From 4673824c3d9ad24629dee99e2b9f1d4d04c2b82b Mon Sep 17 00:00:00 2001 From: Kyle D Miller Date: Mon, 18 Mar 2024 17:01:04 -0500 Subject: [PATCH] added missing arguments to return statements and updated function description to reflect now returning splitters in get_transition() --- pyxtal/__init__.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/pyxtal/__init__.py b/pyxtal/__init__.py index 4027fdcc..ede32ce2 100644 --- a/pyxtal/__init__.py +++ b/pyxtal/__init__.py @@ -2210,13 +2210,14 @@ def get_transition(self, ref_struc, d_tol=1.0, d_tol2=0.3, N_images=2, max_path= - displacements: - cell translation: - the list of space groups along the path + - the list of splitters along the path """ #ref_struc.sort_sites_by_numIons() #self.sort_sites_by_numIons() paths = self.group.search_subgroup_paths(ref_struc.group.number) if len(paths) == 0: print("No valid paths between the structure pairs") - return None, None, None, None + return None, None, None, None, None else: Skipped = len(paths) - max_path if Skipped > 0: paths = paths[:max_path] #sample(paths, max_path) @@ -2239,7 +2240,7 @@ def get_transition(self, ref_struc, d_tol=1.0, d_tol2=0.3, N_images=2, max_path= (strucs, disp, tran, count, sps) = r if strucs is not None: if strucs[-1].disp < d_tol2: #stop - return strucs, disp, tran, p0 + return strucs, disp, tran, p0, sps else: good_ds.append(strucs[-1].disp) good_disps.append(disp)