal structure, referencing the base material schema
+    """
 
 
 class SlabConfigurationSchema(BaseModel):

mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/termination.py

@@ -132,7 +132,7 @@ class ChemicalElements(Enum):
 
 
 class TerminationSchema(BaseModel):
-    chemical_elements: Union[ChemicalElements, constr(pattern=r"^[A-Z][a-z]?([A-Z][a-z]?)*$")] = Field(
+    chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
         ..., title="Chemical Elements"
     )
     """