Remove additional_retrieve_list info

The additional_retrieve_list option is now available as inputs.metadata.options.additional_retrieve_list since AiiDA 1.6.0.
ezpzbz · May 16, 2023 · 1253b39 · 1253b39
1 parent ca8a98c
commit 1253b39
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Showing 3 changed files with 2 additions and 10 deletions.
diff --git a/aiida_orca/calculations/orca_orca.py b/aiida_orca/calculations/orca_orca.py
@@ -122,7 +122,6 @@ def prepare_for_submission(self, folder: Folder) -> CalcInfo:
 
         # Retrieve list
         calcinfo.retrieve_list = [self._OUTPUT_FILE, self._HESSIAN_FILE, self._RELAX_COORDS_FILE]
-        calcinfo.retrieve_list += settings.pop('additional_retrieve_list', [])
         return calcinfo
 
     def _write_input_file(self, parameters: Dict, folder: Folder, filename: str) -> None:

diff --git a/examples/example_0.py b/examples/example_0.py
@@ -48,9 +48,7 @@ def example_opt(orca_code, nproc, submit=True):
     builder.parameters = parameters
     builder.code = orca_code
 
-    builder.settings = {
-        'additional_retrieve_list': ['aiida.gbw'],
-    }
+    builder.metadata.options.additional_retrieve_list = ['aiida.gbw']
     # 'withmpi' needs to be always set to False even for parallel
     # calculations, because ORCA uses mpirun internally.
     builder.metadata.options.withmpi = False

diff --git a/tests/calculations/test_orca.py b/tests/calculations/test_orca.py
@@ -13,16 +13,11 @@ def test_default(generate_calc_job, generate_inputs_orca, file_regression):
     entry_point_name = 'orca.orca'
 
     inputs = generate_inputs_orca()
-    # pylint: disable=protected-access
-    inputs['settings'] = {'additional_retrieve_list': [OrcaCalculation._GBW_FILE]}
     calc_info, dirpath = generate_calc_job(entry_point_name, inputs)
 
     # pylint: disable=protected-access
     cmdline_params = [OrcaCalculation._INPUT_FILE]
-    retrieve_list = [
-        OrcaCalculation._OUTPUT_FILE, OrcaCalculation._GBW_FILE, OrcaCalculation._HESSIAN_FILE,
-        OrcaCalculation._RELAX_COORDS_FILE
-    ]
+    retrieve_list = [OrcaCalculation._OUTPUT_FILE, OrcaCalculation._HESSIAN_FILE, OrcaCalculation._RELAX_COORDS_FILE]
     filenames_written = [OrcaCalculation._INPUT_FILE, OrcaCalculation._INPUT_COORDS_FILE]
 
     # Check the attributes of the returned `CalcInfo`