def test_apply_transformation(self): s = self.get_structure("Li2O2") sd = [[True, True, True] for site in s.sites] bader = np.random.random(s.num_sites).tolist() site_props = {"selective_dynamics": sd, "bader": bader} trans = AddSitePropertyTransformation(site_props) manually_set = s.copy() for prop, value in site_props.items(): manually_set.add_site_property(prop, value) trans_set = trans.apply_transformation(s) for prop in site_props: self.assertArrayAlmostEqual(trans_set.site_properties[prop], manually_set.site_properties[prop])
def test_apply_transformation(self): s = self.get_structure("Li2O2") sd = [[True, True, True] for site in s.sites] bader = np.random.random(s.num_sites).tolist() site_props = {"selective_dynamics" : sd, "bader": bader} trans = AddSitePropertyTransformation(site_props) manually_set = s.copy() for prop, value in site_props.items(): manually_set.add_site_property(prop, value) trans_set = trans.apply_transformation(s) for prop in site_props: self.assertArrayAlmostEqual(trans_set.site_properties[prop], manually_set.site_properties[prop])