mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.1.27.post0__py3-none-any.whl

mat3ra/esse/models/job/base.py

@@ -175,7 +175,7 @@ class ComputeArgumentsSchema(BaseModel):
 
 
 class EntityReferenceSchema(BaseModel):
-    field_id: Optional[str] = Field(None, alias="_id")
+    field_id: str = Field(..., alias="_id")
     """
     entity identity
     """
@@ -199,37 +199,6 @@ class ScopeTrackItem(BaseModel):
     scope: Optional[WorkflowScopeSchema] = Field(None, title="workflow scope schema")
 
 
-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 JobBaseSchema(BaseModel):
     rmsId: Optional[str] = None
     """
@@ -271,7 +240,6 @@ class JobBaseSchema(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/material/__init__.py

@@ -161,7 +161,7 @@ class LatticeSchema(BaseModel):
     """
 
 
-class Name128(Enum):
+class Name47(Enum):
     volume = "volume"
 
 
@@ -175,7 +175,7 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name129(Enum):
+class Name48(Enum):
     density = "density"
 
 
@@ -198,7 +198,7 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name130(Enum):
+class Name49(Enum):
     symmetry = "symmetry"
 
 
@@ -218,7 +218,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name131(Enum):
+class Name50(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -231,7 +231,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name132(Enum):
+class Name51(Enum):
     p_norm = "p-norm"
 
 
@@ -244,7 +244,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name133(Enum):
+class Name52(Enum):
     inchi = "inchi"
 
 
@@ -253,7 +253,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name134(Enum):
+class Name53(Enum):
     inchi_key = "inchi_key"
 
 
@@ -332,7 +332,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name135(Enum):
+class Name54(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -344,14 +344,14 @@ class Severity(Enum):
     error = "error"
 
 
-class ConsistencyCheck(BaseModel):
-    key: str
+class MaterialConsistencyCheckSchema(BaseModel):
+    name: Name54
     """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
+    Name of the consistency check that is performed, which is listed in an enum.
     """
-    name: Name135
+    key: str
     """
-    Name of the consistency check that is performed, which is listed in an enum.
+    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
     """
     severity: Severity
     """
@@ -395,6 +395,7 @@ class MaterialSchema(BaseModel):
     """
     Whether to work in the finite molecular picture (usually with atomic orbital basis)
     """
+    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -404,7 +405,6 @@ class MaterialSchema(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/material/consistency_check.py

@@ -0,0 +1,40 @@
+# generated by datamodel-codegen:
+#   filename:  material/consistency_check.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from enum import Enum
+
+from pydantic import BaseModel
+
+
+class Name(Enum):
+    default = "default"
+    atomsTooClose = "atomsTooClose"
+    atomsOverlap = "atomsOverlap"
+
+
+class Severity(Enum):
+    info = "info"
+    warning = "warning"
+    error = "error"
+
+
+class MaterialConsistencyCheckSchema(BaseModel):
+    name: Name
+    """
+    Name of the consistency check that is performed, which is listed in an enum.
+    """
+    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'
+    """
+    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.
+    """

mat3ra/esse/models/project.py

@@ -4,7 +4,6 @@
 
 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/derived_properties.py

@@ -25,7 +25,7 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name29(Enum):
+class Name13(Enum):
     density = "density"
 
 
@@ -48,7 +48,7 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name30(Enum):
+class Name14(Enum):
     symmetry = "symmetry"
 
 
@@ -68,7 +68,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name31(Enum):
+class Name15(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -81,7 +81,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name32(Enum):
+class Name16(Enum):
     p_norm = "p-norm"
 
 
@@ -94,7 +94,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name33(Enum):
+class Name17(Enum):
     inchi = "inchi"
 
 
@@ -103,7 +103,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name34(Enum):
+class Name18(Enum):
     inchi_key = "inchi_key"
 
 

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

@@ -19,115 +19,115 @@ class ScalarSchema(BaseModel):
     value: float
 
 
-class Name190(Enum):
+class Name77(Enum):
     harris_foulkes = "harris_foulkes"
 
 
 class ScalarSchema6(BaseModel):
-    name: Optional[Name190] = None
+    name: Optional[Name77] = None
     value: float
 
 
-class Name191(Enum):
+class Name78(Enum):
     one_electron = "one_electron"
 
 
 class ScalarSchema7(BaseModel):
-    name: Optional[Name191] = None
+    name: Optional[Name78] = None
     value: float
 
 
-class Name192(Enum):
+class Name79(Enum):
     hartree = "hartree"
 
 
 class ScalarSchema8(BaseModel):
-    name: Optional[Name192] = None
+    name: Optional[Name79] = None
     value: float
 
 
-class Name193(Enum):
+class Name80(Enum):
     exchange = "exchange"
 
 
 class ScalarSchema9(BaseModel):
-    name: Optional[Name193] = None
+    name: Optional[Name80] = None
     value: float
 
 
-class Name194(Enum):
+class Name81(Enum):
     exchange_correlation = "exchange_correlation"
 
 
 class ScalarSchema10(BaseModel):
-    name: Optional[Name194] = None
+    name: Optional[Name81] = None
     value: float
 
 
-class Name195(Enum):
+class Name82(Enum):
     ewald = "ewald"
 
 
 class ScalarSchema11(BaseModel):
-    name: Optional[Name195] = None
+    name: Optional[Name82] = None
     value: float
 
 
-class Name196(Enum):
+class Name83(Enum):
     alphaZ = "alphaZ"
 
 
 class ScalarSchema12(BaseModel):
-    name: Optional[Name196] = None
+    name: Optional[Name83] = None
     value: float
 
 
-class Name197(Enum):
+class Name84(Enum):
     atomic_energy = "atomic_energy"
 
 
 class ScalarSchema13(BaseModel):
-    name: Optional[Name197] = None
+    name: Optional[Name84] = None
     value: float
 
 
-class Name198(Enum):
+class Name85(Enum):
     eigenvalues = "eigenvalues"
 
 
 class ScalarSchema14(BaseModel):
-    name: Optional[Name198] = None
+    name: Optional[Name85] = None
     value: float
 
 
-class Name199(Enum):
+class Name86(Enum):
     PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
 
 
 class ScalarSchema15(BaseModel):
-    name: Optional[Name199] = None
+    name: Optional[Name86] = None
     value: float
 
 
-class Name200(Enum):
+class Name87(Enum):
     PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
 
 
 class ScalarSchema16(BaseModel):
-    name: Optional[Name200] = None
+    name: Optional[Name87] = None
     value: float
 
 
-class Name201(Enum):
+class Name88(Enum):
     hartree_fock = "hartree_fock"
 
 
 class ScalarSchema17(BaseModel):
-    name: Optional[Name201] = None
+    name: Optional[Name88] = None
     value: float
 
 
-class Name202(Enum):
+class Name89(Enum):
     total_energy_contributions = "total_energy_contributions"
 
 
@@ -194,5 +194,5 @@ class TotalEnergyContributionsSchema(BaseModel):
     """
     hartree-fock contribution
     """
-    name: Optional[Name202] = None
+    name: Optional[Name89] = None
     units: Optional[Units] = None

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

@@ -37,12 +37,12 @@ class FunctionalGroupPatternSchema(BaseModel):
     """
 
 
-class Name139(Enum):
+class Name57(Enum):
     ring = "ring"
 
 
 class RingPatternSchema(BaseModel):
-    name: Optional[Name139] = None
+    name: Optional[Name57] = None
     atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
     """
     array of objects containing integer id each
@@ -50,12 +50,12 @@ class RingPatternSchema(BaseModel):
     isAromatic: Optional[bool] = None
 
 
-class Name140(Enum):
+class Name58(Enum):
     special_bond = "special_bond"
 
 
 class SpecialBondPatternSchema(BaseModel):
-    name: Optional[Name140] = None
+    name: Optional[Name58] = None
     atoms: Optional[List[AtomicId]] = Field(None, title="atomic ids")
     """
     array of objects containing integer id each

mat3ra/esse/models/property/base/__init__.py

@@ -159,37 +159,6 @@ class SystemTag(Enum):
     isBest = "isBest"
 
 
-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 SchemaOfBaseMaterialSPreliminaryProperty(BaseModel):
     slug: Optional[str] = None
     """
@@ -225,7 +194,6 @@ class SchemaOfBaseMaterialSPreliminaryProperty(BaseModel):
     entity identity
     """
     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/property/meta/__init__.py

@@ -159,37 +159,6 @@ class SystemTag(Enum):
     isBest = "isBest"
 
 
-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 SchemaOfMaterialSMetaProperties(BaseModel):
     slug: Optional[str] = None
     """
@@ -225,7 +194,6 @@ class SchemaOfMaterialSMetaProperties(BaseModel):
     entity identity
     """
     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/property/raw/__init__.py

@@ -159,37 +159,6 @@ class SystemTag(Enum):
     isBest = "isBest"
 
 
-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 SchemaOfMaterialSPreliminaryProperty(BaseModel):
     slug: Optional[str] = None
     """
@@ -225,7 +194,6 @@ class SchemaOfMaterialSPreliminaryProperty(BaseModel):
     entity identity
     """
     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/software/application.py

@@ -4,43 +4,11 @@
 
 from __future__ import annotations
 
-from enum import Enum
-from typing import List, Optional
+from typing import Optional
 
 from pydantic import BaseModel, ConfigDict, Field
 
 
-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 ApplicationSchemaBase(BaseModel):
     model_config = ConfigDict(
         extra="allow",
@@ -78,7 +46,6 @@ class ApplicationSchemaBase(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.