diff --git a/parser/parser-siesta/main.py b/parser/parser-siesta/main.py index 4ee20db853c156a646a709d00dbb29bfe105e48b..108625f4aff819b1a75afe14387280932b3bb289 100644 --- a/parser/parser-siesta/main.py +++ b/parser/parser-siesta/main.py @@ -270,7 +270,9 @@ class SiestaContext(object): labels = labels[:, 0] self.labels = labels - block_coords_and_species = data.pop('block_coords_and_species', None) + block_coords_and_species = self.data.pop('block_coords_and_species_from_inputlog', None) + + block_coords_and_species = data.pop('block_coords_and_species', block_coords_and_species) coords_and_species = data.pop('coords_and_species', None) if coords_and_species is None: @@ -348,6 +350,7 @@ class SiestaContext(object): self.special_input_vars[special_name] = inputvars.get(special_name) self.blocks = blocks + self.data['block_coords_and_species_from_inputlog'] = np.array(blocks['AtomicCoordinatesAndAtomicSpecies'], str) authors = section['x_siesta_xc_authors'] if authors is None: