mat3ra-esse 2025.5.16.post0__py3-none-any.whl → 2025.5.16.post1__py3-none-any.whl

mat3ra/esse/models/properties_directory/derived_properties.py

@@ -24,30 +24,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name20(Enum):
+class Name36(Enum):
     density = "density"
 
 
-class Units16(Enum):
+class Units22(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units16] = None
+    units: Optional[Units22] = None
     value: float
 
 
-class Units17(Enum):
+class Units23(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units17] = None
+    units: Optional[Units23] = None
     value: float
 
 
-class Name21(Enum):
+class Name37(Enum):
     symmetry = "symmetry"
 
 
@@ -67,7 +67,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name22(Enum):
+class Name38(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -80,7 +80,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name23(Enum):
+class Name39(Enum):
     p_norm = "p-norm"
 
 
@@ -93,7 +93,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name24(Enum):
+class Name40(Enum):
     inchi = "inchi"
 
 
@@ -102,7 +102,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name25(Enum):
+class Name41(Enum):
     inchi_key = "inchi_key"
 
 
@@ -135,5 +135,5 @@ class DerivedPropertiesSchema(
     ] = Field(..., discriminator="name")
 
 
-class DerivedPropertiesSchema1(RootModel[List[DerivedPropertiesSchema]]):
+class DerivedPropertiesSchema3(RootModel[List[DerivedPropertiesSchema]]):
     root: List[DerivedPropertiesSchema] = Field(..., title="derived properties schema")

mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py

@@ -39,7 +39,7 @@ class Label7(Enum):
     density_of_states = "density of states"
 
 
-class Units14(Enum):
+class Units20(Enum):
     states_unitcell = "states/unitcell"
 
 
@@ -48,7 +48,7 @@ class AxisSchema10(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units14] = None
+    units: Optional[Units20] = None
     """
     units for an axis
     """

mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py

@@ -34,7 +34,7 @@ class Label9(Enum):
     frequency = "frequency"
 
 
-class Units42(Enum):
+class Units48(Enum):
     cm_1 = "cm-1"
     THz = "THz"
     meV = "meV"
@@ -45,7 +45,7 @@ class AxisSchema12(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units42] = None
+    units: Optional[Units48] = None
     """
     units for an axis
     """

mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py

@@ -35,7 +35,7 @@ class Label11(Enum):
     Phonon_DOS = "Phonon DOS"
 
 
-class Units44(Enum):
+class Units50(Enum):
     states_cm_1 = "states/cm-1"
     states_THz = "states/THz"
     states_meV = "states/meV"
@@ -46,7 +46,7 @@ class AxisSchema14(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units44] = None
+    units: Optional[Units50] = None
     """
     units for an axis
     """

mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py

@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name82(Enum):
+class Name98(Enum):
     harris_foulkes = "harris_foulkes"
 
 
-class ScalarSchema7(BaseModel):
-    name: Optional[Name82] = None
+class ScalarSchema9(BaseModel):
+    name: Optional[Name98] = None
     value: float
 
 
-class Name83(Enum):
+class Name99(Enum):
     one_electron = "one_electron"
 
 
-class ScalarSchema8(BaseModel):
-    name: Optional[Name83] = None
+class ScalarSchema10(BaseModel):
+    name: Optional[Name99] = None
     value: float
 
 
-class Name84(Enum):
+class Name100(Enum):
     hartree = "hartree"
 
 
-class ScalarSchema9(BaseModel):
-    name: Optional[Name84] = None
+class ScalarSchema11(BaseModel):
+    name: Optional[Name100] = None
     value: float
 
 
-class Name85(Enum):
+class Name101(Enum):
     exchange = "exchange"
 
 
-class ScalarSchema10(BaseModel):
-    name: Optional[Name85] = None
+class ScalarSchema12(BaseModel):
+    name: Optional[Name101] = None
     value: float
 
 
-class Name86(Enum):
+class Name102(Enum):
     exchange_correlation = "exchange_correlation"
 
 
-class ScalarSchema11(BaseModel):
-    name: Optional[Name86] = None
+class ScalarSchema13(BaseModel):
+    name: Optional[Name102] = None
     value: float
 
 
-class Name87(Enum):
+class Name103(Enum):
     ewald = "ewald"
 
 
-class ScalarSchema12(BaseModel):
-    name: Optional[Name87] = None
+class ScalarSchema14(BaseModel):
+    name: Optional[Name103] = None
     value: float
 
 
-class Name88(Enum):
+class Name104(Enum):
     alphaZ = "alphaZ"
 
 
-class ScalarSchema13(BaseModel):
-    name: Optional[Name88] = None
+class ScalarSchema15(BaseModel):
+    name: Optional[Name104] = None
     value: float
 
 
-class Name89(Enum):
+class Name105(Enum):
     atomic_energy = "atomic_energy"
 
 
-class ScalarSchema14(BaseModel):
-    name: Optional[Name89] = None
+class ScalarSchema16(BaseModel):
+    name: Optional[Name105] = None
     value: float
 
 
-class Name90(Enum):
+class Name106(Enum):
     eigenvalues = "eigenvalues"
 
 
-class ScalarSchema15(BaseModel):
-    name: Optional[Name90] = None
+class ScalarSchema17(BaseModel):
+    name: Optional[Name106] = None
     value: float
 
 
-class Name91(Enum):
+class Name107(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
-class ScalarSchema16(BaseModel):
-    name: Optional[Name91] = None
+class ScalarSchema18(BaseModel):
+    name: Optional[Name107] = None
     value: float
 
 
-class Name92(Enum):
+class Name108(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
-class ScalarSchema17(BaseModel):
-    name: Optional[Name92] = None
+class ScalarSchema19(BaseModel):
+    name: Optional[Name108] = None
     value: float
 
 
-class Name93(Enum):
+class Name109(Enum):
     hartree_fock = "hartree_fock"
 
 
-class ScalarSchema18(BaseModel):
-    name: Optional[Name93] = None
+class ScalarSchema20(BaseModel):
+    name: Optional[Name109] = None
     value: float
 
 
-class Name94(Enum):
+class Name110(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -146,53 +146,53 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     product of temperature and configurational entropy
     """
-    harrisFoulkes: Optional[ScalarSchema7] = Field(None, title="scalar schema")
+    harrisFoulkes: Optional[ScalarSchema9] = Field(None, title="scalar schema")
     """
     non self-consitent energy based on an input charge density
     """
-    oneElectron: Optional[ScalarSchema8] = Field(None, title="scalar schema")
+    oneElectron: Optional[ScalarSchema10] = Field(None, title="scalar schema")
     """
     kinetic + pseudopotential energy
     """
-    hartree: Optional[ScalarSchema9] = Field(None, title="scalar schema")
+    hartree: Optional[ScalarSchema11] = Field(None, title="scalar schema")
     """
     energy due to coulomb potential
     """
-    exchange: Optional[ScalarSchema10] = Field(None, title="scalar schema")
+    exchange: Optional[ScalarSchema12] = Field(None, title="scalar schema")
     """
     exchange energy
     """
-    exchangeCorrelation: Optional[ScalarSchema11] = Field(None, title="scalar schema")
+    exchangeCorrelation: Optional[ScalarSchema13] = Field(None, title="scalar schema")
     """
     exchange and correlation energy per particle
     """
-    ewald: Optional[ScalarSchema12] = Field(None, title="scalar schema")
+    ewald: Optional[ScalarSchema14] = Field(None, title="scalar schema")
     """
     summation of interaction energies at long length scales due to coloumbic interactions
     """
-    alphaZ: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    alphaZ: Optional[ScalarSchema15] = Field(None, title="scalar schema")
     """
     divergent electrostatic ion interaction in compensating electron gas
     """
-    atomicEnergy: Optional[ScalarSchema14] = Field(None, title="scalar schema")
+    atomicEnergy: Optional[ScalarSchema16] = Field(None, title="scalar schema")
     """
     kinetic energy of wavefunctions in the atomic limit
     """
-    eigenvalues: Optional[ScalarSchema15] = Field(None, title="scalar schema")
+    eigenvalues: Optional[ScalarSchema17] = Field(None, title="scalar schema")
     """
     sum of one electron energies of kinetic, electrostatic, and exchange correlation
     """
-    PAWDoubleCounting2: Optional[ScalarSchema16] = Field(None, title="scalar schema")
+    PAWDoubleCounting2: Optional[ScalarSchema18] = Field(None, title="scalar schema")
     """
     double counting correction 2
     """
-    PAWDoubleCounting3: Optional[ScalarSchema17] = Field(None, title="scalar schema")
+    PAWDoubleCounting3: Optional[ScalarSchema19] = Field(None, title="scalar schema")
     """
     double counting correction 3
     """
-    hartreeFock: Optional[ScalarSchema18] = Field(None, title="scalar schema")
+    hartreeFock: Optional[ScalarSchema20] = Field(None, title="scalar schema")
     """
     hartree-fock contribution
     """
-    name: Optional[Name94] = None
+    name: Optional[Name110] = None
     units: Optional[Units] = None

mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py

@@ -38,7 +38,7 @@ class Label17(Enum):
     Absorption_coefficient = "Absorption coefficient"
 
 
-class Units61(Enum):
+class Units67(Enum):
     field_debye_angstrom__2 = "(debye/angstrom)^2"
     km_mol = "km/mol"
     m_mol = "m/mol"
@@ -50,7 +50,7 @@ class AxisSchema20(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units61] = None
+    units: Optional[Units67] = None
     """
     units for an axis
     """

mat3ra/esse/models/properties_directory/scalar/electron_affinity.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units19(Enum):
+class Units25(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units19]
+    units: Union[Units, Units25]
     value: float

mat3ra/esse/models/properties_directory/scalar/fermi_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units26(Enum):
+class Units32(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units26]
+    units: Union[Units, Units32]
     value: float

mat3ra/esse/models/properties_directory/scalar/formation_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units28(Enum):
+class Units34(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units28]
+    units: Union[Units, Units34]
     value: float

mat3ra/esse/models/properties_directory/scalar/ionization_potential.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units36(Enum):
+class Units42(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units36]
+    units: Union[Units, Units42]
     value: float

mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units48(Enum):
+class Units54(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units48]
+    units: Union[Units, Units54]
     value: float

mat3ra/esse/models/properties_directory/scalar/surface_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units52(Enum):
+class Units58(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units52]
+    units: Union[Units, Units58]
     value: float

mat3ra/esse/models/properties_directory/scalar/total_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units55(Enum):
+class Units61(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class TotalEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units55]
+    units: Union[Units, Units61]
     value: float

mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units59(Enum):
+class Units65(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units59]
+    units: Union[Units, Units65]
     value: float

mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units64(Enum):
+class Units70(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units64]
+    units: Union[Units, Units70]
     value: float

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

@@ -10,10 +10,136 @@ from typing import List, Optional, Union
 from pydantic import BaseModel, Field, 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 Value7(Enum):
+    X = "X"
+    Vac = "Vac"
+
+
 class AtomicElementSchema(BaseModel):
-    value: str
+    value: Union[Value, Value7]
     """
-    value of this entry
+    All elements, including extra elements
     """
     id: int
     """