xtb and mrchem

qcengine/programs/tests/test_mrchem.py

@@ -5,12 +5,12 @@
 from qcelemental.testing import compare_values
 
 import qcengine as qcng
-from qcengine.testing import using
+from qcengine.testing import checkver_and_convert, schema_versions, using
 
 
 @pytest.fixture
-def h2o():
-    return qcel.models.Molecule(
+def h2o(schema_versions):
+    return schema_versions[0].Molecule(
         geometry=[[0, 0, -0.1250], [-1.4375, 0, 1.0250], [1.4375, 0, 1.0250]],
         symbols=["O", "H", "H"],
         connectivity=[[0, 1, 1], [0, 2, 1]],
@@ -29,14 +29,16 @@ def fh():
 
 
 @using("mrchem")
-def test_energy(h2o):
+def test_energy(h2o, schema_versions, request):
+    models, _ = schema_versions
+
     mr_kws = {
         "world_prec": 1.0e-3,
         "world_size": 6,
         "world_unit": "bohr",
     }
 
-    inp = qcel.models.AtomicInput(
+    inp = models.AtomicInput(
         molecule=h2o,
         driver="energy",
         model={
@@ -45,7 +47,9 @@ def test_energy(h2o):
         keywords=mr_kws,
     )
 
+    inp = checkver_and_convert(inp, request.node.name, "pre")
     res = qcng.compute(inp, "mrchem", raise_error=True, return_dict=True)
+    res = checkver_and_convert(res, request.node.name, "post")
 
     # Make sure the calculation completed successfully
     assert compare_values(-76.4546307, res["return_result"], atol=1e-3)
@@ -63,14 +67,16 @@ def test_energy(h2o):
 
 
 @using("mrchem")
-def test_dipole(h2o):
+def test_dipole(h2o, schema_versions, request):
+    models, _ = schema_versions
+
     mr_kws = {
         "world_prec": 1.0e-3,
         "world_size": 6,
         "world_unit": "bohr",
     }
 
-    inp = qcel.models.AtomicInput(
+    inp = models.AtomicInput(
         molecule=h2o,
         driver="properties",
         model={
@@ -79,7 +85,9 @@ def test_dipole(h2o):
         keywords=mr_kws,
     )
 
+    inp = checkver_and_convert(inp, request.node.name, "pre")
     res = qcng.compute(inp, "mrchem", raise_error=True, return_dict=True)
+    res = checkver_and_convert(res, request.node.name, "post")
 
     # Make sure the calculation completed successfully
     assert compare_values([-3.766420e-07, 0.0, 0.720473], res["return_result"]["dipole_moment"]["dip-1"], atol=1e-3)

qcengine/programs/tests/test_xtb.py

@@ -46,9 +46,9 @@ def test_xtb_task_gfn1xtb_m01(schema_versions, request):
         driver="gradient",
     )
 
-    atomic_input = checkver_and_convert(atomic_input, request.name, "pre")
+    atomic_input = checkver_and_convert(atomic_input, request.node.name, "pre")
     atomic_result = qcng.compute(atomic_input, "xtb")
-    atomic_result = checkver_and_convert(atomic_result, request.name, "post")
+    atomic_result = checkver_and_convert(atomic_result, request.node.name, "post")
 
     assert atomic_result.success
     assert pytest.approx(atomic_result.return_result, abs=thr) == return_result
@@ -91,9 +91,9 @@ def test_xtb_task_gfn1xtb_m02(schema_versions, request):
         },
     )
 
-    atomic_input = checkver_and_convert(atomic_input, request.name, "pre")
+    atomic_input = checkver_and_convert(atomic_input, request.node.name, "pre")
     atomic_result = qcng.compute(atomic_input, "xtb")
-    atomic_result = checkver_and_convert(atomic_result, request.name, "post")
+    atomic_result = checkver_and_convert(atomic_result, request.node.name, "post")
 
     assert atomic_result.success
     assert pytest.approx(atomic_result.return_result, abs=thr) == return_result
@@ -135,9 +135,9 @@ def test_xtb_task_gfn1xtb_m03(schema_versions, request):
         },
     )
 
-    atomic_input = checkver_and_convert(atomic_input, request.name, "pre")
+    atomic_input = checkver_and_convert(atomic_input, request.node.name, "pre")
     atomic_result = qcng.compute(atomic_input, "xtb")
-    atomic_result = checkver_and_convert(atomic_result, request.name, "post")
+    atomic_result = checkver_and_convert(atomic_result, request.node.name, "post")
 
     assert atomic_result.success
     assert pytest.approx(atomic_result.return_result, abs=thr) == return_result
@@ -179,9 +179,9 @@ def test_xtb_task_gfn1xtb_m04(schema_versions, request):
         driver="properties",
     )
 
-    atomic_input = checkver_and_convert(atomic_input, request.name, "pre")
+    atomic_input = checkver_and_convert(atomic_input, request.node.name, "pre")
     atomic_result = qcng.compute(atomic_input, "xtb")
-    atomic_result = checkver_and_convert(atomic_result, request.name, "post")
+    atomic_result = checkver_and_convert(atomic_result, request.node.name, "post")
 
     assert atomic_result.success
     assert pytest.approx(atomic_result.return_result["dipole"], abs=thr) == return_result["dipole"]
@@ -203,9 +203,9 @@ def test_xtb_task_gfn1xtb_m05(schema_versions, request):
         driver="energy",
     )
 
-    atomic_input = checkver_and_convert(atomic_input, request.name, "pre")
+    atomic_input = checkver_and_convert(atomic_input, request.node.name, "pre")
     atomic_result = qcng.compute(atomic_input, "xtb")
-    atomic_result = checkver_and_convert(atomic_result, request.name, "post")
+    atomic_result = checkver_and_convert(atomic_result, request.node.name, "post")
 
     assert atomic_result.success
     assert pytest.approx(atomic_result.return_result, abs=thr) == return_result
@@ -245,9 +245,9 @@ def test_xtb_task_gfn2xtb_m01(schema_versions, request):
         driver="gradient",
     )
 
-    atomic_input = checkver_and_convert(atomic_input, request.name, "pre")
+    atomic_input = checkver_and_convert(atomic_input, request.node.name, "pre")
     atomic_result = qcng.compute(atomic_input, "xtb")
-    atomic_result = checkver_and_convert(atomic_result, request.name, "post")
+    atomic_result = checkver_and_convert(atomic_result, request.node.name, "post")
 
     assert atomic_result.success
     assert pytest.approx(atomic_result.return_result, abs=thr) == return_result