#11 flesh out pytest for geom_1 example

add numpy to pixi pytest environment

examples/geom_1/test_output.py

@@ -1,2 +1,18 @@
+import os
+from pathlib import Path
+import numpy as np
+import pytest
+
+
 def test_output():
-    assert True
+    # convert from script location to corresponding location in build directory
+    script_dir = Path(os.path.abspath(__file__)).parent
+    script_dir_parts = list(script_dir.parts)
+    script_dir_parts.insert(-2, "build")
+    script_build_dir = Path(*script_dir_parts)
+
+    assert script_build_dir.exists()
+    A = np.loadtxt(script_build_dir / "A", skiprows=1)
+    A_ref = np.loadtxt(script_build_dir / "A_ref", skiprows=1)
+    assert A.shape == A_ref.shape
+    assert A == pytest.approx(A_ref)

pixi.toml

@@ -17,12 +17,12 @@ depends-on = ["configure-athena", "build", "pytest"]
 [tasks.test]
 description = "Test SlaterGPU executable on a small molecular system"
 cwd = "build/examples/geom_1"
-cmd = "/export/SLURM/default/bin/srun -p zimA10 -N1 -n1 -c2 --gpus=1 ../sgpu.exe"
+cmd = "/export/SLURM/default/bin/srun -p zim2080 -N1 -n1 -c2 --gpus=1 ../sgpu.exe"
 
 [feature.pytest.tasks.pytest]
 description = "Invoke pytest to sanity check output from test task"
 depends-on = ["test"]
-cwd = "build/examples/geom_1"
+cwd = "examples/geom_1"
 cmd = "pytest"
 
 [feature.athena]
@@ -168,6 +168,7 @@ openmpi = "=3.1"
 
 [feature.pytest.dependencies]
 pytest = ">=8.3.3,<9"
+numpy = ">=2.1.3,<3"
 
 [environments]
 athena = {features = ["athena"]}