proper calculator (#24)

.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 (3b or 4b))'"
+            pytest: "-k 'not (he4 and (3b or 4b) and not sio)'"
 
     name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
     runs-on: ${{ matrix.cfg.runs-on }}

qcmanybody/qcng_computer.py

@@ -47,7 +47,8 @@ def plan(self):
     # v2: )
     class Config:
         extra = "allow"
-        frozen = False
+        # v2: frozen = False
+        allow_mutation = True
 
 
 class AtomicComputerQCNG(BaseComputerQCNG):
@@ -155,8 +156,10 @@ class ManyBodyComputerQCNG(BaseComputerQCNG):
     )
     embedding_charges: Dict[int, List[float]] = Field(
         {},
-        description="Atom-centered point charges to be used on molecule fragments whose basis sets are not included in "
-            "the computation. Keys: 1-based index of fragment. Values: list of atom charges for that fragment.",
+        description="Atom-centered point charges to be used to speed up nbody-level convergence. Charges are placed on "
+        "molecule fragments whose basis sets are not included in the computation. (An implication is that charges aren't "
+        "invoked for bsse_type=cp.) Keys: 1-based index of fragment. Values: list of atom charges for that fragment.",
+        # TODO: enforce point charge sum == fragment_charges val
         json_schema_extra={
             "shape": ["nfr", "<varies: nat in ifr>"],
         },
@@ -190,7 +193,10 @@ class ManyBodyComputerQCNG(BaseComputerQCNG):
         description=ManyBodyKeywords.__fields__["supersystem_ie_only"].field_info.description,
     )
     task_list: Dict[str, Any] = {}  #MBETaskComputers] = {}
-    #qcmb_calculator: Optional[Any] = None
+    qcmb_calculator: Optional[Any] = Field(
+        None,
+        description="Low-level interface",
+    )
 
     # TODO @computed_field(description="Number of distinct fragments comprising full molecular supersystem.")
     @property
@@ -216,9 +222,10 @@ def set_bsse_type(cls, v: Any) -> List[BsseEnum]:
     # v2: def set_embedding_charges(cls, v: Any, info: FieldValidationInfo) -> Dict[int, List[float]]:
     def set_embedding_charges(cls, v, values): # -> Dict[int, List[float]]:
         print(f"hit embedding_charges validator with {v}", end="")
+        nfr = len(values["molecule"].fragments)
         # v2: if len(v) != info.data["nfragments"]:
-        if len(v) != len(values["molecule"].fragments):
-            raise ValueError(f"embedding_charges dict should have entries for each 1-indexed fragment ({len(values['molecule'].fragments)}).")
+        if len(v) != nfr:
+            raise ValueError(f"embedding_charges dict should have entries for each 1-indexed fragment ({nfr})")
 
         print(f" ... setting embedding_charges={v}")
         return v
@@ -396,7 +403,7 @@ def from_manybodyinput(cls, input_model: ManyBodyInput, build_tasks: bool = True
             specifications[mtd]["specification"].pop("schema_name", None)
             specifications[mtd]["specification"].pop("protocols", None)
 
-        calculator_cls = ManyBodyCalculator(
+        computer_model.qcmb_calculator = ManyBodyCalculator(
             computer_model.molecule,
             computer_model.bsse_type,
             comp_levels,
@@ -406,11 +413,11 @@ def from_manybodyinput(cls, input_model: ManyBodyInput, build_tasks: bool = True
         )
 
         if not build_tasks:
-            return computer_model, calculator_cls
+            return computer_model
 
         component_results = {}
 
-        for chem, label, imol in calculator_cls.iterate_molecules():
+        for chem, label, imol in computer_model.qcmb_calculator.iterate_molecules():
             inp = AtomicInput(molecule=imol, **specifications[chem]["specification"])
 
             if imol.extras.get("embedding_charges"):  # or test on self.embedding_charges ?
@@ -445,7 +452,7 @@ def from_manybodyinput(cls, input_model: ManyBodyInput, build_tasks: bool = True
         pprint.pprint(component_results, width=200)
 
         print("start to analyze")
-        analyze_back = calculator_cls.analyze(component_results)
+        analyze_back = computer_model.qcmb_calculator.analyze(component_results)
         analyze_back["nbody_number"] = len(component_results)
         print("\n<<<  (ZZ 3) QCEngine harness ManyBodyComputerQCNG.from_qcschema_ben analyze_back  >>>")
         pprint.pprint(analyze_back, width=200)
@@ -461,11 +468,6 @@ def compute(self, client: Optional["qcportal.FractalClient"] = None) -> None:
 
         NOTE: client logic removed (compared to psi4.driver.ManyBodyComputer)
         """
-# qcng:        from psi4.driver.p4util import banner
-
-# qcng:        info = "\n" + banner(f" ManyBody Computations ", strNotOutfile=True) + "\n"
-        #logger.info(info)
-
         for t in self.task_list.values():
             t.compute(client=client)
 

qcmanybody/tests/test_mbe_he4_multilevel.py

@@ -896,7 +896,8 @@ def test_count_he4_multi(mbe_keywords, ref_count, he_tetramer, request):
     atomic_spec = AtomicSpecification(model={"method": "mp2", "basis": "mybas"}, program="myqc", driver="energy")
     mbe_model = ManyBodyInput(specification={"specification": atomic_spec, "keywords": mbe_keywords, "driver": "energy"}, molecule=he_tetramer)
 
-    _, ret = ManyBodyComputerQCNG.from_manybodyinput(mbe_model, build_tasks=False)
+    ret = ManyBodyComputerQCNG.from_manybodyinput(mbe_model, build_tasks=False)
+    ret = ret.qcmb_calculator
 
     text, dcount = ret.format_calc_plan()
     assert compare_recursive(ref_count["all"], dcount, atol=1.e-6)

qcmanybody/tests/test_mbe_he4_singlelevel.py

@@ -708,7 +708,8 @@ def test_count_he4_single(mbe_keywords, ref_count, he_tetramer):
     atomic_spec = AtomicSpecification(model={"method": "mp2", "basis": "mybas"}, program="myqc", driver="energy")
     mbe_model = ManyBodyInput(specification={"specification": atomic_spec, "keywords": mbe_keywords, "driver": "energy"}, molecule=he_tetramer)
 
-    _, ret = ManyBodyComputerQCNG.from_manybodyinput(mbe_model, build_tasks=False)
+    ret = ManyBodyComputerQCNG.from_manybodyinput(mbe_model, build_tasks=False)
+    ret = ret.qcmb_calculator
 
     text, dcount = ret.format_calc_plan()
     assert compare_recursive(ref_count["all"], dcount, atol=1.e-6)

qcmanybody/tests/test_mbe_keywords.py

@@ -103,7 +103,7 @@ def test_mbe_rtd(mbe_data, driver, kws, ans):
     mbe_data["specification"]["keywords"] = kws
 
     input_model = ManyBodyInput(**mbe_data)
-    comp_model, _ = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
+    comp_model = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
 
     assert comp_model.driver == driver
     assert comp_model.return_total_data == ans
@@ -150,7 +150,7 @@ def test_mbe_level_bodies(mbe_data, kws, ans):
     mbe_data["specification"]["keywords"] = kws
 
     input_model = ManyBodyInput(**mbe_data)
-    comp_model, _ = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
+    comp_model = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
 
     assert comp_model.nfragments == 3
     assert comp_model.max_nbody == ans[0]
@@ -178,7 +178,7 @@ def test_mbe_level_5mer(mbe_data, kws, ans):
     mbe_data["specification"]["keywords"] = kws
 
     input_model = ManyBodyInput(**mbe_data)
-    comp_model, _ = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
+    comp_model = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
 
     assert comp_model.nfragments == 5
     assert comp_model.max_nbody == ans[0]
@@ -228,7 +228,7 @@ def test_mbe_bsse_type(mbe_data, kws, ans):
         return
 
     input_model = ManyBodyInput(**mbe_data)
-    comp_model, _ = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
+    comp_model = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
 
     assert comp_model.bsse_type == ans, f"{comp_model=} != {ans}"
 
@@ -256,7 +256,7 @@ def test_mbe_sie(mbe_data, kws, ans):
         return
 
     input_model = ManyBodyInput(**mbe_data)
-    comp_model, _ = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
+    comp_model = ManyBodyComputerQCNG.from_manybodyinput(input_model, build_tasks=False)
 
     assert comp_model.supersystem_ie_only == ans