mat3ra-esse 2025.5.16.post0__py3-none-any.whl → 2025.5.17.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 Value5(BaseModel):
+class Value35(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1693,7 +1693,7 @@ class AtomicPositionsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption] = "alat"
-    values: Optional[List[Value5]] = None
+    values: Optional[List[Value35]] = None
 
 
 class CardOption5(Enum):
@@ -1707,7 +1707,7 @@ class CardOption5(Enum):
     crystal_c = "crystal_c"
 
 
-class Value6(BaseModel):
+class Value36(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1756,7 +1756,7 @@ class KPointsSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption5] = None
-    values: Optional[Union[List[Value6], Values]] = None
+    values: Optional[Union[List[Value36], Values]] = None
 
 
 class CardOption6(Enum):
@@ -1853,7 +1853,7 @@ class ParamType(Enum):
     E3 = "E3"
 
 
-class Value7(BaseModel):
+class Value37(BaseModel):
     model_config = ConfigDict(
         extra="forbid",
     )
@@ -1966,9 +1966,9 @@ class HubbardSchema(BaseModel):
         extra="forbid",
     )
     card_option: Optional[CardOption7] = None
-    values: Optional[Union[List[Union[Values9, Values10]], List[Value7], List[Union[Values11, Values12, Values13]]]] = (
-        None
-    )
+    values: Optional[
+        Union[List[Union[Values9, Values10]], List[Value37], List[Union[Values11, Values12, Values13]]]
+    ] = None
 
 
 class PwxMainSchema(BaseModel):

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

@@ -20,11 +20,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units24(Enum):
+class Units45(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class EnergySchema(BaseModel):
     name: str
-    units: Union[Units, Units24]
+    units: Union[Units, Units45]
     value: float

mat3ra/esse/models/definitions/chemical_elements.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  definitions/chemical_elements.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Any
+
+from pydantic import Field, RootModel
+
+
+class ChemicalElementSymbols(RootModel[Any]):
+    root: Any = Field(..., title="Chemical Element Symbols")

mat3ra/esse/models/definitions/materials.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  definitions/materials.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Any
+
+from pydantic import Field, RootModel
+
+
+class MaterialsDefinitions(RootModel[Any]):
+    root: Any = Field(..., title="Materials Definitions")

mat3ra/esse/models/element.py

@@ -10,6 +10,127 @@ from typing import List, Optional, Union
 from pydantic import BaseModel
 
 
+class Symbol(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 Name(Enum):
     atomic_radius = "atomic_radius"
 
@@ -33,20 +154,20 @@ class AtomicRadius(BaseModel):
     value: float
 
 
-class Name31(Enum):
+class Name87(Enum):
     electronegativity = "electronegativity"
 
 
 class Electronegativity(BaseModel):
-    name: Optional[Name31] = None
+    name: Optional[Name87] = None
     value: float
 
 
-class Name32(Enum):
+class Name88(Enum):
     ionization_potential = "ionization_potential"
 
 
-class Units22(Enum):
+class Units43(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -57,16 +178,13 @@ class Units22(Enum):
 
 
 class IonizationPotential(BaseModel):
-    name: Optional[Name32] = None
-    units: Optional[Units22] = None
+    name: Optional[Name88] = None
+    units: Optional[Units43] = None
     value: float
 
 
 class ElementSchema(BaseModel):
-    symbol: Optional[str] = None
-    """
-    Element symbol.
-    """
+    symbol: Optional[Symbol] = None
     properties: Optional[List[Union[AtomicRadius, Electronegativity, IonizationPotential]]] = None
     """
     list of elemental properties

mat3ra/esse/models/enums/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.28.5

mat3ra/esse/models/enums/chemical_elements.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  enums/chemical_elements.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from typing import Any
+
+from pydantic import Field, RootModel
+
+
+class ChemicalElementSymbols(RootModel[Any]):
+    root: Any = Field(..., title="Chemical Element Symbols")

mat3ra/esse/models/material/__init__.py

@@ -10,10 +10,136 @@ from typing import Any, Dict, List, Literal, Optional, Union
 from pydantic import BaseModel, Field, RootModel, confloat, conint
 
 
+class Value(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 Value27(Enum):
+    X = "X"
+    Vac = "Vac"
+
+
 class AtomicElementSchema(BaseModel):
-    value: str
+    value: Union[Value, Value27]
     """
-    value of this entry
+    All elements, including extra elements
     """
     id: int
     """
@@ -159,30 +285,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name53(Enum):
+class Name109(Enum):
     density = "density"
 
 
-class Units39(Enum):
+class Units60(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units39] = None
+    units: Optional[Units60] = None
     value: float
 
 
-class Units40(Enum):
+class Units61(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units40] = None
+    units: Optional[Units61] = None
     value: float
 
 
-class Name54(Enum):
+class Name110(Enum):
     symmetry = "symmetry"
 
 
@@ -202,7 +328,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name55(Enum):
+class Name111(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -215,7 +341,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name56(Enum):
+class Name112(Enum):
     p_norm = "p-norm"
 
 
@@ -228,7 +354,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name57(Enum):
+class Name113(Enum):
     inchi = "inchi"
 
 
@@ -237,7 +363,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name58(Enum):
+class Name114(Enum):
     inchi_key = "inchi_key"
 
 
@@ -316,7 +442,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name59(Enum):
+class Name115(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -329,7 +455,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name59
+    name: Name115
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """

mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py

@@ -4,15 +4,139 @@
 
 from __future__ import annotations
 
-from typing import Optional
+from enum import Enum
+from typing import Optional, Union
 
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, constr
+
+
+class ChemicalElements(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 TerminationSchema(BaseModel):
-    chemical_elements: str = Field(..., title="Chemical Elements")
+    chemical_elements: Union[ChemicalElements, constr(pattern=r"^[A-Z][a-z]?([A-Z][a-z]?)*$")] = Field(
+        ..., title="Chemical Elements"
+    )
     """
-    Chemical elements at the termination
+    Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
     """
     space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
     """

mat3ra/esse/models/material/reusable/slab/enums/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.28.5

mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  material/reusable/slab/enums/exposed_face.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+
+class SlabExposedFaceEnum(Enum):
+    top = "top"
+    bottom = "bottom"
+    both = "both"

mat3ra/esse/models/material/reusable/slab/number_of_layers.py

@@ -10,7 +10,7 @@ from pydantic import Field, RootModel, conint
 
 
 class NumberOfLayersSchema(RootModel[Optional[conint(ge=1)]]):
-    root: Optional[conint(ge=1)] = Field(1, title="number_of_layers Schema")
+    root: Optional[conint(ge=1)] = Field(1, title="Number of Layers Schema")
     """
     Number of atomic layers in a structural component
     """