Change max number of atoms per elements in crystals

alexhernandezgarcia · Aug 25, 2023 · 75633c1 · 75633c1
1 parent 7499e8a
commit 75633c1
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/config/env/crystals/composition.yaml b/config/env/crystals/composition.yaml
@@ -11,7 +11,7 @@ elements: 5
 min_atoms: 2
 max_atoms: 20
 min_atom_i: 1
-max_atom_i: 10
+max_atom_i: 16
 space_group: null
 do_charge_check: False
 do_spacegroup_check: True

diff --git a/gflownet/envs/crystals/composition.py b/gflownet/envs/crystals/composition.py
@@ -34,7 +34,7 @@ def __init__(
         min_atoms: int = 2,
         max_atoms: int = 20,
         min_atom_i: int = 1,
-        max_atom_i: int = 10,
+        max_atom_i: int = 16,
         oxidation_states: Optional[Dict] = None,
         alphabet: Optional[Dict] = None,
         required_elements: Optional[Union[Tuple, List]] = (),