@mat3ra/esse 2024.3.25-6 → 2024.4.8-0

package/.pre-commit-config.yaml

@@ -3,18 +3,31 @@ repos:
     rev: 2023.6.13
     hooks:
       - id: ruff
-        exclude: ^src/py/mat3ra/esse/data
+        exclude: ^src/py/mat3ra/esse/data|^dist*
       - id: black
-        exclude: ^src/py/mat3ra/esse/data
+        exclude: ^src/py/mat3ra/esse/data|^dist*
   - repo: local
     hooks:
+      # Note: only python 3.8.12 is tested for the model generation
       - id: generate-python-modules
         name: Regenerate data modules classes from static assets
         # yamllint disable rule:line-length
         entry: |
-          bash -c 'if ! [ "$(git diff --cached --name-only | grep -e "example|schema")" ]; then echo "Skipping model generation because static files were not changed."; exit 0; fi'
-          bash -c 'python build_schemas.py'
-        # yamllint enable rule:line-length
+          bash -c 'if ! [ "$(git diff --cached --name-only | grep "schema/")" ]; then echo "Skipping model generation because schemas were not changed."; exit 0; fi && \
+            datamodel-codegen \
+                --input ./dist/js/schema/ \
+                --input-file-type jsonschema \
+                --output ./dist/py \
+                --output-model-type pydantic_v2.BaseModel \
+                --use-field-description \
+                --use-double-quotes \
+                --enable-version-header \
+                --use-title-as-name \
+                --class-name ESSE \
+                --disable-timestamp && \
+            # Move 3rd party modules to a separate directory with a PEP8 compliant name
+            rm -rf ./dist/py/third_party && \
+            mv ./dist/py/3pse ./dist/py/third_party'
         language: system
         pass_filenames: false
         verbose: true

package/build_schemas.py

@@ -58,4 +58,3 @@ for example in EXAMPLES:
     Path(full_path).parent.mkdir(parents=True, exist_ok=True)
     with open(full_path, "w") as f:
         f.write(json.dumps(example, sort_keys=True, indent=4, separators=(",", ": ")))
-

package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/atoms.json

@@ -1,7 +1,8 @@
 {
     "$id": "3pse/db/nist-jarvis/2024.3.13/atoms",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "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",
+    "title": "NIST JARVIS Atoms schema",
+    "description": "NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",
     "type": "object",
     "additionalProperties": false,
     "properties": {

package/dist/js/schema/3pse/db/nist_jarvis/2024.3.13/db_entry.json

@@ -1,13 +1,15 @@
 {
     "$id": "3pse/db/nist-jarvis/2024.3.13/db-entry",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "NIST J.A.R.V.I.S. db entry schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",
+    "title": "NIST JARVIS Atoms schema",
+    "description": "NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",
     "type": "object",
     "additionalProperties": true,
     "properties": {
         "atoms": {
             "$schema": "http://json-schema.org/draft-07/schema#",
-            "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",
+            "title": "NIST JARVIS Atoms schema",
+            "description": "NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571",
             "type": "object",
             "additionalProperties": false,
             "properties": {