make neighbour cut off optional in PES exploration

simphony · Sep 14, 2023 · eae9a28 · eae9a28
1 parent cbadd3f
commit eae9a28
Show file tree

Hide file tree

Showing 2 changed files with 11 additions and 10 deletions.
diff --git a/osp/dictionaries/ams/co_pt111_meso.json b/osp/dictionaries/ams/co_pt111_meso.json
@@ -6,7 +6,6 @@
         "n_expeditions": 30,
         "n_explorers": 4,
         "max_energy": 2.0,
-        "max_distance": 3.8,
         "random_seed": 100, 
         "fixed_region":"surface", 
         "reference_region": "surface",

diff --git a/osp/models/multiscale/co_pt111_meso.py b/osp/models/multiscale/co_pt111_meso.py
@@ -67,8 +67,8 @@ class PESExploration:
                                        By default an appropriate number of explorers are executed in parallel.""",
     )
     max_energy: confloat(gt=0.0) = Field(2.0, description="Maximum energy in eV")
-    max_distance: confloat(gt=0.0) = Field(
-        3.8, description="Maximum distance cutoff from neighbors in Ångström"
+    max_distance: Optional[confloat(gt=0.0)] = Field(
+        None, description="Maximum distance cutoff from neighbors in Ångström"
     )
     random_seed: conint(ge=1) = Field(100, description="Random seed.")
     fixed_region: str = Field("surface", description="Fixed region of lattice.")
@@ -131,12 +131,6 @@ def _make_model(self):
         max_energy.add(energy_value, rel=emmo.hasQuantityValue)
         max_energy.add(energy_unit, rel=emmo.hasReferenceUnit)
 
-        max_distance = emmo.NeighborCutoff()
-        distance_value = emmo.Real(hasNumericalData=self.max_distance)
-        distance_unit = emmo.Ångström(hasSymbolData="Å")
-        max_distance.add(distance_value, rel=emmo.hasQuantityValue)
-        max_distance.add(distance_unit, rel=emmo.hasReferenceUnit)
-
         ref_region = emmo.ReferenceRegion(hasSymbolData=self.reference_region)
         random_seed = emmo.RandomSeed(hasNumericalData=self.random_seed)
 
@@ -149,12 +143,20 @@ def _make_model(self):
             forcefield,
             num_explorers,
             max_energy,
-            max_distance,
             ref_region,
             random_seed,
             symmetry_check,
             rel=emmo.hasInput,
         )
+
+        if self.max_distance:
+            max_distance = emmo.NeighborCutoff()
+            distance_value = emmo.Real(hasNumericalData=self.max_distance)
+            distance_unit = emmo.Ångström(hasSymbolData="Å")
+            max_distance.add(distance_value, rel=emmo.hasQuantityValue)
+            max_distance.add(distance_unit, rel=emmo.hasReferenceUnit)
+        calculation.add(max_energy, rel=emmo.hasInput)
+
         return calculation
 
     @property