Add comprehensive unit tests for output_raw.py

tests/test_output_raw.py

@@ -0,0 +1,54 @@
+import unittest
+import numpy as np
+from src.pyiron_lammps.output_raw import (
+    to_amat,
+    parse_raw_dump_from_text,
+    parse_raw_lammps_log,
+)
+
+
+class TestOutputRaw(unittest.TestCase):
+    def test_to_amat_9_values(self):
+        result = to_amat([0, 1, 0, 0, 1, 0, 0, 1, 0])
+        self.assertEqual(result, [[1, 0, 0], [0, 1, 0], [0, 0, 1]])
+
+    def test_to_amat_6_values(self):
+        result = to_amat([0, 1, 0, 1, 0, 1])
+        self.assertEqual(result, [[1, 0, 0], [0, 1, 0], [0, 0, 1]])
+
+    def test_to_amat_invalid_values(self):
+        with self.assertRaises(ValueError):
+            to_amat([0, 1, 2, 3])
+
+    def test_parse_raw_dump_from_text_jagged(self):
+        data = parse_raw_dump_from_text("tests/static/jagged_dump/dump.out")
+        self.assertEqual(len(data["steps"]), 2)
+        self.assertEqual(data["natoms"], [1, 2])
+        self.assertEqual(len(data["cells"]), 2)
+        self.assertEqual(len(data["indices"]), 2)
+        self.assertEqual(len(data["forces"]), 2)
+        self.assertEqual(len(data["velocities"]), 2)
+        self.assertEqual(len(data["positions"]), 2)
+        self.assertEqual(len(data["unwrapped_positions"]), 2)
+        self.assertEqual(len(data["computes"]), 0)
+
+    def test_parse_raw_lammps_log_multiple_thermo(self):
+        df = parse_raw_lammps_log("tests/static/multiple_thermo/log.lammps")
+        self.assertEqual(len(df), 2)
+        self.assertIn("LogStep", df.columns)
+        self.assertEqual(df["LogStep"].nunique(), 2)
+
+    def test_parse_raw_lammps_log_no_pressure(self):
+        df = parse_raw_lammps_log("tests/static/no_pressure/log.lammps")
+        self.assertEqual(len(df), 1)
+        self.assertNotIn("Press", df.columns)
+
+    def test_parse_raw_dump_from_text_mean_fields(self):
+        data = parse_raw_dump_from_text("tests/static/mean_dump/dump.out")
+        self.assertEqual(len(data["steps"]), 1)
+        self.assertEqual(len(data["mean_forces"]), 1)
+        self.assertEqual(len(data["mean_velocities"]), 1)
+        self.assertEqual(len(data["mean_unwrapped_positions"]), 1)
+        self.assertIn("test", data["computes"])
+        self.assertEqual(len(data["mean_unwrapped_positions"]), 1)
+        self.assertEqual(len(data["computes"]["test"]), 1)