Feat/sigma-tau-extraction (#50)

Added sigma & tau to the history for analysis

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

* **New Features**
* Extended analysis evaluation to track and record maximum stress and
maximum shear values during each iteration cycle, providing enhanced
data metrics and more detailed performance insights for comprehensive
evaluation results.

* **Chores**
* Version bump to 3.1.7: Updated package version across all
configuration files, citation metadata, and user documentation.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Author: pillowbeast

CITATION.cff

@@ -8,7 +8,7 @@ authors:
 - family-names: "Weissgraeber"
   given-names: "Philipp"
   orcid: "https://orcid.org/0000-0001-8320-8672"
-version: 3.1.6
+version: 3.1.7
 date-released: 2021-12-30
 identifiers:
   - description: Collection of archived snapshots of all versions of WEAC

demo/demo.ipynb

@@ -13,7 +13,7 @@
    "id": "695bafcb",
    "metadata": {},
    "source": [
-    "Note that instructions in this notebook refer to **release v3.1.6.** Please make sure you are running the latest version of weac using\n",
+    "Note that instructions in this notebook refer to **release v3.1.7.** Please make sure you are running the latest version of weac using\n",
     "\n",
     "```bash\n",
     "pip install -U weac\n",

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "weac"
-version = "3.1.6"
+version = "3.1.7"
 authors = [{ name = "2phi GbR", email = "mail@2phi.de" }]
 description = "Weak layer anticrack nucleation model"
 readme = "README.md"
@@ -126,7 +126,7 @@ ignore = [
 ]
 
 [tool.bumpversion]
-current_version = "3.1.6"
+current_version = "3.1.7"
 
 [[tool.bumpversion.files]]
 filename = "pyproject.toml"

src/weac/__init__.py

@@ -2,4 +2,4 @@
 WEAC - Weak Layer Anticrack Nucleation Model
 """
 
-__version__ = "3.1.6"
+__version__ = "3.1.7"

src/weac/analysis/criteria_evaluator.py

@@ -8,7 +8,7 @@
 import logging
 import time
 import warnings
-from dataclasses import dataclass
+from dataclasses import dataclass, field
 
 # Third party imports
 import numpy as np
@@ -32,14 +32,37 @@
 
 @dataclass
 class CoupledCriterionHistory:
-    """Stores the history of the coupled criterion evaluation."""
+    """
+    Stores the history of the coupled criterion evaluation.
+
+    Attributes:
+    -----------
+    skier_weights : list[float]
+        Skier weights evaluated during the iteration.
+    crack_lengths : list[float]
+        Crack lengths evaluated during the iteration.
+    incr_energies : list[np.ndarray]
+        Incremental energy release rates for each evaluated state.
+    sigma_maxs : list[float]
+        Maximum normal stress values in kPa for each evaluated state.
+    tau_maxs : list[float]
+        Maximum shear stress values in kPa for each evaluated state.
+    g_deltas : list[float]
+        Fracture toughness envelope values for each evaluated state.
+    dist_maxs : list[float]
+        Maximum distances to the stress envelope for each evaluated state.
+    dist_mins : list[float]
+        Minimum distances to the stress envelope for each evaluated state.
+    """
 
-    skier_weights: list[float]
-    crack_lengths: list[float]
-    incr_energies: list[np.ndarray]
-    g_deltas: list[float]
-    dist_maxs: list[float]
-    dist_mins: list[float]
+    skier_weights: list[float] = field(default_factory=list)
+    crack_lengths: list[float] = field(default_factory=list)
+    incr_energies: list[np.ndarray] = field(default_factory=list)
+    sigma_maxs: list[float] = field(default_factory=list)
+    tau_maxs: list[float] = field(default_factory=list)
+    g_deltas: list[float] = field(default_factory=list)
+    dist_maxs: list[float] = field(default_factory=list)
+    dist_mins: list[float] = field(default_factory=list)
 
 
 @dataclass
@@ -441,7 +464,7 @@ def evaluate_coupled_criterion(
                 inc_energy[1], inc_energy[2], system.weak_layer
             )
 
-            history_data = CoupledCriterionHistory([], [], [], [], [], [])
+            history_data = CoupledCriterionHistory()
             analyzer.print_call_stats(
                 message="evaluate_coupled_criterion Call Statistics"
             )
@@ -466,7 +489,7 @@ def evaluate_coupled_criterion(
         crack_length = 1.0
         dist_ERR_envelope = 1000
         g_delta = 0
-        history = CoupledCriterionHistory([], [], [], [], [], [])
+        history = CoupledCriterionHistory()
         iteration_count = 0
         skier_weight = initial_critical_skier_weight * 1.005
         min_skier_weight = 1e-6
@@ -542,6 +565,8 @@ def evaluate_coupled_criterion(
             history.skier_weights.append(skier_weight)
             history.crack_lengths.append(crack_length)
             history.incr_energies.append(incr_energy)
+            history.sigma_maxs.append(np.max(sigma_kPa))
+            history.tau_maxs.append(np.max(tau_kPa))
             history.g_deltas.append(g_delta)
             history.dist_maxs.append(max_dist_stress)
             history.dist_mins.append(min_dist_stress)

tests/analysis/test_criteria_evaluator.py

@@ -224,6 +224,13 @@ def test_evaluate_coupled_criterion_full_run(self):
         )
         self.assertIsInstance(results, CoupledCriterionResult)
         self.assertGreater(results.critical_skier_weight, 0)
+        self.assertIsNotNone(results.history)
+        history = results.history
+        assert history is not None
+        self.assertEqual(len(history.sigma_maxs), len(history.skier_weights))
+        self.assertGreater(len(history.sigma_maxs), 0)
+        self.assertEqual(len(history.tau_maxs), len(history.skier_weights))
+        self.assertGreater(len(history.tau_maxs), 0)
 
     def test_evaluate_SteadyState(self):
         """Test the evaluate_SteadyState method."""