PhCalculation: Fix bug when only_initialization=True

When the `only_initialization` setting is set to `True` the plugin would
add an instruction to the `remote_copy_list` to copy `DYN_MAT` folder
from the `parent_folder`. However, this would fail if the `parent_folder`
was that of a `PwCalculation`, which is one of the main use cases of the
`PhCalculation`.

It is not entirely clear why this was added in the commit that added it
dfdca7e which was just adding a plugin
for EPW. We assume it was added by mistake and so remove it.

A test is added for the `only_initialization=True` case since that
didn't exist yet. Unfortunately, this test won't prevent the same bug
being introduced because the incorrect code isn't triggered until the
engine tries to execute the copy commands. This is not possible to
reproduce in this simple unit test.

src/aiida_quantumespresso/calculations/ph.py

@@ -298,11 +298,6 @@ def prepare_for_submission(self, folder):
  with folder.open(f'{self._PREFIX}.EXIT', 'w') as handle:
  handle.write('\n')
 
- remote_copy_list.append((
- parent_folder.computer.uuid,
- os.path.join(parent_folder.get_remote_path(), self._FOLDER_DYNAMICAL_MATRIX), '.'
- ))
-
  codeinfo = datastructures.CodeInfo()
  codeinfo.cmdline_params = (list(settings.pop('CMDLINE', [])) + ['-in', self.metadata.options.input_filename])
  codeinfo.stdout_name = self.metadata.options.output_filename

tests/calculations/test_ph.py

@@ -1,34 +1,19 @@
 # -*- coding: utf-8 -*-
 """Tests for the `PhCalculation` class."""
+from pathlib import Path
+
 from aiida import orm
 from aiida.common import datastructures
 from aiida.plugins import CalculationFactory
 
-from aiida_quantumespresso.utils.resources import get_default_options
-
 PwCalculation = CalculationFactory('quantumespresso.pw')
 PhCalculation = CalculationFactory('quantumespresso.ph')
 
 
-def test_ph_default(
- fixture_localhost, fixture_sandbox, generate_calc_job, fixture_code, generate_kpoints_mesh, generate_remote_data,
- file_regression
-):
+def test_ph_default(fixture_sandbox, generate_inputs_ph, generate_calc_job, file_regression):
  """Test a default `PhCalculation`."""
  entry_point_name = 'quantumespresso.ph'
- parent_entry_point = 'quantumespresso.pw'
- remote_path = fixture_sandbox.abspath
-
- inputs = {
- 'code': fixture_code(entry_point_name),
- 'parent_folder': generate_remote_data(fixture_localhost, remote_path, parent_entry_point),
- 'qpoints': generate_kpoints_mesh(2),
- 'parameters': orm.Dict({'INPUTPH': {}}),
- 'metadata': {
- 'options': get_default_options()
- }
- }
-
+ inputs = generate_inputs_ph()
  calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs)
 
  cmdline_params = ['-in', 'aiida.in']
@@ -51,33 +36,31 @@ def test_ph_default(
 
 
 def test_ph_qpoint_list(
- fixture_localhost, fixture_sandbox, generate_calc_job, fixture_code, generate_structure, generate_kpoints_mesh,
- generate_remote_data, file_regression
+ fixture_sandbox, generate_inputs_ph, generate_calc_job, generate_structure, generate_kpoints_mesh, file_regression
 ):
  """Test a `PhCalculation` with a qpoint list instead of a mesh."""
  entry_point_name = 'quantumespresso.ph'
- parent_entry_point = 'quantumespresso.pw'
- remote_path = fixture_sandbox.abspath
 
  structure = generate_structure()
  kpoints = generate_kpoints_mesh(2).get_kpoints_mesh(print_list=True)
  qpoints = orm.KpointsData()
  qpoints.set_cell(structure.cell)
  qpoints.set_kpoints(kpoints)
 
- inputs = {
- 'code': fixture_code(entry_point_name),
- 'parent_folder': generate_remote_data(fixture_localhost, remote_path, parent_entry_point),
- 'qpoints': qpoints,
- 'parameters': orm.Dict({'INPUTPH': {}}),
- 'metadata': {
- 'options': get_default_options()
- }
- }
-
+ inputs = generate_inputs_ph()
+ inputs['qpoints'] = qpoints
  generate_calc_job(fixture_sandbox, entry_point_name, inputs)
 
  with fixture_sandbox.open('aiida.in') as handle:
  input_written = handle.read()
 
  file_regression.check(input_written, encoding='utf-8', extension='.in')
+
+
+def test_ph_initialization_only(fixture_sandbox, generate_inputs_ph, generate_calc_job):
+ """Test a ``PhCalculation`` that should just run the initialization."""
+ entry_point_name = 'quantumespresso.ph'
+ inputs = generate_inputs_ph()
+ inputs['settings'] = orm.Dict({'only_initialization': True})
+ generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+ assert (Path(fixture_sandbox.abspath) / f'{PhCalculation._PREFIX}.EXIT').exists() # pylint: disable=protected-access

tests/conftest.py

@@ -511,7 +511,7 @@ def _generate_inputs_ph():
  from aiida_quantumespresso.utils.resources import get_default_options
 
  inputs = {
- 'code': fixture_code('quantumespresso.matdyn'),
+ 'code': fixture_code('quantumespresso.ph'),
  'parent_folder': generate_remote_data(fixture_localhost, fixture_sandbox.abspath, 'quantumespresso.pw'),
  'qpoints': generate_kpoints_mesh(2),
  'parameters': Dict({'INPUTPH': {}}),