chore: add python model classes generation

.husky/pre-commit

@@ -9,6 +9,18 @@ then
   npm run transpile-and-build-assets
 fi
 
+if -d .venv/bin/activate
+then
+  echo "Python virtual environment not found. Running build scripts."
+  echo "Re-building JS and PY assets using JS script."
+  source .venv/bin/activate
+  # Note: resolved (no include statements) schemas have to exist by this time
+  datamodel-codegen --input ./dist/js/schema/ --input-file-type jsonschema --output ./dist/py --class-name ESSE --output-model-type pydantic_v2.BaseModel --use-field-description --use-double-quotes --enable-version-header --disable-timestamp --use-title-as-nam
+else
+  echo "Python virtual environment found. Create one in '.venv'."
+  exit 1
+fi
+
 npx lint-staged --allow-empty
 
 npm run lint:fix

.pre-commit-config.yaml

@@ -12,9 +12,7 @@ repos:
         name: Regenerate data modules classes from static assets
         # yamllint disable rule:line-length
         entry: |
-          bash -c 'if ! [ "$(git diff --cached --name-only | grep -e "example|schema")" ]; then echo "Skipping model generation because static files were not changed."; exit 0; fi'
-          bash -c 'python build_schemas.py'
-        # yamllint enable rule:line-length
+          bash -c 'datamodel-codegen --input ./dist/js/schema/ --input-file-type jsonschema --output ./dist/py --class-name ESSE --output-model-type pydantic_v2.BaseModel --use-field-description --use-double-quotes --enable-version-header --disable-timestamp --use-title-as-nam'
         language: system
         pass_filenames: false
         verbose: true

dist/py/3pse/db/nist_jarvis/2024.3.13/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/NIST_J/A/R/V/I/S/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/NIST_J/A/R/V/I/S/field_db_entry__atoms__key_schema/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/NIST_J/A/R/V/I/S/field_db_entry__atoms__key_schema/field_Based_on_https___figshare.py

@@ -0,0 +1,39 @@
+# generated by datamodel-codegen:
+#   filename:  3pse/db/nist_jarvis/2024.3.13/atoms.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel, ConfigDict, Field
+
+from ........ import ArrayOf3NumberElementsSchema
+
+
+class ComArticlesDatasetMonolayerDataForHeterostructure22344571(BaseModel):
+    model_config = ConfigDict(
+        extra="forbid",
+    )
+    lattice_mat: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, max_length=3, min_length=3)
+    """
+    Crystal lattice vectors as a 3x3 matrix, in Angstroms
+    """
+    coords: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, min_length=1)
+    """
+    Atomic coordinates for each atom in the unit cell
+    """
+    elements: Optional[List[str]] = Field(None, min_length=1)
+    """
+    Atomic elements for each atom in the unit cell in the same order as `coords`
+    """
+    abc: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
+    angles: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
+    cartesian: Optional[bool] = None
+    """
+    True if the coordinates are in Cartesian space, false if in fractional space
+    """
+    props: Optional[List[str]] = None
+    """
+    Additional properties for each of the atoms
+    """

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/NIST_J/A/R/V/I/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/NIST_J/A/R/V/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/NIST_J/A/R/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/NIST_J/A/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/NIST_J/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/atoms/__init__.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  3pse/db/nist_jarvis/2024.3.13/atoms.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Any, List
+
+from pydantic import Field, RootModel
+
+
+class ArrayOf3NumberElementsSchema(RootModel[List[Any]]):
+    root: List[Any] = Field(..., title="array of 3 number elements schema")

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/R/V/I/S/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/R/V/I/S/field_db_entry__atoms__key_schema/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/R/V/I/S/field_db_entry__atoms__key_schema/field_Based_on_https___figshare.py

@@ -0,0 +1,39 @@
+# generated by datamodel-codegen:
+#   filename:  3pse/db/nist_jarvis/2024.3.13/db_entry.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import List, Optional
+
+from pydantic import BaseModel, ConfigDict, Field
+
+from ........ import ArrayOf3NumberElementsSchema
+
+
+class ComArticlesDatasetMonolayerDataForHeterostructure22344571(BaseModel):
+    model_config = ConfigDict(
+        extra="forbid",
+    )
+    lattice_mat: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, max_length=3, min_length=3)
+    """
+    Crystal lattice vectors as a 3x3 matrix, in Angstroms
+    """
+    coords: Optional[List[ArrayOf3NumberElementsSchema]] = Field(None, min_length=1)
+    """
+    Atomic coordinates for each atom in the unit cell
+    """
+    elements: Optional[List[str]] = Field(None, min_length=1)
+    """
+    Atomic elements for each atom in the unit cell in the same order as `coords`
+    """
+    abc: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
+    angles: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="array of 3 number elements schema")
+    cartesian: Optional[bool] = None
+    """
+    True if the coordinates are in Cartesian space, false if in fractional space
+    """
+    props: Optional[List[str]] = None
+    """
+    Additional properties for each of the atoms
+    """

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/R/V/I/S/field_db_entry_schema/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/R/V/I/S/field_db_entry_schema/field_Based_on_https___figshare.py

@@ -0,0 +1,25 @@
+# generated by datamodel-codegen:
+#   filename:  3pse/db/nist_jarvis/2024.3.13/db_entry.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel, ConfigDict, Field
+
+from ..field_db_entry__atoms__key_schema import field_Based_on_https___figshare
+
+
+class ComArticlesDatasetMonolayerDataForHeterostructure22344571(BaseModel):
+    model_config = ConfigDict(
+        extra="allow",
+    )
+    atoms: Optional[field_Based_on_https___figshare.ComArticlesDatasetMonolayerDataForHeterostructure22344571] = Field(
+        None,
+        title="NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",
+    )
+    jid: Optional[str] = None
+    """
+    The id of the entry in the database, e.g. JVASP-677
+    """

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/R/V/I/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/R/V/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/R/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/A/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/NIST_J/__init__.py

@@ -0,0 +1,5 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5
+
+from __future__ import annotations

dist/py/3pse/db/nist_jarvis/2024.3.13/db_entry/__init__.py

@@ -0,0 +1,13 @@
+# generated by datamodel-codegen:
+#   filename:  3pse/db/nist_jarvis/2024.3.13/db_entry.json
+#   version:   0.25.5
+
+from __future__ import annotations
+
+from typing import Any, List
+
+from pydantic import Field, RootModel
+
+
+class ArrayOf3NumberElementsSchema(RootModel[List[Any]]):
+    root: List[Any] = Field(..., title="array of 3 number elements schema")

dist/py/3pse/file/applications/espresso/7.2/__init__.py

@@ -0,0 +1,3 @@
+# generated by datamodel-codegen:
+#   filename:  schema
+#   version:   0.25.5