Improvements to stability

- decrease default mixing factor in kkrimp workflow
- allow to use unconverged inputs to combine_imps workflow
- allow integer and boolean values in fix_dir entry of nonco_angle input to Kkr(imp)Calculations

aiida_kkr/calculations/kkr.py

@@ -25,7 +25,7 @@
  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
 
-__version__ = '0.13.0'
+__version__ = '0.13.1'
 
 __contributors__ = ('Jens Bröder', 'Philipp Rüßmann')
 
@@ -1062,6 +1062,9 @@ def _use_initial_noco_angles(self, parameters, structure, tempfolder):
  raise InputValidationError(
  f'Error: theta value out of range (0..180): iatom={iatom}, theta={theta}'
  )
+ # convert fix_dir to boolean if given as integer
+ if not isinstance(fix_dir, bool):
+ fix_dir = (fix_dir == 1)
  # write line
  noco_angle_file.write(f' {theta} {phi} {fix_dir[iatom]}\n')
 

aiida_kkr/calculations/kkrimp.py

@@ -23,7 +23,7 @@
 __copyright__ = (u'Copyright (c), 2018, Forschungszentrum Jülich GmbH, '
  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.10.1'
+__version__ = '0.10.2'
 __contributors__ = (u'Philipp Rüßmann', u'Fabian Bertoldo')
 
 #TODO: implement 'ilayer_center' consistency check
@@ -910,6 +910,9 @@ def _write_kkrflex_angle(self, parameters, GFhost_folder, tempfolder):
  )
  if phi < 0 or phi > 360:
  raise InputValidationError(f'Error: phi value out of range (0..360): iatom={iatom}, phi={phi}')
+ # convert fix_dir to integer if given as boolean
+ if isinstance(fix_dir, bool):
+ fix_dir = (1 if fix_dir else 0)
  # write line
  kkrflex_angle_file.write(f' {theta} {phi} {fix_dir}\n')
 

aiida_kkr/workflows/_combine_imps.py

@@ -19,7 +19,7 @@
 __copyright__ = (u'Copyright (c), 2020, Forschungszentrum Jülich GmbH, '
  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.3.4'
+__version__ = '0.3.5'
 __contributors__ = (u'Philipp Rüßmann , Rubel Mozumder, David Antognini Silva')
 
 # activate debug writeout
@@ -78,6 +78,7 @@ class combine_imps_wc(WorkChain):
  _workflowversion = __version__
  _wf_default = {
  'jij_run': False, # Any kind of addition in _wf_default should be updated into the start() as well.
+ 'allow_unconverged_inputs': False, # start calculation only if previous impurity calculations are converged?
  }
 
  @classmethod
@@ -230,12 +231,19 @@ def start(self): # pylint: disable=inconsistent-return-statements
  """
  message = f'INFO: started combine_imps_wc workflow version {self._workflowversion}'
  self.report(message)
- if 'wf_parameters_overwrite' in self.inputs:
- self.ctx.wf_parameters_overwrite = self.inputs.wf_parameters_overwrite
 
- self.ctx.run_options = {'jij_run': False}
- self.ctx.imp1 = self.get_imp_node_from_input(iimp=1)
- self.ctx.imp2 = self.get_imp_node_from_input(iimp=2)
+ self.ctx.run_options = self._wf_default 
+ self.ctx.allow_unconverged_inputs = self._wf_default.get('allow_unconverged_inputs', False)
+ if 'wf_parameters_overwrite' in self.inputs:
+ self.ctx.wf_parameters_overwrite = self.inputs.wf_parameters_overwrite.get_dict()
+ self.ctx.allow_unconverged_inputs = self.ctx.wf_parameters_overwrite.get('global', {}).get('allow_unconverged_inputs', False)
+
+ exit_code, self.ctx.imp1 = self.get_imp_node_from_input(iimp=1)
+ if exit_code != 0:
+ return exit_code
+ exit_code, self.ctx.imp2 = self.get_imp_node_from_input(iimp=2)
+ if exit_code != 0:
+ return exit_code
  self.ctx.single_vs_single = True # It is assumed
 
  # find and compare host structures for the two imps to make sure the impurities are consistent
@@ -278,7 +286,7 @@ def combine_single_single(self):
  imp_1 = self.ctx.imp1
  imp_2 = self.ctx.imp2
  # check for the impurity1 whether from single kkr_imp_wc or not
- if imp_1.process_class == KkrCalculation or imp_1.process_class == KkrimpCalculation:
+ if imp_1.process_class == KkrimpCalculation:
  Zimp_num_1 = imp_1.inputs.impurity_info.get_dict().get('Zimp')
  if isinstance(Zimp_num_1, list):
  if len(Zimp_num_1) > 1:
@@ -293,7 +301,7 @@ def combine_single_single(self):
  single_imp_1 = False
 
  # check for the impurity2 whether from single kkr_imp_wc or not
- if imp_2.process_class == KkrCalculation or imp_2.process_class == KkrimpCalculation:
+ if imp_2.process_class == KkrimpCalculation:
  Zimp_num_2 = imp_2.inputs.impurity_info.get_dict().get('Zimp')
  if isinstance(Zimp_num_2, list):
  if len(Zimp_num_2) > 1:
@@ -335,17 +343,14 @@ def extract_imps_info_exact_cluster(self):
  self.report(
  f'DEBUG: The is the imps_info_in_exact_cluster dict for single-single imp calc: {imps_info_in_exact_cluster}\n'
  )
- return imps_info_in_exact_cluster
+ return 0, imps_info_in_exact_cluster
  else:
  imp1_input = self.ctx.imp1
  # This 'if clause' to extract the imps_info_in_exact_cluster from workflow_info of the input impurity node
  if imp1_input.process_class == combine_imps_wc:
  parent_combine_wc = imp1_input
  out_workflow_info = parent_combine_wc.outputs.workflow_info
 
-
-# out_workflow_info = parent_combine_wc.get_outgoing(link_label_filter='workflow_info').all()[0].node
-
  elif imp1_input.process_class == KkrimpCalculation:
  kkrimp_sub = imp1_input.get_incoming(node_class=kkr_imp_sub_wc).all()[0].node
  parent_combine_wc = kkrimp_sub.get_incoming(node_class=combine_imps_wc).all()[0].node
@@ -364,8 +369,12 @@ def extract_imps_info_exact_cluster(self):
  parent_input_imp2 = parent_combine_wc.inputs.impurity2_output_node
  parent_input_offset = parent_combine_wc.inputs.offset_imp2
 
- parent_imp1_wc_or_calc = self.get_imp_node_from_input(impurity_output_node=parent_input_imp1)
- parent_imp2_wc_or_calc = self.get_imp_node_from_input(impurity_output_node=parent_input_imp2)
+ exit_code, parent_imp1_wc_or_calc = self.get_imp_node_from_input(impurity_output_node=parent_input_imp1)
+ if exit_code != 0:
+ return exit_code, None
+ exit_code, parent_imp2_wc_or_calc = self.get_imp_node_from_input(impurity_output_node=parent_input_imp2)
+ if exit_code != 0:
+ return exit_code, None
 
  # Here below imps_info_in_exact_cluster is construct from the inputs impurity1_output_node, and impurity2_output_node as the idea was not calculated in the old version attempt of the combine_imps_wc.
 
@@ -384,7 +393,7 @@ def extract_imps_info_exact_cluster(self):
  imps_info_in_exact_cluster['ilayers'].append(imp2_impurity_info.get_dict()['ilayer_center'])
  # TODO: Delete the below print line as it is for deburging
  self.report(f'DEBUG: The is the imps_info_in_exact_cluster dict: {imps_info_in_exact_cluster}\n')
- return imps_info_in_exact_cluster
+ return 0, imps_info_in_exact_cluster # return also exit code
 
  def get_impinfo_from_hostGF(self, imp_calc):
  """
@@ -454,28 +463,26 @@ def get_imp_node_from_input(self, impurity_output_node=None, iimp=1):
  inc = imp_out.get_incoming(link_label_filter='workflow_info').all()
  if len(inc) != 1:
  self.report(f'input node of imp {iimp} inconsistent')
- return self.exit_codes.ERROR_INPUT_NODE_INCONSISTENT # pylint: disable=maybe-no-member
+ return self.exit_codes.ERROR_INPUT_NODE_INCONSISTENT, None # pylint: disable=maybe-no-member
  imp = inc[0].node
 
  # consistency checks of input nodes
  # check if input calc was converged etc.
  if not self._check_input_imp(imp):
  self.report(f'something wrong with imp {iimp}: {imp}')
- return self.exit_codes.ERROR_SOMETHING_WENT_WRONG # pylint: disable=maybe-no-member
+ return self.exit_codes.ERROR_SOMETHING_WENT_WRONG, None # pylint: disable=maybe-no-member
 
- return imp
+ # return exit code and imp calculation
+ return 0, imp
 
  def _check_input_imp(self, imp_calc_or_wf):
  """
- check if input calculation is a kkr_imp_wc workflow which did converge
+ check if input calculation is of the right process_class and if it did converge
  """
 
- if imp_calc_or_wf.process_class == KkrimpCalculation:
- # imp_calc_or_wf can be KkrimpClaculation
- if not imp_calc_or_wf.outputs.output_parameters['convergence_group']['calculation_converged']:
- return False
- else:
- # imp_calc_or_wf should be kkr_imp_wc or kkr_imp_sub_wc or combine_imps_wc workflow
+ if imp_calc_or_wf.process_class != KkrimpCalculation:
+ # if imp_calc_or_wf is not a KkrimpCalculation
+ # check if imp_calc_or_wf is kkr_imp_wc, kkr_imp_sub_wc or combine_imps_wc workflow
  if not isinstance(imp_calc_or_wf, WorkChainNode):
  self.report(f'impurity_workflow not a WorkChainNode: {imp_calc_or_wf}')
  return False
@@ -487,7 +494,12 @@ def _check_input_imp(self, imp_calc_or_wf):
  self.report(f'impurity_workflow class is wrong: {imp_calc_or_wf}')
  return False
 
+ if (not self.ctx.allow_unconverged_inputs):
  # calculation should be converged
+ if imp_calc_or_wf.process_class == KkrimpCalculation:
+ if not imp_calc_or_wf.outputs.output_parameters['convergence_group']['calculation_converged']:
+ self.report(f'impurity calculation not converged: {imp_calc_or_wf}')
+ return False
  if imp_calc_or_wf.process_class == kkr_imp_wc:
  if not imp_calc_or_wf.outputs.workflow_info.get_dict().get('converged'):
  self.report('impurity_workflow not converged')
@@ -532,7 +544,10 @@ def create_big_cluster(self): # pylint: disable=inconsistent-return-statements
  self.report(f'imp info 1: {impinfo1}')
  self.report(f'imp info 2: {impinfo2}')
 
- self.ctx.imps_info_in_exact_cluster = self.extract_imps_info_exact_cluster()
+ exit_code, self.ctx.imps_info_in_exact_cluster = self.extract_imps_info_exact_cluster()
+ if exit_code != 0:
+ return exit_code
+
  imps_info_in_exact_cluster = self.ctx.imps_info_in_exact_cluster
  if single_single:
  if offset_imp2.get_dict()['index'] < 0:
@@ -706,7 +721,7 @@ def update_params(self):
  run_options = self.ctx.run_options
  # Update the scf_wf_parameters from the wf_parameters_overwrite
  if 'wf_parameters_overwrite' in self.inputs:
- wf_parameters_overwrite = self.ctx.wf_parameters_overwrite.get_dict()
+ wf_parameters_overwrite = self.ctx.wf_parameters_overwrite
 
  for key, val in wf_parameters_overwrite.items():
  # Update the scf_wf_parameters from wf_parameters_overwrite

aiida_kkr/workflows/kkr_imp_sub.py

@@ -17,7 +17,7 @@
 __copyright__ = (u'Copyright (c), 2017, Forschungszentrum Jülich GmbH, '
  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.10.3'
+__version__ = '0.10.4'
 __contributors__ = (u'Fabian Bertoldo', u'Philipp Ruessmann', u'David Antognini Silva')
 
 #TODO: work on return results function
@@ -66,13 +66,13 @@ class kkr_imp_sub_wc(WorkChain):
 
  _wf_default = {
  'kkr_runmax': 5, # Maximum number of kkr jobs/starts (defauld iterations per start)
- 'convergence_criterion': 1 * 10**-7, # Stop if charge denisty is converged below this value
+ 'convergence_criterion': 1e-7, # Stop if charge denisty is converged below this value
  'mixreduce': 0.5, # reduce mixing factor by this factor if calculaito fails due to too large mixing
- 'threshold_aggressive_mixing': 1 * 10**-2, # threshold after which agressive mixing is used
- 'strmix': 0.03, # mixing factor of simple mixing
+ 'threshold_aggressive_mixing': 1e-2, # threshold after which agressive mixing is used
+ 'strmix': 0.01, # mixing factor of simple mixing
  'nsteps': 50, # number of iterations done per KKR calculation
  'aggressive_mix': 5, # type of aggressive mixing (3: broyden's 1st, 4: broyden's 2nd, 5: generalized anderson)
- 'aggrmix': 0.05, # mixing factor of aggressive mixing
+ 'aggrmix': 0.01, # mixing factor of aggressive mixing
  'broyden-number': 20, # number of potentials to 'remember' for Broyden's mixing
  'nsimplemixfirst': 0, # number of simple mixing step at the beginning of Broyden mixing
  'mag_init': False, # initialize and converge magnetic calculation