NamelistsCalculation: make inputs 'parameters' and 'settings' optio…

…nal (aiidateam#277)

Also add a CLI launcher for `DosCalculation` calculation plugin

aiida_quantumespresso/calculations/namelists.py

@@ -62,8 +62,8 @@ def define(cls, spec):
         spec.input('metadata.options.input_filename', valid_type=six.string_types, default=cls._DEFAULT_INPUT_FILE, non_db=True)
         spec.input('metadata.options.output_filename', valid_type=six.string_types, default=cls._DEFAULT_OUTPUT_FILE, non_db=True)
         spec.input('metadata.options.parser_name', valid_type=six.string_types, required=False, non_db=True)
-        spec.input('parameters', valid_type=Dict, help='Use a node that specifies the input parameters for the namelists')
-        spec.input('settings', valid_type=Dict, required=False, default=Dict(dict={}), help='Use an additional node for special settings')
+        spec.input('parameters', valid_type=Dict, required=False, help='Use a node that specifies the input parameters for the namelists')
+        spec.input('settings', valid_type=Dict, required=False, help='Use an additional node for special settings')
         spec.input('parent_folder', valid_type=(RemoteData, FolderData, SinglefileData), required=False, help='Use a local or remote folder as parent folder (for restarts and similar)')
 
     def _get_following_text(self, settings_dict):
@@ -85,9 +85,12 @@ def prepare_for_submission(self, folder):
         remote_copy_list = []
 
         # Settings converted to uppercase
-        settings_dict = _uppercase_dict(self.inputs.settings.get_dict(),
-                                        dict_name='settings')
-
+        if 'settings' in self.inputs:
+            settings_dict = _uppercase_dict(self.inputs.settings.get_dict(),
+                                            dict_name='settings')
+        else:
+            settings_dict = {}
+
         following_text = self._get_following_text(settings_dict)
 
         ##############################
@@ -97,10 +100,13 @@ def prepare_for_submission(self, folder):
         # I put the first-level keys as uppercase (i.e., namelist and card names)
         # and the second-level keys as lowercase
         # (deeper levels are unchanged)
-        input_params = _uppercase_dict(self.inputs.parameters.get_dict(),
-                                       dict_name='parameters')
-        input_params = {k: _lowercase_dict(v, dict_name=k) 
-                        for k, v in six.iteritems(input_params)}
+        if 'parameters' in self.inputs:
+            input_params = _uppercase_dict(self.inputs.parameters.get_dict(),
+                                           dict_name='parameters')
+            input_params = {k: _lowercase_dict(v, dict_name=k)
+                            for k, v in six.iteritems(input_params)}
+        else:
+            input_params = {}
 
         # set default values. NOTE: this is different from PW/CP
         for blocked in self._blocked_keywords:
@@ -113,9 +119,7 @@ def prepare_for_submission(self, folder):
                     raise InputValidationError(
                         "You cannot specify explicitly the '{}' key in the '{}' "
                         "namelist.".format(key, namelist))
-
-            # set to a default
-            if namelist not in input_params:
+            else:
                 input_params[namelist] = {}
             input_params[namelist][key] = value
 

aiida_quantumespresso/cli/calculations/dos.py

@@ -0,0 +1,57 @@
+# -*- coding: utf-8 -*-
+"""Command line scripts to launch a `PwCalculation` for testing and demonstration purposes."""
+from __future__ import absolute_import
+import click
+
+from aiida.orm import RemoteData
+from aiida.cmdline.params import options, types
+from aiida.cmdline.utils import decorators
+
+from aiida_quantumespresso.cli.utils import options as options_qe
+
+
+@click.command()
+@options.CODE(required=True, type=types.CodeParamType(entry_point='quantumespresso.dos'))
+@options.CALCULATION(required=True)
+@options_qe.MAX_NUM_MACHINES()
+@options_qe.MAX_WALLCLOCK_SECONDS()
+@options_qe.WITH_MPI()
+@options_qe.DAEMON()
+@decorators.with_dbenv()
+def cli(code, calculation, max_num_machines, max_wallclock_seconds, with_mpi, daemon):
+    """Run a DosCalculation."""
+    from aiida.engine import launch
+    from aiida.plugins import CalculationFactory
+    from aiida_quantumespresso.utils.resources import get_default_options
+
+    DosCalculation = CalculationFactory('quantumespresso.dos')  # pylint: disable=invalid-name
+
+    # Check that the parent calculation node comes from quantumespresso.pw.
+    # I cannot move this check into the option declaration, because CalcJobNode is not subclassed by the specific
+    # calculation plugins (only Process is), and there is no feature yet to filter by the associated process_type.
+    expected_process_type = 'aiida.calculations:quantumespresso.pw'
+    if calculation.process_type != expected_process_type:
+        raise click.BadParameter('The input calculation node has a process_type: {}; should be {}'.format(
+            calculation.process_type, expected_process_type))
+    parent_folder = calculation.get_outgoing(node_class=RemoteData, link_label_filter='remote_folder').one().node
+
+    inputs = {
+        'code': code,
+        'parent_folder': parent_folder,
+        'metadata': {
+            'options': get_default_options(max_num_machines, max_wallclock_seconds, with_mpi),
+        }
+    }
+
+    if daemon:
+        new_calc = launch.submit(DosCalculation, **inputs)
+        click.echo('Submitted {}<{}> to the daemon'.format(DosCalculation.__name__, new_calc.pk))
+    else:
+        click.echo('Running a dos.x calculation from parent {}<{}>... '.format(calculation.__class__.__name__,
+                                                                               calculation.pk))
+        _, new_calc = launch.run_get_node(DosCalculation, **inputs)
+        click.echo('DosCalculation<{}> terminated with state: {}'.format(new_calc.pk, new_calc.process_state))
+        click.echo('\n{link:25s} {node}'.format(link='Output link', node='Node pk and type'))
+        click.echo('{s}'.format(s='-' * 60))
+        for triple in sorted(new_calc.get_outgoing().all(), key=lambda triple: triple.link_label):
+            click.echo('{:25s} {}<{}> '.format(triple.link_label, triple.node.__class__.__name__, triple.node.pk))

aiida_quantumespresso/cli/calculations/pw/base.py

@@ -78,7 +78,6 @@ def cli(code, structure, pseudo_family, kpoints_mesh, ecutwfc, ecutrho, hubbard_
         'pseudos': get_pseudos_from_structure(structure, pseudo_family),
         'kpoints': kpoints_mesh,
         'parameters': Dict(dict=parameters),
-        'settings': Dict(dict={}),
         'metadata': {
             'options': get_default_options(max_num_machines, max_wallclock_seconds, with_mpi),
         }