Update test_lj_recipes.py

Quantum-Accelerators · Feb 28, 2024 · ccf1fdd · ccf1fdd
1 parent 269e96e
commit ccf1fdd
Showing 1 changed file with 20 additions and 0 deletions.
diff --git a/tests/core/recipes/lj_recipes/test_lj_recipes.py b/tests/core/recipes/lj_recipes/test_lj_recipes.py
@@ -93,3 +93,23 @@ def test_freq_job(tmp_path, monkeypatch):
     assert len(output["results"]["vib_freqs"]) == 3 * len(atoms) - 6
     assert len(output["parameters_thermo"]["vib_freqs"]) == 3 * len(atoms) - 6
     assert output["parameters_thermo"]["n_imag"] == 0
+
+def test_freq_job_threads(tmp_path, monkeypatch):
+    monkeypatch.chdir(tmp_path)
+
+    SETTINGS.CHDIR = False
+
+    atoms = molecule("H2O")
+
+    output = freq_job(relax_job(atoms)["atoms"])
+    assert output["natoms"] == len(atoms)
+    assert output["parameters"]["epsilon"] == 1.0
+    assert output["parameters"]["sigma"] == 1.0
+    assert output["parameters"]["rc"] == 3
+    assert output["parameters"]["ro"] == 0.66 * 3
+    assert len(output["results"]["vib_freqs_raw"]) == 3 * len(atoms)
+    assert len(output["results"]["vib_freqs"]) == 3 * len(atoms) - 6
+    assert len(output["parameters_thermo"]["vib_freqs"]) == 3 * len(atoms) - 6
+    assert output["parameters_thermo"]["n_imag"] == 0
+
+    SETTINGS.CHDIR = True