crossvib 0.1.0__py3-none-any.whl

crossvib/__init__.py

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+"""CrossVib — cross-environment vibrational normal-mode correlation and classification.
+
+Classifies vibrational modes from vibAnalysis (VMARD) ``.nma`` output — or directly
+from ORCA ``.hess`` files — and correlates modes between two calculations of the same
+chemical system in different environments (solvent, surface, method, oxidation state).
+
+The comparison uses a common internal-coordinate projection with a phase-aware signed
+overlap and a symmetrised Shannon mixing index, giving the identity-retention metric
+``P_ret = 1 - H_bar`` in [0, 1]. Because the basis is the *intersection* of internal
+coordinates after atom mapping, the analysis is independent of atom count — the
+signature capability for free-molecule vs. interacting-system comparisons.
+"""
+from __future__ import annotations
+
+from crossvib.core import main
+
+__all__ = ["main", "__version__"]
+__version__ = "0.1.0"

crossvib/__main__.py

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+"""Entry point for ``python -m crossvib``."""
+from __future__ import annotations
+
+import sys
+
+from crossvib.core import main
+
+if __name__ == "__main__":
+    sys.exit(main())