Adds smoke tests for docker images

Adds smoke tests to verify basic functionality of ARC, Arkane, and RMG-Py within the Docker images.

These tests ensure that the core components can be imported and that the command-line interfaces are operational. It also checks basic execution capabilities of ARC/Arkane.

This provides a quick way to check the health of the docker images after building.

Author: calvinp0

dockerfiles/docker_tests/test_docker_smoke.py

@@ -0,0 +1,75 @@
+import pytest
+import subprocess
+import tempfile
+import pathlib
+import textwrap
+
+
+@pytest.mark.smoke
+def test_import_arc():
+    """Test that ARC can be imported in the docker image."""
+    try:
+        import arc
+        assert hasattr(arc, '__file__')
+    except ImportError as e:
+        pytest.fail(f"ImportError: {e}")
+
+
+@pytest.mark.smoke
+def test_arc_cli_help_runs():
+    """Test that ARC CLI help runs in the docker image."""
+    cmd = ["bash", "-lc", "micromamba run -n arc_env python -m ARC --help || true"]
+    p = subprocess.run(cmd, capture_output=True, text=True)
+    # Just ensure it executes and prints usage/help
+    assert "help" in (p.stdout + p.stderr).lower()
+
+
+@pytest.mark.smoke
+def test_arkane_cli_help_runs():
+    """Test that Arkane CLI help runs in the docker image."""
+    cmd = ["bash", "-lc","micromamba run -n rmg_env python -m arkane --help || true"]
+    p = subprocess.run(cmd, capture_output=True, text=True)
+    # Just ensure it executes and prints usage/help
+    assert "arkane" in (p.stdout + p.stderr).lower()
+
+
+@pytest.mark.smoke
+def test_arc_can_execute_arkane_minimal():
+    """Test that ARC can execute Arkane with a minimal input in the docker image."""
+    arkane_input = textwrap.dedent("""\
+    #!/usr/bin/env python
+    modelChemistry = 'wb97m-v/def2-tzvpd'  # irrelevant here, just parseable
+    useHinderedRotors = False
+    thermo('H2', 'H298')
+    """)
+    with tempfile.TemporaryDirectory() as td:
+        inp = pathlib.Path(td, "input.py")
+        inp.write_text(arkane_input)
+        # Call arkane via rmg_env the same way ARC would (subprocess)
+        cmd = ["bash", "-lc", f"micromamba run -n rmg_env python -m arkane {inp} || true"]
+        p = subprocess.run(cmd, capture_output=True, text=True)
+        # We only assert it runs and produces any Arkane header/output (no heavy calc)
+        assert "arkane" in (p.stdout + p.stderr).lower()
+
+
+@pytest.mark.smoke
+def test_rmgpy_imports():
+    """Test that RMG-Py can be imported in the docker image."""
+    code = r"""
+import importlib, sys
+m = importlib.import_module('rmgpy')
+print('rmgpy OK', getattr(m, '__version__', 'unknown'))
+"""
+    cmd = ["bash", "-lc", f"micromamba run -n rmg_env python - <<'PY'\n{code}\nPY"]
+    p = subprocess.run(cmd, capture_output=True, text=True)
+    assert p.returncode == 0, p.stderr
+    assert "rmgpy OK" in p.stdout
+
+
+@pytest.mark.smoke
+def test_rmg_cli_help_runs():
+    """Test that RMG CLI help runs in the docker image."""
+    cmd = ["bash", "-lc", "micromamba run -n rmg_env rmg --help || true"]
+    p = subprocess.run(cmd, capture_output=True, text=True)
+    # Just ensure it executes and prints usage/help
+    assert "rmg" in (p.stdout + p.stderr).lower()