test component

qcmanybody/models/manybody_pydv1.py

@@ -518,7 +518,7 @@ class ManyBodyResult(SuccessfulResultBase):
     properties: ManyBodyResultProperties = Field(..., description=str(ManyBodyResultProperties.__doc__))
     component_properties: Dict[str, AtomicResultProperties] = Field(
         ...,
-        description="The total e/g/H/property results for each species computed. Keys contain modelchem, real and ghost information (e.g., `'[\"(auto)\", [2], [1, 2, 3]]'`). Array values, if present, are sized and shaped for the full supersystem.",
+        description="The key results for each subsystem species computed. Keys contain modelchem, real and ghost information (e.g., `'[\"(auto)\", [2], [1, 2, 3]]'`). Values are total e/g/H/property results. Array values, if present, are sized and shaped for the full supersystem.",
 
     )
     return_result: Union[float, Array[float], Dict[str, Any]] = Field(

qcmanybody/models/qcng_computer.py

@@ -741,6 +741,7 @@ def get_results(self, client: Optional["qcportal.FractalClient"] = None, externa
             ret_ptype = ret_energy if self.driver == "energy" else external_results.pop(f"ret_{self.driver.name}")
             ret_gradient = external_results.pop("ret_gradient", None)
             nbody_number = external_results.pop("nbody_number")
+            component_properties = external_results.pop("component_properties")
 
         # load QCVariables
         qcvars = {
@@ -845,11 +846,10 @@ def get_results(self, client: Optional["qcportal.FractalClient"] = None, externa
                 #'molecule': self.molecule,
                 # v2: 'properties': {**atprop.model_dump(), **properties},
                 'properties': {**atprop.dict(), **properties},
-                'component_data': {},  # TODO: fill this :-)
+                'component_properties': component_properties,
                 'provenance': provenance_stamp(__name__),
                 'extras': {
                     'qcvars': qcvars,
-#                    'component_results': component_results,
                 },
                 'return_result': ret_ptype,
                 'success': True,

qcmanybody/models/test_mbe_he4_singlelevel.py

@@ -18,6 +18,12 @@ def skprop(qcvar):
     return qcvars_to_manybodyproperties[qcvar]
 
 
+he4_refs_species = {
+    "NO": ('[\"(auto)\", [1, 2, 4], [1, 2, 4]]', -8.644153798224503),
+    "CP": ('[\"(auto)\", [1, 2, 4], [1, 2, 3, 4]]', -8.64425850181438),
+    "VM": ('[\"(auto)\", [1, 4], [1, 2, 4]]', -5.765439283351071),
+}
+
 he4_refs_conv = {
         "CP-CORRECTED TOTAL ENERGY THROUGH 1-BODY":           -11.530668717083888,
         "CP-CORRECTED TOTAL ENERGY THROUGH 2-BODY":           -11.522467757090013,
@@ -490,6 +496,10 @@ def test_nbody_he4_single(program, basis, keywords, mbe_keywords, anskey, bodyke
             assert qcv not in ret.extras["qcvars"]["nbody"], f"[y] {qcv=} wrongly present"
             assert getattr(ret.properties, skp) is None
 
+    if "3b" in kwdsln and not progln.endswith("df"):
+        k, v = he4_refs_species[anskey[:2]]
+        assert compare_values(v, ret.component_properties[k].return_energy, atol=atol, label=f"[h] species {k}")
+
     for qcv, ref in {
         "CURRENT ENERGY": ans,
     }.items():