Fix validator function for PpCalculation

aiida_quantumespresso/calculations/pp.py

@@ -1,5 +1,5 @@
 # -*- coding: utf-8 -*-
-""" CalcJob implementation for pp.x """
+"""`CalcJob` implementation for the pp.x code of Quantum ESPRESSO."""
 from __future__ import absolute_import
 
 import os
@@ -14,33 +14,31 @@
 from .base import CalcJob
 
 
-def validate_parameters(value, ctx): # pylint: disable=unused-argument
- """ Validate 'parameters' dict."""
-
+def validate_parameters(value, ctx=None): # pylint: disable=unused-argument
+ """Validate 'parameters' dict."""
  parameters = value.get_dict()
 
- # Check for essential keys
  try:
  plot_num = parameters['INPUTPP']['plot_num']
  except KeyError:
- return "parameter '[INPUTPP][plot_num]' must be explicitly set"
+ return 'parameter `INPUTPP.plot_num` must be explicitly set'
 
  try:
  dimension = parameters['PLOT']['iflag']
  except KeyError:
- return "parameter '[PLOT][iflag]' must be explicitly set"
+ return 'parameter `PLOT.iflag` must be explicitly set'
 
  # Check that a valid plot type is requested
  if plot_num in range(23) and plot_num not in [14, 15, 16]: # Must be integer in range 0-22, but not 14-16:
  parameters['INPUTPP']['plot_num'] = int(plot_num) # If this test passes, we can safely cast to int
  else:
- return "'plot_num' must be an integer in the range 0-23"
+ return '`INTPUTPP.plot_num` must be an integer in the range 0-23'
 
  # Check for valid plot dimension:
  if dimension in range(5): # Must be in range 0-4:
  parameters['PLOT']['iflag'] = int(dimension)
  else:
- return "'iflag' must be an integer in the range 0-4"
+ return '`PLOT.iflag` must be an integer in the range 0-4'
 
 
 class PpCalculation(CalcJob):
@@ -117,9 +115,7 @@ def define(cls, spec):
  spec.exit_code(332, 'ERROR_UNSUPPORTED_DATAFILE_FORMAT',
  message='The data file format is not supported by the parser')
 
-
-
- def prepare_for_submission(self, folder): # pylint: disable=too-many-branches,too-many-statements
+ def prepare_for_submission(self, folder): # pylint: disable=too-many-branches,too-many-statements
  """Create the input files from the input nodes passed to this instance of the `CalcJob`.
 
  :param folder: an `aiida.common.folders.Folder` to temporarily write files on disk
@@ -147,11 +143,11 @@ def prepare_for_submission(self, folder): # pylint: disable=too-many-branches,to
 
  # Restrict the plot output to the file types that we want to be able to parse
  dimension_to_output_format = {
- 0: 0, # Spherical integration -> Gnuplot, 1D
- 1: 0, # 1D -> Gnuplot, 1D
- 2: 7, # 2D -> Gnuplot, 2D
- 3: 6, # 3D -> Gaussian cube
- 4: 0, # Polar on a sphere -> # Gnuplot, 1D
+ 0: 0,  # Spherical integration -> Gnuplot, 1D
+ 1: 0,  # 1D -> Gnuplot, 1D
+ 2: 7,  # 2D -> Gnuplot, 2D
+ 3: 6,  # 3D -> Gaussian cube
+ 4: 0,  # Polar on a sphere -> # Gnuplot, 1D
  }
  parameters['PLOT']['output_format'] = dimension_to_output_format[parameters['PLOT']['iflag']]
 
@@ -167,7 +163,6 @@ def prepare_for_submission(self, folder): # pylint: disable=too-many-branches,to
  infile.write(convert_input_to_namelist_entry(key, value))
  infile.write(u'/\n')
 
-
  # Check for specified namelists that are not expected
  if parameters:
  raise exceptions.InputValidationError(