Commit 05116df7 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

more renames from web_public

parent 506e2d67
......@@ -60,8 +60,8 @@ def parse(filename):
with o(p, 'section_system'):
p.addArrayValues('simulation_cell', c(r.UnitCell, 'bohr'))
symbols = np.array([chemical_symbols[z] for z in r.AtomicNumbers])
p.addArrayValues('atom_label', symbols)
p.addArrayValues('atom_position', c(r.CartesianPositions, 'bohr'))
p.addArrayValues('atom_labels', symbols)
p.addArrayValues('atom_positions', c(r.CartesianPositions, 'bohr'))
p.addArrayValues('configuration_periodic_dimensions',
np.array(r.BoundaryConditions, bool))
with o(p, 'section_single_configuration_calculation'):
......@@ -80,7 +80,7 @@ def parse(filename):
with o(p, 'section_eigenvalues_group'):
for eps_kn, occ_kn in zip(r.Eigenvalues, r.OccupationNumbers):
with o(p, 'section_eigenvalues'):
p.addArrayValues('eigenvalues_eigenvalues',
p.addArrayValues('eigenvalues_values',
c(eps_kn, 'hartree'))
p.addArrayValues('eigenvalues_occupation', occ_kn)
p.addArrayValues('eigenvalues_kpoints', r.IBZKPoints)
......
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