Qcel schema included

.github/workflows/tests.yml

@@ -10,7 +10,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.11", "3.12", "3.13", "3.14"]
+        python-version: ["3.11", "3.12", "3.13"]
 
     steps:
       - uses: actions/checkout@v4
@@ -23,8 +23,7 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install pytest jsonschema
-          pip install -e .
+          pip install -e ".[tests]"
 
       - name: Test with pytest
         run: make test

.gitignore

@@ -51,6 +51,7 @@ coverage.xml
 *.cover
 .hypothesis/
 .pytest_cache/
+.ruff_cache/
 
 # Translations
 *.mo

docs/source/examples.rst

@@ -12,7 +12,7 @@ Water MP2 Energy
 .. code:: python
 
   {
-    "schema_name": "qc_schema_output",
+    "schema_name": "qcschema_output",
     "schema_version": 1,
     "molecule": {
       "geometry": [
@@ -64,7 +64,7 @@ Water HF Gradient
 .. code:: python
 
   {
-    "schema_name": "qc_schema_output",
+    "schema_name": "qcschema_output",
     "schema_version": 1,
     "molecule": {
       "geometry": [

pyproject.toml

@@ -7,7 +7,7 @@ name = "qcschema"
 version = "1"
 description = "A schema for quantum chemistry"
 readme = "README.md"
-requires-python = ">3.11"
+requires-python = ">=3.11"
 dependencies = [
     "jsonschema",
     "pathlib2; python_version < '3.5'",
@@ -22,26 +22,19 @@ docs = [
 ]
 tests = [
     "pytest",
+    "qcelemental",
+    "qcmanybody",
 ]
 
 [project.urls]
 Homepage = "https://github.com/MolSSI/QCSchema"
 
 [tool.setuptools]
-packages = [
-    "qcschema",
-    "qcschema.data",
-    "qcschema.data.v1",
-    "qcschema.data.v2",
-    "qcschema.dev",
-    "qcschema.dev.properties",
-    "qcschema.dev.wavefunction",
-]
+packages = ["qcschema"]
 zip-safe = true
 
 [tool.setuptools.package-data]
-"qcschema.data.v1" = ["*.schema"]
-"qcschema.data.v2" = ["*.schema"]
+"qcschema" = ["**/*.schema"]
 
 [tool.ruff]
 line-length = 120
@@ -62,5 +55,13 @@ lint.ignore = [
 [tool.ruff.lint.isort]
 known-first-party = ["qcschema"]
 
-[tool.ruff.format]
-line-length = 120
+[tool.pytest.ini_options]
+testpaths = ["tests"]
+python_files = ["test_*.py"]
+python_classes = ["Test*"]
+python_functions = ["test_*"]
+addopts = "-v --tb=short"
+# Note: If you encounter "ModuleNotFoundError: No module named 'qcelemental.models._v1v2'"
+# from a pytest plugin, it means an external package has a pytest11 entry point that fails.
+# Run with: PYTEST_DISABLE_PLUGIN_AUTOLOAD=1 PYTHONPATH=. pytest tests/
+# See tests/conftest.py for more information.

qcschema/README.md

@@ -0,0 +1,85 @@
+# QCSchema — Quantum Chemistry Schema
+
+The core qcschema package.
+
+## Directory structure
+
+### `data/` — Generated JSON Schema documents
+Contains the generated JSON Schema files for all schema versions.
+
+- **`v1/`** — v1 JSON Schema documents (draft-04, frozen)
+  - Generated by `qcschema/v1/generate.py`
+  - `qcschema_input.schema` — Input specification
+  - `qcschema_molecule.schema` — Molecule structure
+  - `qcschema_output.schema` — Output specification
+
+- **`v2/`** — v1.5 enhanced JSON Schema documents (draft-04, frozen)
+  - Generated by `qcschema/v1_5/generate.py`
+  - Same three schema files as v1, with wavefunction support
+  - Version number: 2 (v1.5 is the v2 JSON Schema version)
+
+- **`qcelemental_v1/` and `qcelemental_v2/`** — Companion schema directories (dev-only)
+  - Will contain JSON Schema representations of qcelemental's pydantic models
+  - Generated by scripts in their respective directories (not shipped)
+
+### `v1/` — v1 schema generator
+Modular generator for v1 JSON Schema documents.
+
+- **`generate.py`** — Main entry point: `python -m qcschema.v1.generate`
+- **`generator/`** — Schema component modules (source of truth)
+  - `molecule.py` — Molecule schema definition
+  - `definitions.py` — Shared definitions (provenance, error, basis, etc.)
+  - `basis.py` — Basis set specifications
+  - `properties/` — Output property definitions
+
+### `v1_5/` — v1.5 schema generator
+Modular generator for v1.5 (v2) JSON Schema documents. Inherits from v1 and adds wavefunction.
+
+- **`generate.py`** — Main entry point: `python -m qcschema.v1_5.generate`
+  - Imports and extends `qcschema.v1.generate.build_v1_schemas()`
+  - Adds wavefunction support to output schema
+  - Updates version number to 2
+- **`generator/`** — v1.5-specific additions
+  - `wavefunction/` — Wavefunction schema definitions
+
+### `qcelemental_v1/` and `qcelemental_v2/` (future)
+Placeholders for qcelemental companion schema generation scripts.
+
+## Version naming
+
+- **v1**: Original QCSchema (version: 1)
+  - Frozen, JSON Schema draft-04
+- **v1.5 / v2**: Enhanced QCSchema (version: 2)
+  - Adds wavefunction support
+  - Frozen, JSON Schema draft-04
+  - Called "v1.5" in directory names, "v2" in version numbers
+- **Pydantic v2 API** (future): Separate Python object layer
+  - Will be built on pydantic v2
+  - Uses JSON Schema 2020-12
+
+## How schemas are generated
+
+Schemas are not hand-edited. To regenerate:
+
+```bash
+# Generate v1 schemas to qcschema/data/v1/
+python -m qcschema.v1.generate
+
+# Generate v1.5 schemas to qcschema/data/v2/
+python -m qcschema.v1_5.generate
+```
+
+The generators use modular component files in their respective `generator/` subdirectories. v1.5 inherits from v1 and extends it with wavefunction support.
+v1.5 is the longstanding state of the QCSchema repo from 2020-2026.
+
+## Public API
+
+See `validate.py` and `versions.py` for the main entry points:
+- `qcschema.get_schema(schema_type, version)` — Load a schema
+- `qcschema.validate(data, schema_type, version)` — Validate an instance
+
+## Notes
+
+- v1 and v1.5 schemas are frozen and protected (GOAL.md)
+- Schema files are minified JSON (single-line format)
+- Companion qcelemental schema generation is dev-only (not shipped)

qcschema/__init__.py

@@ -2,6 +2,6 @@
 The main init functions of the QC Schema project
 """
 
-from . import dev
-from .validate import validate
-from .versions import get_schema, list_versions
+from .validate import validate as validate
+from .versions import get_schema as get_schema
+from .versions import list_versions as list_versions