xtb

qcengine/programs/dftd_ng.py

@@ -105,16 +105,16 @@ def compute(self, input_model: AtomicInput, config: TaskConfig) -> AtomicResult:
             input_data["keywords"]["level_hint"] = level_hint
 
         # dftd4 speaks qcsk.v1
-        input_model = qcelemental.models.v1.AtomicInput(**input_data)
+        input_model_v1 = qcelemental.models.v1.AtomicInput(**input_data)
 
         # Run the Harness
-        output = run_qcschema(input_model)
+        output_v1 = run_qcschema(input_model_v1)
 
         # d4 qcschema interface stores error in Result model
-        if not output.success:
-            return FailedOperation(input_data=input_data, error=output.error.model_dump())
+        if not output_v1.success:
+            return FailedOperation(input_data=input_data, error=output_v1.error.model_dump())
 
-        output = output.convert_v(2)
+        output = output_v1.convert_v(2, external_input_data=input_model)
 
         if "info" in output.extras:
             qcvkey = output.extras["info"]["fctldash"].upper()
@@ -126,14 +126,14 @@ def compute(self, input_model: AtomicInput, config: TaskConfig) -> AtomicResult:
         if qcvkey:
             calcinfo[f"{qcvkey} DISPERSION CORRECTION ENERGY"] = energy
 
-        if output.driver == "gradient":
+        if output.input_data.driver == "gradient":
             gradient = output.return_result
             calcinfo["CURRENT GRADIENT"] = gradient
             calcinfo["DISPERSION CORRECTION GRADIENT"] = gradient
             if qcvkey:
                 calcinfo[f"{qcvkey} DISPERSION CORRECTION GRADIENT"] = gradient
 
-        if output.keywords.get("pair_resolved", False):
+        if output.input_data.keywords.get("pair_resolved", False):
             pw2 = output.extras["dftd4"]["additive pairwise energy"]
             pw3 = output.extras["dftd4"]["non-additive pairwise energy"]
             assert abs(pw2.sum() + pw3.sum() - energy) < 1.0e-8, f"{pw2.sum()} + {pw3.sum()} != {energy}"

qcengine/programs/tests/test_dftd4.py

@@ -74,6 +74,7 @@ def test_dftd4_task_tpss_m02(schema_versions, request):
             },
         },
         driver="gradient",
+        extras={"mymsg": "will I pass through the calc?"},
     )
 
     atomic_input = checkver_and_convert(atomic_input, request.node.name, "pre")
@@ -82,6 +83,11 @@ def test_dftd4_task_tpss_m02(schema_versions, request):
 
     assert atomic_result.success
     assert pytest.approx(atomic_result.return_result, abs=thr) == return_result
+    if "v2" in request.node.name:
+        assert "will I pass" in atomic_result.input_data.extras.get("mymsg", "no key!"), "input extras roundtrip fail"
+        assert "mymsg" not in atomic_result.extras.get("mymsg", "no key!"), "input extras wrongly present in result"
+    else:
+        assert "will I pass" in atomic_result.extras.get("mymsg", "no key!"), "input extras roundtrip fail"
 
 
 @using("dftd4")

qcengine/programs/xtb.py

@@ -66,15 +66,12 @@ def compute(self, input_data: AtomicInput, config: TaskConfig) -> AtomicResult:
         from xtb.qcschema.harness import run_qcschema
 
         # Run the Harness
-        input_data = input_data.convert_v(1)
-        output = run_qcschema(input_data)
+        input_data_v1 = input_data.convert_v(1)
+        output_v1 = run_qcschema(input_data_v1)
 
         # xtb qcschema interface stores error in Result model
-        if not output.success:
-            return FailedOperation(input_data=input_data, error=output.error.model_dump())
+        if not output_v1.success:
+            return FailedOperation(input_data=input_data, error=output_v1.error.model_dump())
 
-        output = output.convert_v(2)
-
-        # Make sure all keys from the initial input spec are sent along
-        output.extras.update(input_data.extras)
+        output = output_v1.convert_v(2, external_input_data=input_data)
         return output

qcengine/tests/test_harness_canonical.py

@@ -113,7 +113,11 @@ def test_compute_gradient(program, model, keywords, schema_versions, request):
         assert isinstance(ret.return_result, np.ndarray)
         assert len(ret.return_result.shape) == 2
         assert ret.return_result.shape[1] == 3
-        assert "mytag" in ret.extras, ret.extras
+        if "v2" in request.node.name:
+            assert "mytag" in ret.input_data.extras, ret.input_data.extras
+            assert "mytag" not in ret.extras, "input extras wrongly present in result"
+        else:
+            assert "mytag" in ret.extras, ret.extras
 
 
 @pytest.mark.parametrize("program, model, keywords", _canonical_methods_qcsk_basis)