Commit 2644708c authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

get atomic coordinates and species from inputlog if not given in output

parent 12c9278d
...@@ -270,7 +270,9 @@ class SiestaContext(object): ...@@ -270,7 +270,9 @@ class SiestaContext(object):
labels = labels[:, 0] labels = labels[:, 0]
self.labels = labels 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) coords_and_species = data.pop('coords_and_species', None)
if coords_and_species is None: if coords_and_species is None:
...@@ -348,6 +350,7 @@ class SiestaContext(object): ...@@ -348,6 +350,7 @@ class SiestaContext(object):
self.special_input_vars[special_name] = inputvars.get(special_name) self.special_input_vars[special_name] = inputvars.get(special_name)
self.blocks = blocks self.blocks = blocks
self.data['block_coords_and_species_from_inputlog'] = np.array(blocks['AtomicCoordinatesAndAtomicSpecies'], str)
authors = section['x_siesta_xc_authors'] authors = section['x_siesta_xc_authors']
if authors is None: if authors is None:
......
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