diff --git a/src/mofdscribe/featurizers/chemistry/aprdf.py b/src/mofdscribe/featurizers/chemistry/aprdf.py index 4045798d..7cbe7efc 100644 --- a/src/mofdscribe/featurizers/chemistry/aprdf.py +++ b/src/mofdscribe/featurizers/chemistry/aprdf.py @@ -111,14 +111,14 @@ def _featurize(self, s: Union[Structure, IStructure]) -> np.array: aprdfs = np.zeros((len(self.properties), len(self.aggregations), len(bins))) # todo: use numba to speed up - for i in range(len(s)): + for i, item in enumerate(s): for j in range(i + 1, len(s)): dist = s.get_distance(i, j) if dist < self.cutoff and dist > self.lower_lim: bin_idx = int((dist - self.lower_lim) // self.bin_size) for pi, prop in enumerate(self.properties): for ai, agg in enumerate(self.aggregations): - p0 = encode(s[i].specie, prop) + p0 = encode(item.specie, prop) p1 = encode(s[j].specie, prop) agg_func = AGGREGATORS[agg]