Fix cmdline in hp.settings

src/aiida_quantumespresso_hp/calculations/hp.py

@@ -244,7 +244,7 @@ def prepare_for_submission(self, folder):
  codeinfo = CodeInfo()
  codeinfo.code_uuid = self.inputs.code.uuid
  codeinfo.stdout_name = self.options.output_filename
- codeinfo.cmdline_params = (list(settings.pop('cmdline', [])) + ['-in', self.options.input_filename])
+ codeinfo.cmdline_params = (list(settings.pop('CMDLINE', [])) + ['-in', self.options.input_filename])
 
  calcinfo = CalcInfo()
  calcinfo.codes_info = [codeinfo]

src/aiida_quantumespresso_hp/workflows/hubbard.py

@@ -594,7 +594,6 @@ def inspect_hp(self):
  self.ctx.current_hubbard_structure = workchain.outputs.hubbard_structure
  self.report('meta convergence is switched off, so not checking convergence of Hubbard parameters.')
  self.ctx.is_converged = True
- return
 
  def check_convergence(self):
  """Check the convergence of the Hubbard parameters."""

tests/calculations/test_hp.py

@@ -47,6 +47,19 @@ def test_default(fixture_sandbox_folder, generate_calc_job, generate_inputs_hp,
  file_regression.check(input_written, encoding='utf-8', extension='.in')
 
 
+def test_settings(fixture_sandbox_folder, generate_calc_job, generate_inputs_hp):
+ """Test a default `HpCalculation` with `settings` in inputs."""
+ entry_point_name = 'quantumespresso.hp'
+
+ inputs = generate_inputs_hp()
+ cmdline_params = ['-nk', '4', '-nband', '2', '-ntg', '3', '-ndiag', '12']
+ inputs['settings'] = orm.Dict({'cmdline': cmdline_params})
+ calc_info = generate_calc_job(fixture_sandbox_folder, entry_point_name, inputs)
+
+ # Check that the command-line parameters are as expected.
+ assert calc_info.codes_info[0].cmdline_params == cmdline_params + ['-in', 'aiida.in']
+
+
 @pytest.mark.parametrize(('parameters', 'match'), (
  ({
  'nq1': 1

tests/workflows/protocols/hp/test_base.py

@@ -64,6 +64,7 @@ def test_settings_overrides(fixture_code):
  overrides = {'hp': {'settings': {'cmdline': ['--kickass-mode']}}}
  builder = HpBaseWorkChain.get_builder_from_protocol(code, overrides=overrides)
  assert builder.hp.settings['cmdline'] == ['--kickass-mode'] # pylint: disable=no-member
+ assert builder.hp.settings['parent_folder_symlink']
 
 
 def test_metadata_overrides(fixture_code):

tests/workflows/test_hubbard.py

@@ -208,7 +208,33 @@ def test_should_check_convergence(generate_workchain_hubbard, generate_inputs_hu
 
 
 @pytest.mark.usefixtures('aiida_profile')
-def test_outline(generate_workchain_hubbard, generate_inputs_hubbard, generate_scf_workchain_node):
+def test_outline_without_metaconvergence(
+ generate_workchain_hubbard, generate_inputs_hubbard, generate_hp_workchain_node
+):
+ """Test `SelfConsistentHubbardWorkChain` outline without metaconvergece.
+
+ We want to make sure the `outputs.hubbard_structure` is the last computed.
+ """
+ from aiida.orm import Bool
+ inputs = generate_inputs_hubbard()
+ inputs['meta_convergence'] = Bool(False)
+ process = generate_workchain_hubbard(inputs=inputs)
+
+ process.setup()
+
+ process.ctx.workchains_hp = [generate_hp_workchain_node()]
+ assert process.inspect_hp() is None
+ assert process.ctx.is_converged
+
+ process.run_results()
+ assert 'hubbard_structure' in process.outputs
+ assert process.outputs['hubbard_structure'] == process.ctx.workchains_hp[-1].outputs['hubbard_structure']
+
+
+@pytest.mark.usefixtures('aiida_profile')
+def test_outline(
+ generate_workchain_hubbard, generate_inputs_hubbard, generate_scf_workchain_node, generate_hp_workchain_node
+):
  """Test `SelfConsistentHubbardWorkChain` outline."""
  from aiida.orm import Bool
  inputs = generate_inputs_hubbard()
@@ -242,6 +268,15 @@ def test_outline(generate_workchain_hubbard, generate_inputs_hubbard, generate_s
  # assert 'workchains_hp' in process.ctx
  # assert len(process.ctx.workchains_hp) == 1
 
+ process.ctx.workchains_hp = [generate_hp_workchain_node()]
+ assert process.inspect_hp() is None
+ process.check_convergence()
+ assert process.ctx.is_converged
+
+ process.run_results()
+ assert 'hubbard_structure' in process.outputs
+ assert process.outputs['hubbard_structure'] == process.ctx.workchains_hp[-1].outputs['hubbard_structure']
+
 
 @pytest.mark.usefixtures('aiida_profile')
 def test_should_run_relax(generate_workchain_hubbard, generate_inputs_hubbard):
@@ -324,3 +359,15 @@ def test_relabel_check_convergence(
 
  process.check_convergence()
  assert not process.ctx.is_converged
+
+
+@pytest.mark.usefixtures('aiida_profile')
+def test_inspect_hp(generate_workchain_hubbard, generate_inputs_hubbard, generate_hp_workchain_node):
+ """Test `SelfConsistentHubbardWorkChain.inspect_hp`."""
+ from aiida_quantumespresso_hp.workflows.hubbard import SelfConsistentHubbardWorkChain as WorkChain
+ inputs = generate_inputs_hubbard()
+ process = generate_workchain_hubbard(inputs=inputs)
+ process.setup()
+ process.ctx.workchains_hp = [generate_hp_workchain_node(exit_status=300)]
+ result = process.inspect_hp()
+ assert result == WorkChain.exit_codes.ERROR_SUB_PROCESS_FAILED_HP.format(iteration=process.ctx.iteration)