#476 #470 Add unit test for -of option (online lindemann calculation …

…per frame)

tests/test_example/test_cli.py

@@ -28,7 +28,7 @@ def test_all_flags_multiprocess():
 
 def test_a_p_flags():
     trajectory = ["tests/test_example/459_02.lammpstrj"]
-    result_str = "lindemann index per"
+    result_str = "lindemann_index_per"
     for flag in [
         "-a",
         "-p",
@@ -45,7 +45,7 @@ def test_t_flag():
 
 def test_m_flag():
     flag = "-m"
-    res_str = "memory use: \nFlag -t (per_trj) will use 0.0034 GB\n\nFlag -ot (per_trj) will use 0.0008 GB\nFlag -f (per_frames) will use 0.0034 GB\nFlag -a (per_atoms) will use 0.0058 GB\n"
+    res_str = "\nFlag -t (per_trj) will use 0.0034 GB\nFlag -ot (per_trj) will use 0.0008 GB\nFlag -f (per_frames) will use 0.0034 GB\nFlag -of (per_frames) will use 0.0008 GB\nFlag -a (per_atoms) will use 0.0058 GB\n"
     trajectory = ["tests/test_example/459_02.lammpstrj"]
     single_process_and_multiprocess(trajectory, flag, res_str)
 

tests/test_example/test_numeric.py

@@ -1,7 +1,7 @@
 import numpy as np
 import pytest
 
-from lindemann.index import online_trj, per_atoms, per_frames, per_trj
+from lindemann.index import online_frames, online_trj, per_atoms, per_frames, per_trj
 from lindemann.trajectory import read
 
 "Testing the individal parts of the index module, its possible to change the test setup for individual modules"
@@ -81,6 +81,42 @@ def test_frames_middle(trajectory):
     assert np.isclose(linde_at_200_per_frames, linde_from_200_trj)
 
 
+@pytest.mark.parametrize(
+    ("trajectory", "lindemannindex"),
+    [
+        (
+            "tests/test_example/459_01.lammpstrj",
+            0.025923892565654555,
+        ),
+        (
+            "tests/test_example/459_02.lammpstrj",
+            0.026426709832984754,
+        ),
+    ],
+)
+def test_online_frames(trajectory, lindemannindex):
+    """Example test with parametrization."""
+    pipeline, data = read.trajectory(trajectory)
+    test_array = online_frames.calculate(pipeline, data)
+    assert np.isclose(test_array[-1], lindemannindex)
+
+
+@pytest.mark.parametrize(
+    ("trajectory"),
+    [
+        ("tests/test_example/459_01.lammpstrj"),
+        ("tests/test_example/459_02.lammpstrj"),
+    ],
+)
+def test_online_frames_middle(trajectory):
+    """Example test with parametrization."""
+    pipeline, data = read.trajectory(trajectory)
+    test_array = online_frames.calculate(pipeline, data)
+    linde_from_200_trj = online_trj.calculate(pipeline, data, 201)
+    linde_at_200_per_frames = test_array[200]
+    assert np.isclose(linde_at_200_per_frames, linde_from_200_trj)
+
+
 @pytest.mark.parametrize(
     ("trajectory", "lindemannindex"),
     [