mat3ra-esse 2025.4.3.post0__py3-none-any.whl → 2025.4.15.post0__py3-none-any.whl

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

@@ -0,0 +1,27 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/accuracy_level.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, ConfigDict
+
+
+class ReusableAccuracyLevelsSchema(BaseModel):
+    model_config = ConfigDict(
+        extra="forbid",
+    )
+    standard: Optional[float] = None
+    """
+    Parameter value for standard or default accuracy calculation.
+    """
+    high: Optional[float] = None
+    """
+    Parameter value for high precision calculation.
+    """
+    low: Optional[float] = None
+    """
+    Parameter value for low precision calculation.
+    """

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

@@ -21,7 +21,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -16,7 +16,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

mat3ra/esse/models/core/reusable/energy_accuracy_levels/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py

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

mat3ra/esse/models/core/reusable/energy_accuracy_levels/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/energy_accuracy_levels.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Unit(Enum):
+    Ry = "Ry"
+
+
+class AccuracyLevel(Enum):
+    standard = "standard"
+    low = "low"
+    high = "high"
+
+
+class FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs(BaseModel):
+    unit: Unit
+    """
+    Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+    """
+    accuracy_level: AccuracyLevel
+    """
+    Accuracy level determines suggested scalar value.
+    """
+    value: float

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

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/energy_accuracy_levels.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class AccuracyLevel(Enum):
+    standard = "standard"
+    low = "low"
+    high = "high"
+
+
+class Unit(Enum):
+    Ry = "Ry"
+
+
+class ReusableSchemaForAccuracyLevelsWithValueAndEnergyUnit(BaseModel):
+    accuracy_level: AccuracyLevel
+    """
+    Parameter value suitable for a specific accuracy level.
+    """
+    unit: Unit
+    """
+    Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+    """
+    value: float

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

@@ -0,0 +1,23 @@
+# generated by datamodel-codegen:
+#   filename:  core/reusable/scalar_with_accuracy_levels.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class AccuracyLevel(Enum):
+    standard = "standard"
+    low = "low"
+    high = "high"
+
+
+class ReusableSchemaForScalarValuesWithAccuracyLevels(BaseModel):
+    accuracy_level: AccuracyLevel
+    """
+    Accuracy level determines suggested scalar value.
+    """
+    value: float

mat3ra/esse/models/element.py

@@ -52,7 +52,7 @@ class Units21(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

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

mat3ra/esse/models/methods_directory/physical/psp/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/psp.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Unit(Enum):
+    Ry = "Ry"
+
+
+class AccuracyLevel(Enum):
+    standard = "standard"
+    low = "low"
+    high = "high"
+
+
+class FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs(BaseModel):
+    unit: Unit
+    """
+    Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+    """
+    accuracy_level: AccuracyLevel
+    """
+    Accuracy level determines suggested scalar value.
+    """
+    value: float

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

@@ -7,7 +7,11 @@ from __future__ import annotations
 from enum import Enum
 from typing import Any, Dict, List, Optional, Union
 
-from pydantic import BaseModel, Field, confloat, conint, constr
+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 SlugifiedEntry(BaseModel):
@@ -106,6 +110,20 @@ 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
     """
@@ -145,6 +163,10 @@ class FileDataItem(BaseModel):
     """
     name of the data category
     """
+    cutoffs: Optional[Cutoffs] = None
+    """
+    Suggested cutoff values for wave function and charge density.
+    """
 
 
 class Source(BaseModel):

mat3ra/esse/models/methods_directory/physical/psp/file/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/__init__.py

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

mat3ra/esse/models/methods_directory/physical/psp/file/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/psp/file.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Unit(Enum):
+    Ry = "Ry"
+
+
+class AccuracyLevel(Enum):
+    standard = "standard"
+    low = "low"
+    high = "high"
+
+
+class FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs(BaseModel):
+    unit: Unit
+    """
+    Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+    """
+    accuracy_level: AccuracyLevel
+    """
+    Accuracy level determines suggested scalar value.
+    """
+    value: float

mat3ra/esse/models/methods_directory/physical/psp/file.py

@@ -7,7 +7,11 @@ from __future__ import annotations
 from enum import Enum
 from typing import Any, Dict, List, Optional
 
-from pydantic import BaseModel, Field, confloat, conint, constr
+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 Slug(Enum):
@@ -52,6 +56,20 @@ 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
     """
@@ -91,6 +109,10 @@ class FileDataItem(BaseModel):
     """
     name of the data category
     """
+    cutoffs: Optional[Cutoffs] = None
+    """
+    Suggested cutoff values for wave function and charge density.
+    """
 
 
 class Source(BaseModel):

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

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

mat3ra/esse/models/methods_directory/physical/psp/file_data_item/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py

@@ -0,0 +1,31 @@
+# generated by datamodel-codegen:
+#   filename:  methods_directory/physical/psp/file_data_item.json
+#   version:   0.28.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Unit(Enum):
+    Ry = "Ry"
+
+
+class AccuracyLevel(Enum):
+    standard = "standard"
+    low = "low"
+    high = "high"
+
+
+class FieldUsedForSuggestedWavefunctionAndChargeDensityCutoffs(BaseModel):
+    unit: Unit
+    """
+    Unit of the energy value corresponding to a accuracy_level. The values are expressed in Ry.
+    """
+    accuracy_level: AccuracyLevel
+    """
+    Accuracy level determines suggested scalar value.
+    """
+    value: float

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

@@ -7,7 +7,11 @@ from __future__ import annotations
 from enum import Enum
 from typing import List, Optional
 
-from pydantic import BaseModel, Field, confloat, conint, constr
+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):
@@ -48,6 +52,20 @@ 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
     """
@@ -87,3 +105,7 @@ class FileDataItem(BaseModel):
     """
     name of the data category
     """
+    cutoffs: Optional[Cutoffs] = None
+    """
+    Suggested cutoff values for wave function and charge density.
+    """

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -48,7 +48,7 @@ class Units4(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -25,7 +25,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -40,7 +40,7 @@ class Units8(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -35,7 +35,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -35,7 +35,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -137,7 +137,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -17,7 +17,7 @@ class Name(Enum):
 class Units(Enum):
     eV_bohr = "eV/bohr"
     eV_angstrom = "eV/angstrom"
-    rydberg_a_u_ = "rydberg/a.u."
+    Ry_a_u_ = "Ry/a.u."
     newton = "newton"
     kg_m_s_2 = "kg*m/s^2"
     eV_a_u_ = "eV/a.u."

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -20,7 +20,7 @@ class Units(Enum):
     J_mol = "J/mol"
     hartree = "hartree"
     cm_1 = "cm-1"
-    rydberg = "rydberg"
+    Ry = "Ry"
     eV_atom = "eV/atom"
 
 

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

@@ -25,7 +25,7 @@ class AtomicVectorsSchemaItem(BaseModel):
 class Units(Enum):
     eV_bohr = "eV/bohr"
     eV_angstrom = "eV/angstrom"
-    rydberg_a_u_ = "rydberg/a.u."
+    Ry_a_u_ = "Ry/a.u."
     newton = "newton"
     kg_m_s_2 = "kg*m/s^2"
     eV_a_u_ = "eV/a.u."

mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py

@@ -16,7 +16,7 @@ class Name(Enum):
 
 class Units(Enum):
     eV = "eV"
-    rydberg = "rydberg"
+    Ry = "Ry"
     hartree = "hartree"
 
 

mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py

@@ -20,7 +20,7 @@ class Units(Enum):
 
 class Units32(Enum):
     eV = "eV"
-    rydberg = "rydberg"
+    Ry = "Ry"
     hartree = "hartree"
 
 

{mat3ra_esse-2025.4.3.post0.dist-info → mat3ra_esse-2025.4.15.post0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.4.3.post0
+Version: 2025.4.15.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE
@@ -29,7 +29,8 @@ License-File: LICENSE.md
 Requires-Dist: exabyte-json-include>=2023.12.23.post0
 Requires-Dist: jsonschema>=2.6.0
 Provides-Extra: dev
-Requires-Dist: datamodel-code-generator>=0.25.5; extra == "dev"
+Requires-Dist: datamodel-code-generator==0.28.5; extra == "dev"
+Requires-Dist: pre-commit>=4.1.0; extra == "dev"
 Provides-Extra: tests
 Requires-Dist: coverage[toml]>=5.3; extra == "tests"
 Requires-Dist: parameterized>=0.9.0; extra == "tests"