Reverting MPCules PR #926 (#1106)

* Revert "Merge pull request #926 from espottesmith/query_restructure"

This reverts commit 69adac5, reversing
changes made to 7ded807.

* regenerate enums after mpcules PR revert

* [automated commit] update calc type enums

* molecules: rm StringRepQuery

---------

Co-authored-by: github-actions <[email protected]>

.gitignore

@@ -117,6 +117,6 @@ emmet/scripts/token.json
 
 Error_Record
 
-# Emmet autogenerated enums
+# emmet autogenerated enums
 # emmet-core/emmet/core/vasp/calc_types/enums.py
 # emmet-core/emmet/core/qchem/calc_types/enums.py

emmet-api/emmet/api/routes/molecules/association/resources.py

@@ -14,15 +14,14 @@
 from emmet.api.routes.molecules.molecules.query_operators import (
     FormulaQuery,
     ChemsysQuery,
-    CompositionElementsQuery,
+    ElementsQuery,
     ChargeSpinQuery,
     DeprecationQuery,
     MultiTaskIDQuery,
     MultiMPculeIDQuery,
     FindMoleculeQuery,
     CalcMethodQuery,
     HashQuery,
-    StringRepQuery,
 )
 
 from emmet.api.core.global_header import GlobalHeaderProcessor
@@ -53,12 +52,11 @@ def mol_assoc_resource(assoc_store):
             MultiMPculeIDQuery(),
             FormulaQuery(),
             ChemsysQuery(),
-            CompositionElementsQuery(),
+            ElementsQuery(),
             ChargeSpinQuery(),
             MultiTaskIDQuery(),
             CalcMethodQuery(),
             HashQuery(),
-            StringRepQuery(),
             DeprecationQuery(),
             NumericQuery(model=MoleculeDoc),
             PaginationQuery(),

emmet-api/emmet/api/routes/molecules/bonds/query_operators.py

@@ -14,11 +14,11 @@ def query(
         bond_type: Optional[str] = Query(
             None, description="Bond type of interest; e.g. C-O for carbon-oxygen bonds."
         ),
-        bond_length_max: Optional[float] = Query(
+        max_bond_length: Optional[float] = Query(
             None,
             description="Maximum value for the bond lengths in the molecule.",
         ),
-        bond_length_min: Optional[float] = Query(
+        min_bond_length: Optional[float] = Query(
             None,
             description="Minimum value for the bond lengths in the molecule.",
         ),
@@ -39,10 +39,10 @@ def query(
             key: dict()  # type: ignore
         }  # type: ignore
 
-        if bond_length_max is not None:
-            crit[key]["$lte"] = bond_length_max
-        if bond_length_min is not None:
-            crit[key]["$gte"] = bond_length_min
+        if max_bond_length is not None:
+            crit[key]["$lte"] = max_bond_length
+        if min_bond_length is not None:
+            crit[key]["$gte"] = min_bond_length
 
         # If no max or min, just make sure bond type exists
         if len(crit[key]) == 0:

emmet-api/emmet/api/routes/molecules/bonds/resources.py

@@ -11,7 +11,7 @@
     ExactCalcMethodQuery,
     FormulaQuery,
     ChemsysQuery,
-    CompositionElementsQuery,
+    ElementsQuery,
     ChargeSpinQuery,
 )
 from emmet.api.routes.molecules.utils import MethodQuery, MultiPropertyIDQuery
@@ -28,7 +28,7 @@ def bonding_resource(bonds_store):
             ExactCalcMethodQuery(),
             FormulaQuery(),
             ChemsysQuery(),
-            CompositionElementsQuery(),
+            ElementsQuery(),
             ChargeSpinQuery(),
             MethodQuery(),
             MultiPropertyIDQuery(),

emmet-api/emmet/api/routes/molecules/metal_binding/query_operators.py

@@ -15,64 +15,64 @@ def query(
             None,
             description="Element symbol for coordinated metal, e.g. 'Li' for lithium or 'Mg' for magnesium",
         ),
-        metal_partial_charge_min: Optional[float] = Query(
+        min_metal_partial_charge: Optional[float] = Query(
             None, description="Minimum metal partial charge."
         ),
-        metal_partial_charge_max: Optional[float] = Query(
+        max_metal_partial_charge: Optional[float] = Query(
             None, description="Maximum metal partial charge."
         ),
-        metal_partial_spin_min: Optional[float] = Query(
+        min_metal_partial_spin: Optional[float] = Query(
             None,
             description="Minimum metal partial spin (only meaningful for open-shell systems).",
         ),
-        metal_partial_spin_max: Optional[float] = Query(
+        max_metal_partial_spin: Optional[float] = Query(
             None,
             description="Maximum metal partial spin (only meaningful for open-shell systems).",
         ),
-        metal_assigned_charge_min: Optional[float] = Query(
+        min_metal_assigned_charge: Optional[float] = Query(
             None,
             description="Minimum charge of the metal, determined by analyzing partial charges/spins.",
         ),
-        metal_assigned_charge_max: Optional[float] = Query(
+        max_metal_assigned_charge: Optional[float] = Query(
             None,
             description="Maximum charge of the metal, determined by analyzing partial charges/spins.",
         ),
-        metal_assigned_spin_min: Optional[Union[int, float]] = Query(
+        min_metal_assigned_spin: Optional[Union[int, float]] = Query(
             None,
             description="Minimum spin multiplicity of the metal, determined by analyzing partial spins.",
         ),
-        metal_assigned_spin_max: Optional[Union[int, float]] = Query(
+        max_metal_assigned_spin: Optional[Union[int, float]] = Query(
             None,
             description="Maximum spin multiplicity of the metal, determined by analyzing partial spins.",
         ),
-        number_coordinate_bonds_min: Optional[int] = Query(
+        min_number_coordinate_bonds: Optional[int] = Query(
             None, description="Minimum number of atoms coordinated to the metal."
         ),
-        number_coordinate_bonds_max: Optional[int] = Query(
+        max_number_coordinate_bonds: Optional[int] = Query(
             None, description="Maximum number of atoms coordinated to the metal."
         ),
-        binding_energy_min: Optional[float] = Query(
+        min_binding_energy: Optional[float] = Query(
             None, description="Minimum binding electronic energy (units: eV)"
         ),
-        binding_energy_max: Optional[float] = Query(
+        max_binding_energy: Optional[float] = Query(
             None, description="Maximum binding electronic energy (units: eV)"
         ),
-        binding_enthalpy_min: Optional[float] = Query(
+        min_binding_enthalpy: Optional[float] = Query(
             None, description="Minimum binding enthalpy (units: eV)"
         ),
-        binding_enthalpy_max: Optional[float] = Query(
+        max_binding_enthalpy: Optional[float] = Query(
             None, description="Maximum binding enthalpy (units: eV)"
         ),
-        binding_entropy_min: Optional[float] = Query(
+        min_binding_entropy: Optional[float] = Query(
             None, description="Minimum binding entropy (units: eV/K)"
         ),
-        binding_entropy_max: Optional[float] = Query(
+        max_binding_entropy: Optional[float] = Query(
             None, description="Maximum binding entropy (units: eV/K)"
         ),
-        binding_free_energy_min: Optional[float] = Query(
+        min_binding_free_energy: Optional[float] = Query(
             None, description="Minimum binding free energy (units: eV)"
         ),
-        binding_free_energy_max: Optional[float] = Query(
+        max_binding_free_energy: Optional[float] = Query(
             None, description="Maximum binding free energy (units: eV)"
         ),
     ) -> STORE_PARAMS:
@@ -83,23 +83,23 @@ def query(
 
         d = {
             "metal_partial_charge": [
-                metal_partial_charge_min,
-                metal_partial_charge_max,
+                min_metal_partial_charge,
+                max_metal_partial_charge,
             ],
-            "metal_partial_spin": [metal_partial_spin_min, metal_partial_spin_max],
+            "metal_partial_spin": [min_metal_partial_spin, max_metal_partial_spin],
             "metal_assigned_charge": [
-                metal_assigned_charge_min,
-                metal_assigned_charge_max,
+                min_metal_assigned_charge,
+                max_metal_assigned_charge,
             ],
-            "metal_assigned_spin": [metal_assigned_spin_min, metal_assigned_spin_max],
+            "metal_assigned_spin": [min_metal_assigned_spin, max_metal_assigned_spin],
             "number_coordinate_bonds": [
-                number_coordinate_bonds_min,
-                number_coordinate_bonds_max,
+                min_number_coordinate_bonds,
+                max_number_coordinate_bonds,
             ],
-            "binding_energy": [binding_energy_min, binding_energy_max],
-            "binding_enthalpy": [binding_enthalpy_min, binding_enthalpy_max],
-            "binding_entropy": [binding_entropy_min, binding_entropy_max],
-            "binding_free_energy": [binding_free_energy_min, binding_free_energy_max],
+            "binding_energy": [min_binding_energy, max_binding_energy],
+            "binding_enthalpy": [min_binding_enthalpy, max_binding_enthalpy],
+            "binding_entropy": [min_binding_entropy, max_binding_entropy],
+            "binding_free_energy": [min_binding_free_energy, max_binding_free_energy],
         }
 
         for entry in d:

emmet-api/emmet/api/routes/molecules/metal_binding/resources.py

@@ -8,7 +8,7 @@
     ExactCalcMethodQuery,
     FormulaQuery,
     ChemsysQuery,
-    CompositionElementsQuery,
+    ElementsQuery,
     ChargeSpinQuery,
 )
 from emmet.api.routes.molecules.metal_binding.query_operators import BindingDataQuery
@@ -26,7 +26,7 @@ def metal_binding_resource(metal_binding_store):
             ExactCalcMethodQuery(),
             FormulaQuery(),
             ChemsysQuery(),
-            CompositionElementsQuery(),
+            ElementsQuery(),
             ChargeSpinQuery(),
             MethodQuery(),
             BindingDataQuery(),