From 49c3078a61fa000daac7ae9c6d8f961a4dbad687 Mon Sep 17 00:00:00 2001 From: "Haoyu (Daniel)" Date: Thu, 27 Feb 2025 19:38:06 +0100 Subject: [PATCH] add more tests --- tests/symmetry/test_structure.py | 17 +++++++++++++++-- 1 file changed, 15 insertions(+), 2 deletions(-) diff --git a/tests/symmetry/test_structure.py b/tests/symmetry/test_structure.py index 7326088a02b..5354a324adf 100644 --- a/tests/symmetry/test_structure.py +++ b/tests/symmetry/test_structure.py @@ -2,6 +2,7 @@ from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer from pymatgen.core import Lattice, Structure +from pymatgen.symmetry.structure import SymmetrizedStructure from pymatgen.util.testing import PymatgenTest @@ -15,8 +16,20 @@ def setUp(self): self.symm_structure = SpacegroupAnalyzer(self.structure).get_symmetrized_structure() - def test_as_dict(self): - self.assert_msonable(self.symm_structure) + def test_str_repr(self): + assert str(self.symm_structure) == repr(self.symm_structure) + assert "Reduced Formula: Fe" in str(self.symm_structure) + + def test_dict(self): + dct = self.symm_structure.as_dict() + + assert isinstance(SymmetrizedStructure.from_dict(dct), SymmetrizedStructure) def test_serialize(self): + self.assert_msonable(self.symm_structure) + self.symm_structure.to(fmt="json") + + def test_find_equivalent_sites(self): + site = self.symm_structure.sites[0] + assert self.symm_structure.find_equivalent_sites(site) == self.symm_structure.sites