Planned maintenance on Wednesday, 2021-01-20, 17:00-18:00. Expect some interruptions during that time

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):
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:
......
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