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Remove duplicate line of setting cmdline arguments #585

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Oct 14, 2020
Merged

Remove duplicate line of setting cmdline arguments #585

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4079268
Remove duplicate line of setting cmdline arguments
qiaojunfeng Oct 14, 2020
77d6dbd
Update tests for CodeInfo cmdline_params (#585)
qiaojunfeng Oct 14, 2020
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2 changes: 0 additions & 2 deletions aiida_quantumespresso/calculations/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
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6 changes: 4 additions & 2 deletions tests/calculations/test_pw.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -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)
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