Support remote force constants calculation

To compute force constants from a large ensemble of displacement-force datasets by alm, large computation power can be necessary. So running this calculation on a remote computer is supported. The calcfuntion of get_random_displacements is divided into one calcfunction and one python method1) collect_dataset (calcfunction): Collect displacements and forces from previous calculations and some treatments are applied following parameters. 2) get_random_displacements (python method): This generates supercell random displacements for which forces are calculated. The later dispalcement dataset is passed to PhonopyWorkChain by submitting to daemon. Therefore it is stored in AiiDA DB as an input parameter.

aiida_phonopy/common/file_generators.py

@@ -70,13 +70,14 @@ def get_phonopy_yaml_txt(structure,
 
 def get_phonopy_options(settings):
     mesh_opts = []
-    mesh = settings['mesh']
-    try:
-        length = float(mesh)
-        mesh_opts.append('--mesh=%f' % length)
-    except TypeError:
-        mesh_opts.append('--mesh=\"%d %d %d\"' % tuple(mesh))
-    mesh_opts.append('--nowritemesh')
+    if 'mesh' in settings:
+        mesh = settings['mesh']
+        try:
+            length = float(mesh)
+            mesh_opts.append('--mesh=%f' % length)
+        except TypeError:
+            mesh_opts.append('--mesh=\"%d %d %d\"' % tuple(mesh))
+        mesh_opts.append('--nowritemesh')
 
     fc_opts = []
     if 'fc_calculator' in settings:

aiida_phonopy/common/utils.py

@@ -20,7 +20,6 @@ def generate_phonopy_cells(phonon_settings,
                            symmetry_tolerance,
                            dataset=None):
     ph_settings = _get_setting_info(phonon_settings,
-                                    structure,
                                     symmetry_tolerance)
 
     ph = get_phonopy_instance(structure, ph_settings, {})
@@ -43,7 +42,6 @@ def generate_phono3py_cells(phonon_settings,
                             symmetry_tolerance,
                             dataset=None):
     ph_settings = _get_setting_info(phonon_settings,
-                                    structure,
                                     symmetry_tolerance)
 
     ph = get_phono3py_instance(structure, ph_settings, {})
@@ -451,7 +449,6 @@ def collect_vasp_forces_and_energies(ctx, ctx_supercells, prefix="force_calc"):
 
 
 def _get_setting_info(phonon_settings,
-                      structure,
                       symmetry_tolerance,
                       code_name='phonopy'):
     """Convert AiiDA inputs to a dict

aiida_phonopy/parsers/phonopy.py

@@ -65,11 +65,14 @@ def parse(self, **kwargs):
                 fname = f.name
             self.out('thermal_properties', parse_thermal_properties(fname))
 
-        sym_dataset = self.node.inputs.settings['symmetry']
-        label = "%s (%d)" % (sym_dataset['international'],
-                             sym_dataset['number'])
         band_filename = self.node.inputs.band_structure_filename.value
         if band_filename in list_of_files:
+            if 'symmetry' in self.node.inputs.settings:
+                sym_dataset = self.node.inputs.settings['symmetry']
+                label = "%s (%d)" % (sym_dataset['international'],
+                                     sym_dataset['number'])
+            else:
+                label = None
             with output_folder.open(band_filename) as f:
                 fname = f.name
             self.out('band_structure',