Do not exit if exit_code is 0 (#11)

* Do not exit if exit_code is 0
* remove the calculator as it may not be JSON serializable

src/aiida_pythonjob/data/atoms.py

@@ -24,6 +24,9 @@ def __init__(self, value=None, **kwargs):
 
     @classmethod
     def atoms2dict(cls, atoms):
+        """Convert ASE Atoms to a dictionary."""
+        # we remove the calculator as it may not be JSON serializable
+        atoms.calc = None
         data = atoms2dict(atoms)
         data.pop("unique_id")
         keys = list(data.keys())

src/aiida_pythonjob/parsers/pythonjob.py

@@ -36,13 +36,14 @@ def parse(self, **kwargs):
                         top_level_output_list[i]["value"] = self.serialize_output(results[i], top_level_output_list[i])
                 elif isinstance(results, dict):
                     # pop the exit code if it exists
-                    exit_code = results.pop("exit_code", 0)
+                    exit_code = results.pop("exit_code", None)
                     if exit_code:
                         if isinstance(exit_code, dict):
                             exit_code = ExitCode(exit_code["status"], exit_code["message"])
                         elif isinstance(exit_code, int):
                             exit_code = ExitCode(exit_code)
-                        return exit_code
+                        if exit_code.status != 0:
+                            return exit_code
                     if len(top_level_output_list) == 1:
                         # if output name in results, use it
                         if top_level_output_list[0]["name"] in results:

tests/test_parser.py

@@ -96,6 +96,13 @@ def test_dict_result_only_show_one_output(fixture_localhost):
 
 
 def test_exit_code(fixture_localhost):
+    result = {"a": 1, "exit_code": {"status": 0, "message": ""}}
+    function_data = {"outputs": [{"name": "a"}]}
+    parser = create_parser(result, function_data)
+    exit_code = parser.parse()
+    assert exit_code is None
+    assert parser.outputs["a"] == 1
+    #
     result = {"exit_code": {"status": 1, "message": "error"}}
     function_data = {"outputs": [{"name": "a"}, {"name": "b"}, {"name": "c"}]}
     parser = create_parser(result, function_data)