Merge pull request #93 from pyscal/fix_89

Fix 89
pyscal · Apr 19, 2024 · 564dd1f · 564dd1f
2 parents d81f518 + 1df9c04
commit 564dd1f
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diff --git a/atomrdf/graph.py b/atomrdf/graph.py
@@ -1137,6 +1137,8 @@ def get_system_from_sample(self, sample):
         sys = System()
         sys.box = cell_vectors
         sys.atoms = at
+        sys.sample = sample
+        sys.graph = self
         return sys
 
     def to_file(self, sample, filename=None, format="poscar"):

diff --git a/tests/test_graph.py b/tests/test_graph.py
@@ -117,6 +117,7 @@ def test_extract_sample():
 
 	struct = kg.get_system_from_sample(struct_Fe.sample)
 	assert len(struct.atoms.positions) == 2
+	assert struct.graph is not None
 
 	kg.to_file(struct_Fe.sample, filename='POSCAR')
 	assert os.path.exists('POSCAR')