multi tests

.github/workflows/ci.yml

@@ -27,7 +27,7 @@ jobs:
           - label: Py-max
             python-version: "3.12"
             runs-on: ubuntu-latest
-            pytest: "-k 'not (he4 and all)'"
+            pytest: "-k 'not (he4 and 4b)'"
 
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}

qcmanybody/builder.py

@@ -81,7 +81,7 @@ def build_nbody_compute_list(
 
     # Build up compute sets
     if "cp" in bsse_type:
-        # Everything is in full n-mer basis
+        # Everything is in counterpoise/nfr-mer basis
         basis_tuple = tuple(fragment_range)
 
         if supersystem_ie_only:
@@ -90,13 +90,18 @@ def build_nbody_compute_list(
                     cp_compute_list[nfragments].add((x, basis_tuple))
         else:
             for nb in nbodies:
+                # Note A.1: nb=1 is skipped because the nfr-mer-basis monomer
+                #   contributions cancel at 1-body. These skipped tasks will be
+                #   ordered anyways if higher bodies are requested. Monomers for
+                #   the purpose of total energies use monomer basis, not these
+                #   skipped tasks. See coordinating Note A.2 .
                 if nb > 1:
                     for sublevel in range(1, nb + 1):
                         for x in itertools.combinations(fragment_range, sublevel):
                             cp_compute_list[nb].add((x, basis_tuple))
 
     if "nocp" in bsse_type:
-        # Everything in monomer basis
+        # Everything in natural/n-mer basis
         if supersystem_ie_only:
             for sublevel in [1, nfragments]:
                 for x in itertools.combinations(fragment_range, sublevel):
@@ -121,8 +126,8 @@ def build_nbody_compute_list(
     if return_total_data and 1 in nbodies:
         # Monomers in monomer basis
         nocp_compute_list.setdefault(1, set())
-        for frag in range(1, nfragments + 1):
-            nocp_compute_list[1].add(((frag,), (frag,)))
+        for ifr in fragment_range:
+            nocp_compute_list[1].add(((ifr,), (ifr,)))
 
     if include_supersystem:
         # Add supersystem info to the compute list (nocp only)

qcmanybody/manybody.py

@@ -170,8 +170,8 @@ def _assemble_nbody_components(
         """
 
         # which level are we assembling?
-        delabled = [delabeler(k) for k in component_results.keys()]
-        mc_level_labels = {x[0] for x in delabled}
+        delabeled = [delabeler(k) for k in component_results.keys()]
+        mc_level_labels = {x[0] for x in delabeled}
 
         if len(mc_level_labels) != 1:
             raise RuntimeError(f"Multiple model chemistries passed into _assemble_nbody_components: {mc_level_labels}")
@@ -326,7 +326,14 @@ def _analyze(
             filtered_results = {k: v for k, v in property_results.items() if delabeler(k)[0] == mc_label}
 
             if not filtered_results:
-                raise RuntimeError(f"No data found for model chemistry {mc_label}")
+                if nbody_list == [1]:
+                    # Note A.2: Note A.1 holds, but for the special case of CP-only
+                    #   and rtd=False and multilevel with a separate level for
+                    #   1-body, the skipped tasks run afoul of sanity checks, so
+                    #   we'll add a dummy result.
+                    filtered_results = {labeler(mc_label, [1000], [1000]): shaped_zero(property_shape)}
+                else:
+                    raise RuntimeError(f"No data found for model chemistry {mc_label}")
 
             nb_component_results = self._assemble_nbody_components(property_label, filtered_results)
             mc_results[mc_label] = nb_component_results