fix a bug in AgatCalculator

This bug will not affect model predictions and relaxed structures.
jzhang-github · Dec 19, 2023 · 3377e34 · 3377e34
1 parent 985c13a
commit 3377e34
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Showing 2 changed files with 4 additions and 1 deletion.
diff --git a/.spyproject/config/workspace.ini b/.spyproject/config/workspace.ini
@@ -4,7 +4,7 @@ save_data_on_exit = True
 save_history = True
 save_non_project_files = False
 project_type = 'empty-project-type'
-recent_files = ['agat\\test\\test.py', 'agat\\test\\test_graph_build_method.py']
+recent_files = ['agat\\test\\test.py']
 
 [main]
 version = 0.2.0

diff --git a/agat/app/app.py b/agat/app/app.py
@@ -104,6 +104,9 @@ def calculate(self, atoms=None, properties=None, system_changes=['positions', 'n
         if properties is None:
             properties = self.implemented_properties
 
+        if atoms is not None:
+            self.atoms = atoms.copy()
+
         # read graph
         graph, info = self.cg.get_graph(atoms)
         graph = graph.to(self.device)