dial back printing for v0.2.0 (#26)

* extras on atspec * suppress printing
MolSSI · May 13, 2024 · fedb968 · fedb968
1 parent 595f972
commit fedb968
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Showing 6 changed files with 20 additions and 123 deletions.
diff --git a/README.md b/README.md
@@ -1,7 +1,7 @@
 QCManyBody
 ==========
 
-<p align="center">
+<p align="left">
     <picture>
     <img alt="QCManyBody Logo" src="https://github.com/MolSSI/QCManyBody/blob/main/docs/logo.png" height="150px">
     </picture>

diff --git a/qcmanybody/models/manybody_input_pydv1.py b/qcmanybody/models/manybody_input_pydv1.py
@@ -33,6 +33,10 @@ class AtomicSpecification(ProtoModel):
         AtomicResultProtocols(),
         description=AtomicResultProtocols.__doc__,
     )
+    extras: Dict[str, Any] = Field(
+        {},
+        description="Additional information to bundle with the computation. Use for schema development and scratch space.",
+    )
 
 
 class ResultBase(ProtoModel):

diff --git a/qcmanybody/qcng_computer.py b/qcmanybody/qcng_computer.py
@@ -292,18 +292,15 @@ def nbodies_per_mc_level(self) -> List[List[Union[int, Literal["supersystem"]]]]
         # * below, process values of `levels`, which are modelchem strings, into kwargs specs
         nbodies_per_mc_level = []
         prev_body = 0
-        print("\nAAA", self.levels)
         for nb in self.levels:
             nbodies = []
-            print("BBB bfore", nb, nbodies, prev_body)
             if nb == "supersystem":
                 nbodies.append(nb)
             elif nb != (prev_body + 1):
                 for m in range(prev_body + 1, nb + 1):
                     nbodies.append(m)
             else:
                 nbodies.append(nb)
-            print("BBB after", nb, nbodies)
             nbodies_per_mc_level.append(nbodies)
             prev_body = nb  # formerly buggy `+= 1`
 
@@ -382,10 +379,10 @@ def from_manybodyinput(cls, input_model: ManyBodyInput, build_tasks: bool = True
         )
         nb_per_mc = computer_model.nbodies_per_mc_level
 
-        print("\n<<<  (ZZ 1) QCEngine harness ManyBodyComputerQCNG.from_qcschema_ben  >>>")
+        # print("\n<<<  (ZZ 1) QCEngine harness ManyBodyComputerQCNG.from_qcschema_ben  >>>")
         # v2: pprint.pprint(computer_model.model_dump(), width=200)
-        pprint.pprint(computer_model.dict(), width=200)
-        print(f"nbodies_per_mc_level={nb_per_mc}")
+        # pprint.pprint(computer_model.dict(), width=200)
+        # print(f"nbodies_per_mc_level={nb_per_mc}")
 
         comp_levels = {}
         for mc_level_idx, mtd in enumerate(computer_model.levels.values()):
@@ -450,14 +447,13 @@ def from_manybodyinput(cls, input_model: ManyBodyInput, build_tasks: bool = True
                     if v is not None:
                         component_properties[label][p] = v
 
-        print("\n<<<  (ZZ 2) QCEngine harness ManyBodyComputerQCNG.from_qcschema_ben component_properties  >>>")
-        pprint.pprint(component_properties, width=200)
+        # print("\n<<<  (ZZ 2) QCEngine harness ManyBodyComputerQCNG.from_qcschema_ben component_properties  >>>")
+        # pprint.pprint(component_properties, width=200)
 
-        print("start to analyze")
         analyze_back = computer_model.qcmb_calculator.analyze(component_properties)
         analyze_back["nbody_number"] = len(component_properties)
-        print("\n<<<  (ZZ 3) QCEngine harness ManyBodyComputerQCNG.from_qcschema_ben analyze_back  >>>")
-        pprint.pprint(analyze_back, width=200)
+        # print("\n<<<  (ZZ 3) QCEngine harness ManyBodyComputerQCNG.from_qcschema_ben analyze_back  >>>")
+        # pprint.pprint(analyze_back, width=200)
 
         return computer_model.get_results(external_results=analyze_back, component_results=component_results)
 
@@ -515,9 +511,9 @@ def get_results(self, external_results: Dict, component_results: Dict, client: O
 
 #        build_out(qcvars)
         atprop = build_manybodyproperties(qcvars["nbody"])
-        print("ATPROP")
+        # print("ATPROP")
         # v2: pp.pprint(atprop.model_dump())
-        pp.pprint(atprop.dict())
+        # pp.pprint(atprop.dict())
 
 #        output_data = {
 #            "schema_version": 1,
@@ -534,8 +530,8 @@ def get_results(self, external_results: Dict, component_results: Dict, client: O
 #
 #        # TODO all besides nbody may be better candidates for extras than qcvars. energy/gradient/hessian_body_dict in particular are too simple for qcvars (e.g., "2")
 
-        print("QCVARS PRESCREEN")
-        pp.pprint(qcvars)
+        # print("QCVARS PRESCREEN")
+        # pp.pprint(qcvars)
 
         for qcv, val in qcvars.items():
             if not isinstance(val, dict):
@@ -546,8 +542,8 @@ def get_results(self, external_results: Dict, component_results: Dict, client: O
 #        for k, val in component_results.items():
 #            val['molecule'] = val['molecule'].to_schema(dtype=2)
 
-        print("QCVARS")
-        pp.pprint(qcvars)
+        # print("QCVARS")
+        # pp.pprint(qcvars)
 
         nbody_model = ManyBodyResult(
             **{

diff --git a/qcmanybody/test_nbody_compute_list.py b/qcmanybody/test_nbody_compute_list.py
diff --git a/qcmanybody/tests/test_mbe_he4_singlelevel.py b/qcmanybody/tests/test_mbe_he4_singlelevel.py
@@ -169,7 +169,7 @@ def skprop(qcvar):
 ^\s+\[Eh\]                    \[Eh\]                  \[kcal/mol\]            \[Eh\]                  \[kcal/mol\]
 ^\s+1\s+-11.5306687\d+        0.0000000\d+        0.00\d+        0.0000000\d+        0.00\d+
 ^\s+2\s+-11.5224489\d+        0.0082197\d+        5.15\d+        0.0082197\d+        5.15\d+
-^\s+3\s+-11.5226845\d+        0.0079841\d+        5.01\d+       -0.0002356\d+       -0.14\d+
+^\s+3\s+-11.5226845\d+        0.0079841\d+        5.01\d+       -0.000235\d+       -0.14\d+
 ^\s+FULL/RTN\s+4\s+-11.5226215\d+        0.0080471\d+        5.04\d+        0.0000629\d+        0.03\d+
 """,
     "cp3b_tot": r"""

diff --git a/qcmanybody/utils.py b/qcmanybody/utils.py
@@ -317,7 +317,7 @@ def print_nbody_energy(
             info += f"""  {lbl:>11} {nb:3}        {"N/A":20}  {"N/A":20}  {"N/A":20}  {"N/A":20}  {"N/A":20}\n"""
 
     info += "\n"
-    print(info)
+    # print(info)
     return info