Commit 5b1c4bf1 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

make sure to add all stored data

parent f76455c8
......@@ -376,6 +376,19 @@ class SiestaContext(object):
data =
meta = self.system_meta
latvec = data.pop('block_lattice_vectors', None)
if latvec is not None:
latvec = latvec.astype(float)
size = self.special_input_vars['LatticeConstant']
size, unit = size.split()
#assert unit == 'ang', unit
unit = {'ang': 'angstrom',
'Bohr': 'bohr'}[unit]
size = float(size)
size = convert_unit(size, unit)
meta['simulation_cell'] = latvec * size
cell = data.pop('outcell_ang', None)
cell2 = data.pop('auto_unit_cell_ang', None)
if cell2 is not None:
......@@ -426,6 +439,8 @@ class SiestaContext(object):
for key, value in meta.items():
backend.addArrayValues(key, value)
assert len( == 0,
def onClose_section_run(self, backend, gindex, section):
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