debug(regression): dump vibrational matrices and eigenvalues

Author: harryswift01

.github/workflows/pr.yaml

@@ -96,6 +96,9 @@ jobs:
           python -m pip install -e .[testing]
 
       - name: Run fast regression tests (per system)
+        env:
+          CODEENTROPY_DEBUG_REGRESSION: "1"
+          CODEENTROPY_DEBUG_DIR: regression-debug
         run: |
           python -m pytest tests/regression \
             -m "not slow" \
@@ -112,6 +115,7 @@ jobs:
           name: quick-regression-failure-${{ matrix.system }}
           path: |
             .testdata/**
+            regression-debug/**
             /tmp/pytest-of-*/pytest-*/**
 
   docs:

CodeEntropy/entropy/nodes/vibrational.py

@@ -3,8 +3,10 @@
 from __future__ import annotations
 
 import logging
+import os
 from collections.abc import Mapping, MutableMapping
 from dataclasses import dataclass
+from pathlib import Path
 from typing import Any
 
 import numpy as np
@@ -264,6 +266,19 @@ def _compute_united_atom_entropy(
             tmat = torque_ua.get(key)
             flexible = flexible_ua.get(key)
 
+            if os.getenv("CODEENTROPY_DEBUG_REGRESSION") == "1":
+                debug_dir = Path(os.getenv("CODEENTROPY_DEBUG_DIR", "regression-debug"))
+                debug_dir.mkdir(parents=True, exist_ok=True)
+
+                np.save(
+                    debug_dir / f"ua_force_group{group_id}_res{res_id}.npy",
+                    np.asarray(fmat),
+                )
+                np.save(
+                    debug_dir / f"ua_torque_group{group_id}_res{res_id}.npy",
+                    np.asarray(tmat),
+                )
+
             pair = self._compute_force_torque_entropy(
                 ve=ve,
                 temp=temp,

CodeEntropy/entropy/vibrational.py

@@ -13,7 +13,9 @@
 from __future__ import annotations
 
 import logging
+import os
 from dataclasses import dataclass
+from pathlib import Path
 from typing import Any, Literal
 
 import numpy as np
@@ -123,6 +125,15 @@ def _entropy_components(
             Array of entropy components (J/mol/K) for each valid mode.
         """
         lambdas = self._matrix_eigenvalues(matrix)
+        if os.getenv("CODEENTROPY_DEBUG_REGRESSION") == "1":
+            debug_dir = Path(os.getenv("CODEENTROPY_DEBUG_DIR", "regression-debug"))
+            debug_dir.mkdir(parents=True, exist_ok=True)
+
+            idx = len(list(debug_dir.glob("eigenvalues_*.npy")))
+            np.save(
+                debug_dir / f"eigenvalues_{idx}_{matrix_type}.npy", np.asarray(lambdas)
+            )
+            np.save(debug_dir / f"matrix_{idx}_{matrix_type}.npy", np.asarray(matrix))
         logger.debug("lambdas: %s", lambdas)
         lambdas = self._convert_lambda_units(lambdas)
         logger.debug("lambdas converted units: %s", lambdas)