diff --git a/moldocker/fitness/target.py b/moldocker/fitness/target.py index 16ae86c..07aad7b 100644 --- a/moldocker/fitness/target.py +++ b/moldocker/fitness/target.py @@ -10,7 +10,7 @@ class TargetFitness(Fitness): """Fitness function that optimizes a target property""" - def __init__(self, target=TARGET, tolerance=TOLERANCE): + def __init__(self, target=TARGET, tolerance=TOLERANCE, **kwargs): """ Args: target (float): target value for the property diff --git a/moldocker/samplers/voronoi.py b/moldocker/samplers/voronoi.py index c5d322d..731fa01 100644 --- a/moldocker/samplers/voronoi.py +++ b/moldocker/samplers/voronoi.py @@ -15,7 +15,7 @@ PROBE_RADIUS = 0.1 MIN_VORONOI_RADIUS = 3.0 -REMOVE_SPECIES = ["O"] +REMOVE_SPECIES = [] NUM_CLUSTERS = 10