Merge pull request #93 from TinkerTools/copilot/continue-phase-2-work

Phase 2: Pipeline stage decomposition framework

Author: leucinw

.gitignore

@@ -1,2 +1,6 @@
 __pycache__/
 __init__.py
+*.egg-info/
+__pycache__/
+.pytest_cache/
+poltype2.egg-info/

poltype/__init__.py

@@ -0,0 +1,14 @@
+"""
+poltype – typed, modular Poltype2 pipeline.
+
+Top-level re-exports for convenience::
+
+    from poltype import PoltypeConfig, Molecule
+"""
+
+from __future__ import annotations
+
+from poltype.config.schema import PoltypeConfig
+from poltype.molecule.molecule import Molecule
+
+__all__ = ["PoltypeConfig", "Molecule"]

poltype/config/__init__.py

@@ -0,0 +1,15 @@
+"""
+poltype.config – configuration schema and loading utilities.
+
+Re-exports the typed dataclasses and the ``load_config`` helper so
+callers can write::
+
+    from poltype.config import PoltypeConfig, load_config
+"""
+
+from __future__ import annotations
+
+from poltype.config.loader import load_config
+from poltype.config.schema import PoltypeConfig, QMConfig, ResourceConfig
+
+__all__ = ["PoltypeConfig", "QMConfig", "ResourceConfig", "load_config"]