Commit 0fc7da82 authored by Mikkel Strange's avatar Mikkel Strange

missing unit conversion fixed

parent a1a8105b
......@@ -64,20 +64,17 @@ def parse(filename):
for f in t:
with o(p, 'section_system') as system_gid:
p.addArrayValues('simulation_cell',
f.get_cell(),
'angstrom')
c(f.get_cell(), 'angstrom'))
p.addArrayValues('atom_labels',
np.asarray(f.get_chemical_symbols()))
p.addArrayValues('atom_positions',
c(f.get_positions(),
'angstrom'))
c(f.get_positions(), 'angstrom'))
p.addArrayValues('configuration_periodic_dimensions',
f.get_pbc())
p.addArrayValues('atom_velocities',
c(f.get_velocities() * units.fs /
units.Angstrom,
'angstrom/femtosecond'))
p.addArrayValues('atom_velocities', f.get_velocities())
with o(p, 'section_single_configuration_calculation'):
mref = 'single_configuration_to_calculation_method_ref'
sref = 'single_configuration_calculation_to_system_ref'
......
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