From 4079268e94845e055375a1a6e70a4c26933c7ff5 Mon Sep 17 00:00:00 2001 From: Junfeng Qiao Date: Wed, 14 Oct 2020 19:03:31 +0200 Subject: [PATCH 1/2] Remove duplicate line of setting cmdline arguments --- aiida_quantumespresso/calculations/__init__.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/aiida_quantumespresso/calculations/__init__.py b/aiida_quantumespresso/calculations/__init__.py index 5bae32f4a..7056395b3 100644 --- a/aiida_quantumespresso/calculations/__init__.py +++ b/aiida_quantumespresso/calculations/__init__.py @@ -207,8 +207,6 @@ def prepare_for_submission(self, folder): # is replaced by mpirun ... pw.x ... -in aiida.in # in the scheduler, _get_run_line, if cmdline_params is empty, it # simply uses < calcinfo.stin_name - calcinfo.cmdline_params = (list(cmdline_params) + ['-in', self.metadata.options.input_filename]) - codeinfo = datastructures.CodeInfo() codeinfo.cmdline_params = (list(cmdline_params) + ['-in', self.metadata.options.input_filename]) codeinfo.stdout_name = self.metadata.options.output_filename From 77d6dbd8b2a56cd9c78ad8df7c4ac58adf5ba14c Mon Sep 17 00:00:00 2001 From: Junfeng Qiao Date: Wed, 14 Oct 2020 21:04:50 +0200 Subject: [PATCH 2/2] Update tests for CodeInfo cmdline_params (#585) --- tests/calculations/test_pw.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/tests/calculations/test_pw.py b/tests/calculations/test_pw.py index 604a544ba..331464c4d 100644 --- a/tests/calculations/test_pw.py +++ b/tests/calculations/test_pw.py @@ -24,7 +24,8 @@ def test_pw_default(fixture_sandbox, generate_calc_job, generate_inputs_pw, file # Check the attributes of the returned `CalcInfo` assert isinstance(calc_info, datastructures.CalcInfo) - assert sorted(calc_info.cmdline_params) == sorted(cmdline_params) + assert isinstance(calc_info.codes_info[0], datastructures.CodeInfo) + assert sorted(calc_info.codes_info[0].cmdline_params) == sorted(cmdline_params) assert sorted(calc_info.local_copy_list) == sorted(local_copy_list) assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) assert sorted(calc_info.retrieve_temporary_list) == sorted(retrieve_temporary_list) @@ -76,7 +77,8 @@ def test_pw_ibrav( # Check the attributes of the returned `CalcInfo` assert isinstance(calc_info, datastructures.CalcInfo) - assert sorted(calc_info.cmdline_params) == sorted(cmdline_params) + assert isinstance(calc_info.codes_info[0], datastructures.CodeInfo) + assert sorted(calc_info.codes_info[0].cmdline_params) == sorted(cmdline_params) assert sorted(calc_info.local_copy_list) == sorted(local_copy_list) assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) assert sorted(calc_info.retrieve_temporary_list) == sorted(retrieve_temporary_list)