mat3ra-esse 2025.4.17.post0__py3-none-any.whl → 2025.4.22.post0__py3-none-any.whl

mat3ra/esse/models/methods_directory/physical/psp/file_data_item/__init__.py

@@ -0,0 +1,111 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/psp/file_data_item.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+from typing import List, Optional
+
+from pydantic import BaseModel, ConfigDict, Field, confloat, conint, constr
+
+from ..Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e import (
+    g,
+)
+
+
+class Type(Enum):
+    us = "us"
+    nc = "nc"
+    nc_fr = "nc-fr"
+    paw = "paw"
+    coulomb = "coulomb"
+
+
+class ExchangeCorrelation(BaseModel):
+    approximation: Optional[str] = None
+    """
+    DFT approximation
+    """
+    functional: Optional[str] = None
+    """
+    Exchange correlation functional
+    """
+    path: Optional[str] = Field(None, title="category path schema")
+    """
+    TODO: Use regex once schema draft version has been updated
+    """
+
+
+class AtomicOrbitalSchema(BaseModel):
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalIndex: Optional[conint(ge=1)] = None
+    principalNumber: Optional[conint(ge=1, le=7)] = None
+    angularMomentum: Optional[conint(ge=0, le=3)] = None
+    occupation: Optional[confloat(ge=0.0, le=14.0)] = None
+    """
+    Shell occupation
+    """
+
+
+class Name(Enum):
+    pseudopotential = "pseudopotential"
+
+
+class Cutoffs(BaseModel):
+    model_config = ConfigDict(
+        extra="forbid",
+    )
+    wavefunction: Optional[List[g.FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs]] = None
+    """
+    Energy cutoff values for wavefunction plane wave expansion.
+    """
+    density: Optional[List[g.FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs]] = None
+    """
+    Energy cutoff values for charge density plane wave expansion.
+    """
+
+
+class FileDataItem(BaseModel):
+    element: str
+    """
+    chemical element
+    """
+    hash: Optional[str] = None
+    """
+    MD5 hash of the pseudopotential file
+    """
+    type: Type
+    source: str
+    """
+    explains where this came from
+    """
+    version: Optional[str] = None
+    """
+    explains the version of where this came from
+    """
+    exchangeCorrelation: ExchangeCorrelation
+    valenceConfiguration: Optional[List[AtomicOrbitalSchema]] = None
+    """
+    contains pseudo orbital information, including orbital names and occupations
+    """
+    path: str
+    """
+    location of the pseudopotential file on filesystem
+    """
+    apps: List[str]
+    """
+    The names of the simulation engines that can use this pseudopotential, e.g. espresso
+    """
+    filename: Optional[str] = None
+    """
+    filename of pseudopotential file on filesystem
+    """
+    name: Optional[Name] = None
+    """
+    name of the data category
+    """
+    cutoffs: Optional[Cutoffs] = None
+    """
+    Suggested cutoff values for wave function and charge density.
+    """

mat3ra/esse/models/properties_directory/derived_properties.py

@@ -24,30 +24,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name13(Enum):
+class Name12(Enum):
     density = "density"
 
 
-class Units15(Enum):
+class Units13(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units15] = None
+    units: Optional[Units13] = None
     value: float
 
 
-class Units16(Enum):
+class Units14(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units16] = None
+    units: Optional[Units14] = None
     value: float
 
 
-class Name14(Enum):
+class Name13(Enum):
     symmetry = "symmetry"
 
 
@@ -67,7 +67,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name15(Enum):
+class Name14(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -80,7 +80,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name16(Enum):
+class Name15(Enum):
     p_norm = "p-norm"
 
 
@@ -93,7 +93,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name17(Enum):
+class Name16(Enum):
     inchi = "inchi"
 
 
@@ -102,7 +102,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name18(Enum):
+class Name17(Enum):
     inchi_key = "inchi_key"
 
 

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

@@ -42,7 +42,7 @@ class Label1(Enum):
     energy = "energy"
 
 
-class Units4(Enum):
+class Units3(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -57,7 +57,7 @@ class AxisSchema3(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units4] = None
+    units: Optional[Units3] = None
     """
     units for an axis
     """

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

@@ -30,8 +30,14 @@ class Units(Enum):
 
 
 class BandGapSchema(BaseModel):
-    kpointConduction: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
-    kpointValence: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
+    kpointConduction: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
+    kpointValence: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
     eigenvalueConduction: Optional[float] = None
     """
     eigenvalue at k-point in conduction band
@@ -53,7 +59,10 @@ class Eigenvalue1(BaseModel):
 
 
 class Eigenvalue(BaseModel):
-    kpoint: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="point schema")
+    kpoint: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
     weight: Optional[float] = None
     eigenvalues: Optional[List[Eigenvalue1]] = None
 

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

@@ -34,7 +34,7 @@ class Label3(Enum):
     energy = "energy"
 
 
-class Units8(Enum):
+class Units7(Enum):
     kJ_mol = "kJ/mol"
     eV = "eV"
     J_mol = "J/mol"
@@ -49,7 +49,7 @@ class AxisSchema6(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units8] = None
+    units: Optional[Units7] = None
     """
     units for an axis
     """

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 Units13(Enum):
+class Units11(Enum):
     states_unitcell = "states/unitcell"
 
 
@@ -48,7 +48,7 @@ class AxisSchema10(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units13] = None
+    units: Optional[Units11] = 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 Units45(Enum):
+class Units39(Enum):
     cm_1 = "cm-1"
     THz = "THz"
     meV = "meV"
@@ -45,7 +45,7 @@ class AxisSchema12(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units45] = None
+    units: Optional[Units39] = 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 Units47(Enum):
+class Units41(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[Units47] = None
+    units: Optional[Units41] = None
     """
     units for an axis
     """

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

@@ -25,7 +25,7 @@ class Units(Enum):
 
 class StressTensorSchema(BaseModel):
     value: Optional[List[ArrayOf3NumberElementsSchema]] = Field(
-        None, max_length=3, min_length=3, title="3 dimensional tensor schema"
+        None, max_length=3, min_length=3, title="matrix 3x3 schema"
     )
     name: Optional[Name] = None
     units: Optional[Units] = None

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

@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name75(Enum):
+class Name74(Enum):
     harris_foulkes = "harris_foulkes"
 
 
 class ScalarSchema6(BaseModel):
-    name: Optional[Name75] = None
+    name: Optional[Name74] = None
     value: float
 
 
-class Name76(Enum):
+class Name75(Enum):
     one_electron = "one_electron"
 
 
 class ScalarSchema7(BaseModel):
-    name: Optional[Name76] = None
+    name: Optional[Name75] = None
     value: float
 
 
-class Name77(Enum):
+class Name76(Enum):
     hartree = "hartree"
 
 
 class ScalarSchema8(BaseModel):
-    name: Optional[Name77] = None
+    name: Optional[Name76] = None
     value: float
 
 
-class Name78(Enum):
+class Name77(Enum):
     exchange = "exchange"
 
 
 class ScalarSchema9(BaseModel):
-    name: Optional[Name78] = None
+    name: Optional[Name77] = None
     value: float
 
 
-class Name79(Enum):
+class Name78(Enum):
     exchange_correlation = "exchange_correlation"
 
 
 class ScalarSchema10(BaseModel):
-    name: Optional[Name79] = None
+    name: Optional[Name78] = None
     value: float
 
 
-class Name80(Enum):
+class Name79(Enum):
     ewald = "ewald"
 
 
 class ScalarSchema11(BaseModel):
-    name: Optional[Name80] = None
+    name: Optional[Name79] = None
     value: float
 
 
-class Name81(Enum):
+class Name80(Enum):
     alphaZ = "alphaZ"
 
 
 class ScalarSchema12(BaseModel):
-    name: Optional[Name81] = None
+    name: Optional[Name80] = None
     value: float
 
 
-class Name82(Enum):
+class Name81(Enum):
     atomic_energy = "atomic_energy"
 
 
 class ScalarSchema13(BaseModel):
-    name: Optional[Name82] = None
+    name: Optional[Name81] = None
     value: float
 
 
-class Name83(Enum):
+class Name82(Enum):
     eigenvalues = "eigenvalues"
 
 
 class ScalarSchema14(BaseModel):
-    name: Optional[Name83] = None
+    name: Optional[Name82] = None
     value: float
 
 
-class Name84(Enum):
+class Name83(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
 class ScalarSchema15(BaseModel):
-    name: Optional[Name84] = None
+    name: Optional[Name83] = None
     value: float
 
 
-class Name85(Enum):
+class Name84(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
 class ScalarSchema16(BaseModel):
-    name: Optional[Name85] = None
+    name: Optional[Name84] = None
     value: float
 
 
-class Name86(Enum):
+class Name85(Enum):
     hartree_fock = "hartree_fock"
 
 
 class ScalarSchema17(BaseModel):
-    name: Optional[Name86] = None
+    name: Optional[Name85] = None
     value: float
 
 
-class Name87(Enum):
+class Name86(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -194,5 +194,5 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     hartree-fock contribution
     """
-    name: Optional[Name87] = None
+    name: Optional[Name86] = 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 Units64(Enum):
+class Units58(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[Units64] = None
+    units: Optional[Units58] = 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 Units18(Enum):
+class Units16(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ElectronAffinitySchema(BaseModel):
     name: Name
-    units: Union[Units, Units18]
+    units: Union[Units, Units16]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units25(Enum):
+class Units23(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FermiEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units25]
+    units: Union[Units, Units23]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units27(Enum):
+class Units25(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class FormationEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units27]
+    units: Union[Units, Units25]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units35(Enum):
+class Units33(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class IonizationPotentialSchema(BaseModel):
     name: Name
-    units: Union[Units, Units35]
+    units: Union[Units, Units33]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units51(Enum):
+class Units45(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ReactionEnergyBarrierSchema(BaseModel):
     name: Name
-    units: Union[Units, Units51]
+    units: Union[Units, Units45]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units55(Enum):
+class Units49(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class SurfaceEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units55]
+    units: Union[Units, Units49]
     value: float

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

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

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units62(Enum):
+class Units56(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ValenceBandOffsetSchema(BaseModel):
     name: Name
-    units: Union[Units, Units62]
+    units: Union[Units, Units56]
     value: float

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

@@ -24,11 +24,11 @@ class Units(Enum):
     eV_atom = "eV/atom"
 
 
-class Units67(Enum):
+class Units61(Enum):
     eV_A_2 = "eV/A^2"
 
 
 class ZeroPointEnergySchema(BaseModel):
     name: Name
-    units: Union[Units, Units67]
+    units: Union[Units, Units61]
     value: float

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

@@ -5,7 +5,7 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional, Union
+from typing import List, Optional
 
 from pydantic import BaseModel, Field
 
@@ -14,9 +14,12 @@ class Name(Enum):
     atomic_forces = "atomic_forces"
 
 
-class AtomicVectorsSchemaItem(BaseModel):
-    value: Optional[Union[List[float], List[bool]]] = Field(None, title="vector schema")
-    id: Optional[int] = None
+class AtomicVectorSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
+    """
+    value of this entry
+    """
+    id: int
     """
     integer id of this entry
     """
@@ -33,8 +36,5 @@ class Units(Enum):
 
 class AtomicForces(BaseModel):
     name: Optional[Name] = None
-    values: Optional[List[AtomicVectorsSchemaItem]] = Field(None, title="atomic vectors schema")
-    """
-    array of objects containing integer id each
-    """
+    values: Optional[List[AtomicVectorSchema]] = Field(None, title="atomic vectors schema")
     units: Optional[Units] = None