Fix for meta-convergence in hubbard.py,

set `clean_workdir` to `True` in sub calls,
implement `symlink` and set it as default in
protocols as `True`

src/aiida_quantumespresso_hp/calculations/hp.py

@@ -121,6 +121,9 @@ class HpCalculation(CalcJob):
  compulsory_namelists = ['INPUTHP']
  prefix = 'aiida'
 
+ # Not using symlink of pw folder to allow multiple hp to run on top of the same folder
+ _default_symlink_usage = False
+
  @classmethod
  def define(cls, spec):
  """Define the process specification."""
@@ -229,10 +232,12 @@ def prepare_for_submission(self, folder):
  :return: `aiida.common.datastructures.CalcInfo` instance
  """
  if 'settings' in self.inputs:
- settings = self.inputs.settings.get_dict()
+ settings = _uppercase_dict(self.inputs.settings.get_dict(), dict_name='settings')
  else:
  settings = {}
 
+ symlink = settings.pop('PARENT_FOLDER_SYMLINK', self._default_symlink_usage) # a boolean
+
  parameters = self.prepare_parameters()
  self.write_input_files(folder, parameters)
 
@@ -246,7 +251,12 @@ def prepare_for_submission(self, folder):
  calcinfo.retrieve_list = self.get_retrieve_list()
  # No need to keep ``HUBBARD.dat``, as the info is stored in ``aiida.Hubbard_parameters.dat``
  calcinfo.retrieve_temporary_list = [self.filename_output_hubbard_dat]
- calcinfo.remote_copy_list = self.get_remote_copy_list()
+ if symlink:
+ if 'parent_hp' not in self.inputs:
+ folder.get_subfolder(self.dirname_output, create=True)
+ calcinfo.remote_symlink_list = self.get_remote_copy_list(symlink)
+ else:
+ calcinfo.remote_copy_list = self.get_remote_copy_list(symlink)
  if 'parent_hp' in self.inputs:
  calcinfo.local_copy_list, calcinfo.provenance_exclude_list = self.get_local_copy_list()
 
@@ -277,15 +287,19 @@ def get_retrieve_list(self) -> list[tuple]:
 
  return retrieve_list
 
- def get_remote_copy_list(self) -> list[tuple]:
- """Return the `remote_copy_list`.
+ def get_remote_copy_list(self, is_symlink) -> list[tuple]:
+ """Return the `remote_{copy/symlink}_list`.
 
+ :param is_symlink: whether to use symlink for the remote list
  :returns: list of resource copy instructions
  """
  parent_scf = self.inputs.parent_scf
- if 'parent_hp' in self.inputs:
+ if 'parent_hp' in self.inputs and not is_symlink:
  dirname = self.dirname_output_scf
- dirfinal = 'out'
+ dirfinal = self.dirname_output
+ elif is_symlink:
+ dirname = os.path.join(self.dirname_output, '*')
+ dirfinal = self.dirname_output
  else:
  dirname = self.dirname_output
  dirfinal = '.'

src/aiida_quantumespresso_hp/workflows/hp/main.py

@@ -136,7 +136,7 @@ def validate_qpoints(self):
  'distance': self.inputs.qpoints_distance,
  'force_parity': self.inputs.get('qpoints_force_parity', orm.Bool(False)),
  'metadata': {
- 'call_link_label': 'create_kpoints_from_distance'
+ 'call_link_label': 'create_qpoints_from_distance'
  }
  }
  qpoints = create_kpoints_from_distance(**inputs) # pylint: disable=unexpected-keyword-arg
@@ -160,6 +160,7 @@ def run_base_workchain(self):
  def run_parallel_workchain(self):
  """Run the `HpParallelizeAtomsWorkChain`."""
  inputs = AttributeDict(self.exposed_inputs(HpBaseWorkChain))
+ inputs.clean_workdir = self.inputs.clean_workdir
  inputs.parallelize_qpoints = self.inputs.parallelize_qpoints
  inputs.hp.qpoints = self.ctx.qpoints
  running = self.submit(HpParallelizeAtomsWorkChain, **inputs)

src/aiida_quantumespresso_hp/workflows/hp/parallelize_atoms.py

@@ -19,8 +19,10 @@ def define(cls, spec):
  """Define the process specification."""
  # yapf: disable
  super().define(spec)
- spec.expose_inputs(HpBaseWorkChain, exclude=('only_initialization',))
+ spec.expose_inputs(HpBaseWorkChain, exclude=('only_initialization', 'clean_workdir'))
  spec.input('parallelize_qpoints', valid_type=orm.Bool, default=lambda: orm.Bool(False))
+ spec.input('clean_workdir', valid_type=orm.Bool, default=lambda: orm.Bool(False),
+ help='If `True`, work directories of all called calculation will be cleaned at the end of execution.')
  spec.outline(
  cls.run_init,
  cls.inspect_init,
@@ -48,6 +50,7 @@ def run_init(self):
  """
  inputs = AttributeDict(self.exposed_inputs(HpBaseWorkChain))
  inputs.only_initialization = orm.Bool(True)
+ inputs.clean_workdir = self.inputs.clean_workdir
  inputs.hp.metadata.options.max_wallclock_seconds = 600 # 10 minutes are enough
  inputs.metadata.call_link_label = 'initialization'
 
@@ -79,6 +82,7 @@ def run_atoms(self):
  key = f'atom_{site_index}'
 
  inputs = AttributeDict(self.exposed_inputs(HpBaseWorkChain))
+ inputs.clean_workdir = self.inputs.clean_workdir
  inputs.hp.parameters = inputs.hp.parameters.get_dict()
  inputs.hp.parameters['INPUTHP'][do_only_key] = True
  inputs.hp.parameters = orm.Dict(dict=inputs.hp.parameters)
@@ -120,3 +124,24 @@ def inspect_final(self):
  def results(self):
  """Retrieve the results from the final matrix collection workchain."""
  self.out_many(self.exposed_outputs(self.ctx.compute_hp, HpBaseWorkChain))
+
+ def on_terminated(self):
+ """Clean the working directories of all child calculations if `clean_workdir=True` in the inputs."""
+ super().on_terminated()
+
+ if self.inputs.clean_workdir.value is False:
+ self.report('remote folders will not be cleaned')
+ return
+
+ cleaned_calcs = []
+
+ for called_descendant in self.node.called_descendants:
+ if isinstance(called_descendant, orm.CalcJobNode):
+ try:
+ called_descendant.outputs.remote_folder._clean() # pylint: disable=protected-access
+ cleaned_calcs.append(called_descendant.pk)
+ except (IOError, OSError, KeyError):
+ pass
+
+ if cleaned_calcs:
+ self.report(f"cleaned remote folders of calculations: {' '.join(map(str, cleaned_calcs))}")

src/aiida_quantumespresso_hp/workflows/hp/parallelize_qpoints.py

@@ -28,7 +28,9 @@ def define(cls, spec):
  """Define the process specification."""
  # yapf: disable
  super().define(spec)
- spec.expose_inputs(HpBaseWorkChain, exclude=('only_initialization',))
+ spec.expose_inputs(HpBaseWorkChain, exclude=('only_initialization', 'clean_workdir'))
+ spec.input('clean_workdir', valid_type=orm.Bool, default=lambda: orm.Bool(False),
+ help='If `True`, work directories of all called calculation will be cleaned at the end of execution.')
  spec.outline(
  cls.run_init,
  cls.inspect_init,
@@ -52,12 +54,11 @@ def run_init(self):
  This information is parsed and can be used to determine exactly how many
  `HpBaseWorkChains` have to be launched in parallel.
  """
- inputs = AttributeDict(self.exposed_inputs(HpBaseWorkChain))
-
  inputs = AttributeDict(self.exposed_inputs(HpBaseWorkChain))
  parameters = inputs.hp.parameters.get_dict()
  parameters['INPUTHP']['determine_q_mesh_only'] = True
  inputs.hp.parameters = orm.Dict(parameters)
+ inputs.clean_workdir = self.inputs.clean_workdir
 
  inputs.hp.metadata.options.max_wallclock_seconds = 600 # 10 minutes are enough
  inputs.metadata.call_link_label = 'initialization'
@@ -84,6 +85,7 @@ def run_qpoints(self):
 
  key = f'qpoint_{qpoint_index + 1}' # to keep consistency with QE
  inputs = AttributeDict(self.exposed_inputs(HpBaseWorkChain))
+ inputs.clean_workdir = self.inputs.clean_workdir
  inputs.hp.parameters = inputs.hp.parameters.get_dict()
  inputs.hp.parameters['INPUTHP']['start_q'] = qpoint_index + 1 # QuantumESPRESSO starts from 1
  inputs.hp.parameters['INPUTHP']['last_q'] = qpoint_index + 1
@@ -126,3 +128,24 @@ def inspect_final(self):
  def results(self):
  """Retrieve the results from the final matrix collection workchain."""
  self.out_many(self.exposed_outputs(self.ctx.compute_chi, HpBaseWorkChain))
+
+ def on_terminated(self):
+ """Clean the working directories of all child calculations if `clean_workdir=True` in the inputs."""
+ super().on_terminated()
+
+ if self.inputs.clean_workdir.value is False:
+ self.report('remote folders will not be cleaned')
+ return
+
+ cleaned_calcs = []
+
+ for called_descendant in self.node.called_descendants:
+ if isinstance(called_descendant, orm.CalcJobNode):
+ try:
+ called_descendant.outputs.remote_folder._clean() # pylint: disable=protected-access
+ cleaned_calcs.append(called_descendant.pk)
+ except (IOError, OSError, KeyError):
+ pass
+
+ if cleaned_calcs:
+ self.report(f"cleaned remote folders of calculations: {' '.join(map(str, cleaned_calcs))}")

src/aiida_quantumespresso_hp/workflows/hubbard.py

@@ -441,6 +441,7 @@ def get_pseudos(self) -> dict:
  def run_relax(self):
  """Run the PwRelaxWorkChain to run a relax PwCalculation."""
  inputs = self.get_inputs(PwRelaxWorkChain, 'relax')
+ inputs.clean_workdir = self.inputs.clean_workdir
  inputs.metadata.call_link_label = f'iteration_{self.ctx.iteration:02d}_relax'
 
  running = self.submit(PwRelaxWorkChain, **inputs)
@@ -566,6 +567,7 @@ def run_hp(self):
  workchain = self.ctx.workchains_scf[-1]
 
  inputs = AttributeDict(self.exposed_inputs(HpWorkChain, namespace='hubbard'))
+ inputs.clean_workdir = self.inputs.clean_workdir
  inputs.hp.parent_scf = workchain.outputs.remote_folder
  inputs.hp.hubbard_structure = self.ctx.current_hubbard_structure
  inputs.metadata.call_link_label = f'iteration_{self.ctx.iteration:02d}_hp'
@@ -589,6 +591,7 @@ def inspect_hp(self):
  return self.exit_codes.ERROR_SUB_PROCESS_FAILED_HP.format(iteration=self.ctx.iteration)
 
  if not self.inputs.meta_convergence:
+ 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

src/aiida_quantumespresso_hp/workflows/protocols/hp/base.yaml

@@ -15,6 +15,8 @@ default_inputs:
  - 2
  - 2
  - 2
+ settings:
+ parent_folder_symlink: true
 
 default_protocol: moderate
 protocols:

tests/workflows/protocols/hp/test_base/test_default.yml

@@ -17,4 +17,6 @@ hp:
  - - 0.0
  - 0.0
  - 0.0
+ settings:
+ parent_folder_symlink: true
 only_initialization: false

tests/workflows/protocols/hp/test_main/test_default.yml

@@ -10,6 +10,8 @@ hp:
  parameters:
  INPUTHP:
  conv_thr_chi: 5.0e-06
+ settings:
+ parent_folder_symlink: true
 parallelize_atoms: true
 parallelize_qpoints: true
 qpoints_distance: 0.8

tests/workflows/protocols/test_hubbard/test_default.yml

@@ -11,6 +11,8 @@ hubbard:
  parameters:
  INPUTHP:
  conv_thr_chi: 5.0e-06
+ settings:
+ parent_folder_symlink: true
  parallelize_atoms: true
  parallelize_qpoints: true
  qpoints_distance: 0.8