mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.4.3.post0__py3-none-any.whl

mat3ra/esse/models/project.py

@@ -1,10 +1,9 @@
 # generated by datamodel-codegen:
 #   filename:  project.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
-from enum import Enum
 from typing import Any, Dict, List, Optional
 
 from pydantic import BaseModel, Field
@@ -16,37 +15,6 @@ class ClusterBasedChargeRate(BaseModel):
     hostname: Optional[str] = None
 
 
-class Name(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class Severity(Enum):
-    info = "info"
-    warning = "warning"
-    error = "error"
-
-
-class ConsistencyCheck(BaseModel):
-    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'
-    """
-    name: Name
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    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 ProjectSchema(BaseModel):
     gid: Optional[float] = None
     """
@@ -66,7 +34,6 @@ class ProjectSchema(BaseModel):
     entity slug
     """
     systemName: Optional[str] = None
-    consistencyChecks: Optional[List[ConsistencyCheck]] = None
     schemaVersion: Optional[str] = "2022.8.16"
     """
     entity's schema version. Used to distinct between different schemas.

mat3ra/esse/models/properties_directory/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/properties_directory/derived_properties.py

@@ -1,14 +1,13 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/derived_properties.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
-from typing import List, Optional, Union
+from typing import List, Literal, Optional, Union
 
 from pydantic import BaseModel, Field, RootModel, confloat
-from typing_extensions import Literal
 
 
 class Name(Enum):
@@ -25,30 +24,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name29(Enum):
+class Name13(Enum):
     density = "density"
 
 
-class Units14(Enum):
+class Units15(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units14] = None
+    units: Optional[Units15] = None
     value: float
 
 
-class Units15(Enum):
+class Units16(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units15] = None
+    units: Optional[Units16] = None
     value: float
 
 
-class Name30(Enum):
+class Name14(Enum):
     symmetry = "symmetry"
 
 
@@ -68,7 +67,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name31(Enum):
+class Name15(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -81,7 +80,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name32(Enum):
+class Name16(Enum):
     p_norm = "p-norm"
 
 
@@ -94,7 +93,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name33(Enum):
+class Name17(Enum):
     inchi = "inchi"
 
 
@@ -103,7 +102,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name34(Enum):
+class Name18(Enum):
     inchi_key = "inchi_key"
 
 

mat3ra/esse/models/properties_directory/electronic_configuration.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/electronic_configuration.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

mat3ra/esse/models/properties_directory/elemental/__init__.py

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

mat3ra/esse/models/properties_directory/elemental/atomic_radius.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/elemental/atomic_radius.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -17,15 +17,14 @@ class Name(Enum):
 class Units(Enum):
     km = "km"
     m = "m"
-    pm = "pm"
+    cm = "cm"
+    mm = "mm"
+    um = "um"
     nm = "nm"
     angstrom = "angstrom"
     a_u_ = "a.u."
     bohr = "bohr"
-    fractional = "fractional"
-    crystal = "crystal"
-    cartesian = "cartesian"
-    alat = "alat"
+    pm = "pm"
 
 
 class AtomicRadius(BaseModel):

mat3ra/esse/models/properties_directory/elemental/electronegativity.py

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/elemental/electronegativity.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/elemental/ionization_potential.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,3 +1,3 @@
 # generated by datamodel-codegen:
 #   filename:  schema
-#   version:   0.25.5
+#   version:   0.28.5

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/average_potential_profile.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -17,15 +17,14 @@ class Label(Enum):
 class Units(Enum):
     km = "km"
     m = "m"
-    pm = "pm"
+    cm = "cm"
+    mm = "mm"
+    um = "um"
     nm = "nm"
     angstrom = "angstrom"
     a_u_ = "a.u."
     bohr = "bohr"
-    fractional = "fractional"
-    crystal = "crystal"
-    cartesian = "cartesian"
-    alat = "alat"
+    pm = "pm"
 
 
 class AxisSchema(BaseModel):

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/band_gaps.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/band_structure.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -15,17 +15,8 @@ class Label(Enum):
 
 
 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 AxisSchema(BaseModel):
@@ -33,7 +24,7 @@ class AxisSchema(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units] = None
+    units: Optional[Units] = "crystal"
     """
     units for an axis
     """

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/charge_density_profile.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -25,7 +25,7 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label6(Enum):
+class Label5(Enum):
     charge_density = "charge density"
 
 
@@ -34,7 +34,7 @@ class Units(Enum):
 
 
 class AxisSchema8(BaseModel):
-    label: Label6
+    label: Label5
     """
     label of an axis object
     """

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/density_of_states.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -35,20 +35,20 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label8(Enum):
+class Label7(Enum):
     density_of_states = "density of states"
 
 
-class Units12(Enum):
+class Units13(Enum):
     states_unitcell = "states/unitcell"
 
 
 class AxisSchema10(BaseModel):
-    label: Label8
+    label: Label7
     """
     label of an axis object
     """
-    units: Optional[Units12] = None
+    units: Optional[Units13] = None
     """
     units for an axis
     """

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/dielectric_tensor.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/file_content.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/hubbard_u.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/hubbard_v.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/hubbard_v_nn.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/phonon_dispersions.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -15,17 +15,8 @@ class Label(Enum):
 
 
 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 AxisSchema(BaseModel):
@@ -33,28 +24,28 @@ class AxisSchema(BaseModel):
     """
     label of an axis object
     """
-    units: Optional[Units] = None
+    units: Optional[Units] = "crystal"
     """
     units for an axis
     """
 
 
-class Label11(Enum):
+class Label9(Enum):
     frequency = "frequency"
 
 
-class Units46(Enum):
+class Units45(Enum):
     cm_1 = "cm-1"
     THz = "THz"
     meV = "meV"
 
 
 class AxisSchema12(BaseModel):
-    label: Label11
+    label: Label9
     """
     label of an axis object
     """
-    units: Optional[Units46] = None
+    units: Optional[Units45] = None
     """
     units for an axis
     """

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/phonon_dos.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -31,22 +31,22 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label13(Enum):
+class Label11(Enum):
     Phonon_DOS = "Phonon DOS"
 
 
-class Units48(Enum):
+class Units47(Enum):
     states_cm_1 = "states/cm-1"
     states_THz = "states/THz"
     states_meV = "states/meV"
 
 
 class AxisSchema14(BaseModel):
-    label: Label13
+    label: Label11
     """
     label of an axis object
     """
-    units: Optional[Units48] = None
+    units: Optional[Units47] = None
     """
     units for an axis
     """

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/potential_profile.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -25,7 +25,7 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label15(Enum):
+class Label13(Enum):
     energy = "energy"
 
 
@@ -40,7 +40,7 @@ class Units(Enum):
 
 
 class AxisSchema16(BaseModel):
-    label: Label15
+    label: Label13
     """
     label of an axis object
     """

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

@@ -1,6 +1,6 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/reaction_energy_profile.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
@@ -25,7 +25,7 @@ class AxisSchema(BaseModel):
     """
 
 
-class Label17(Enum):
+class Label15(Enum):
     energy = "energy"
 
 
@@ -40,7 +40,7 @@ class Units(Enum):
 
 
 class AxisSchema18(BaseModel):
-    label: Label17
+    label: Label15
     """
     label of an axis object
     """

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

@@ -1,17 +1,17 @@
 # generated by datamodel-codegen:
 #   filename:  properties_directory/non_scalar/stress_tensor.json
-#   version:   0.25.5
+#   version:   0.28.5
 
 from __future__ import annotations
 
 from enum import Enum
-from typing import Any, List, Optional
+from typing import List, Optional
 
 from pydantic import BaseModel, Field, RootModel
 
 
-class ArrayOf3NumberElementsSchema(RootModel[List[Any]]):
-    root: List[Any] = Field(..., title="array of 3 number elements schema")
+class ArrayOf3NumberElementsSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., title="array of 3 number elements schema")
 
 
 class Name(Enum):