facebookresearch
diff --git a/‎src/fairchem/applications/fastcsp/core/utils/structure.py‎
Lines changed: 1 addition & 1 deletion b/‎src/fairchem/applications/fastcsp/core/utils/structure.py‎
Lines changed: 1 addition & 1 deletion
@@ -145,7 +145,7 @@ def extract_molecules(structure: Structure) -> list[Atoms]:
     )
     lattice = structure.lattice.matrix
     cart_coords = structure.cart_coords
-    species = [str(s) for s in structure.species]
+    species = [s.specie.symbol for s in structure.species]
 
     atoms_list: list[Atoms] = []
     for comp_id in range(int(labels.max()) + 1):
Original file line number	Diff line number	Diff line change
`@@ -145,7 +145,7 @@ def extract_molecules(structure: Structure) -> list[Atoms]:`
`145`	`145`	`)`
`146`	`146`	`lattice = structure.lattice.matrix`
`147`	`147`	`cart_coords = structure.cart_coords`
`148`		`- species = [str(s) for s in structure.species]`
	`148`	`+ species = [s.specie.symbol for s in structure.species]`
`149`	`149`
`150`	`150`	`atoms_list: list[Atoms] = []`
`151`	`151`	`for comp_id in range(int(labels.max()) + 1):`