HpCalculation: add more exit codes (#43)

Two exit codes are added to `HpCalculation`.
No handlers are at the moment available.

src/aiida_quantumespresso_hp/calculations/hp.py

@@ -191,6 +191,10 @@ def define(cls, spec):
  message='The electronic minimization cycle did not reach self-consistency.')
  spec.exit_code(462, 'ERROR_COMPUTING_CHOLESKY',
  message='The code failed during the cholesky factorization.')
+ spec.exit_code(490, 'ERROR_MISSING_CHI_MATRICES',
+ message='The code failed to reconstruct the full chi matrix as some chi matrices were missing')
+ spec.exit_code(495, 'ERROR_INCOMPATIBLE_FFT_GRID',
+ message='The code failed due to incompatibility between the FFT grid and the parallelization options.')
 
  @classproperty
  def filename_output_hubbard_chi(cls): # pylint: disable=no-self-argument

src/aiida_quantumespresso_hp/parsers/hp.py

@@ -15,16 +15,24 @@ class HpParser(Parser):
 
  def parse(self, **kwargs):
  """Parse the contents of the output files retrieved in the `FolderData`."""
+ self.exit_code_stdout = None # pylint: disable=attribute-defined-outside-init
+
  try:
  self.retrieved
  except exceptions.NotExistent:
  return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER
 
  # The stdout is always parsed by default.
- exit_code = self.parse_stdout()
+ logs = self.parse_stdout()
+
+ # Check for specific known problems that can cause a pre-mature termination of the calculation
+ exit_code = self.validate_premature_exit(logs)
  if exit_code:
  return exit_code
 
+ if self.exit_code_stdout:
+ return self.exit_code_stdout
+
  # If it only initialized, then we do NOT parse the `{prefix}.Hubbard_parameters.dat``
  # and the {prefix}.chi.dat files.
  # This check is needed since the `hp.x` routine will print the `{prefix}.Hubbard_parameters.dat`
@@ -88,7 +96,7 @@ def parse_stdout(self):
 
  Parse the output parameters from the output of a Hp calculation written to standard out.
 
- :return: optional exit code in case of an error
+ :return: log messages
  """
  from .parse_raw.hp import parse_raw_output
 
@@ -109,14 +117,24 @@ def parse_stdout(self):
  else:
  self.out('parameters', orm.Dict(parsed_data))
 
+ # If the stdout was incomplete, most likely the job was interrupted before it could cleanly finish, so the
+ # output files are most likely corrupt and cannot be restarted from
+ if 'ERROR_OUTPUT_STDOUT_INCOMPLETE' in logs['error']:
+ self.exit_code_stdout = self.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE # pylint: disable=attribute-defined-outside-init
+
+ return logs
+
+ def validate_premature_exit(self, logs):
+ """Analyze problems that will cause a pre-mature termination of the calculation, controlled or not."""
  for exit_status in [
+ 'ERROR_OUT_OF_WALLTIME',
  'ERROR_INVALID_NAMELIST',
  'ERROR_INCORRECT_ORDER_ATOMIC_POSITIONS',
  'ERROR_MISSING_PERTURBATION_FILE',
  'ERROR_CONVERGENCE_NOT_REACHED',
- 'ERROR_OUT_OF_WALLTIME',
  'ERROR_COMPUTING_CHOLESKY',
- 'ERROR_OUTPUT_STDOUT_INCOMPLETE',
+ 'ERROR_MISSING_CHI_MATRICES',
+ 'ERROR_INCOMPATIBLE_FFT_GRID',
  ]:
  if exit_status in logs['error']:
  return self.exit_codes.get(exit_status)

src/aiida_quantumespresso_hp/parsers/parse_raw/hp.py

@@ -84,6 +84,8 @@ def detect_important_message(logs, line):
  'Maximum CPU time exceeded': 'ERROR_OUT_OF_WALLTIME',
  'reading inputhp namelist': 'ERROR_INVALID_NAMELIST',
  'problems computing cholesky': 'ERROR_COMPUTING_CHOLESKY',
+ 'Reconstruction problem: some chi were not found': 'ERROR_MISSING_CHI_MATRICES',
+ 'incompatible FFT grid': 'ERROR_INCOMPATIBLE_FFT_GRID',
  REG_ERROR_CONVERGENCE_NOT_REACHED: 'ERROR_CONVERGENCE_NOT_REACHED',
  ERROR_POSITIONS: 'ERROR_INCORRECT_ORDER_ATOMIC_POSITIONS'
  },

tests/parsers/fixtures/hp/failed_incompatible_fft_grid/aiida.out

@@ -0,0 +1,7 @@
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine scale_sym_ops (3):
+ incompatible FFT grid
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...

tests/parsers/fixtures/hp/failed_missing_chi_matrices/aiida.out

@@ -0,0 +1,7 @@
+
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+ Error in routine reconstruct_full_chi (1):
+ Reconstruction problem: some chi were not found
+ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+ stopping ...

tests/parsers/test_hp.py

@@ -259,6 +259,8 @@ def test_hp_failed_invalid_namelist(aiida_localhost, generate_calc_job_node, gen
  ('failed_out_of_walltime', HpCalculation.exit_codes.ERROR_OUT_OF_WALLTIME.status),
  ('failed_stdout_incomplete', HpCalculation.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE.status),
  ('failed_computing_cholesky', HpCalculation.exit_codes.ERROR_COMPUTING_CHOLESKY.status),
+ ('failed_missing_chi_matrices', HpCalculation.exit_codes.ERROR_MISSING_CHI_MATRICES.status),
+ ('failed_incompatible_fft_grid', HpCalculation.exit_codes.ERROR_INCOMPATIBLE_FFT_GRID.status),
 ))
 def test_failed_calculation(
  generate_calc_job_node,