Commit 506e2d67 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

applying obvious metadata renames

section_system_description -> section_system
cell_associated -> cell_dependent
parent a19e12ff
......@@ -42,22 +42,22 @@ def parse(filename):
with o(p, 'section_run'):
p.addValue('program_name', 'GPAW')
if r.Mode == 'pw':
with o(p, 'section_basis_set_cell_associated'):
p.addValue('basis_set_cell_associated_name',
with o(p, 'section_basis_set_cell_dependent'):
p.addValue('basis_set_cell_dependent_name',
'PW_%.1f_Ry' % (r.PlaneWaveCutoff * 2.0)) # in Ry
p.addRealValue('basis_set_plane_wave_cutoff',
c(r.PlaneWaveCutoff, 'hartree'))
elif r.Mode == 'fd':
with o(p, 'section_basis_set_cell_associated'):
with o(p, 'section_basis_set_cell_dependent'):
h1 = np.linalg.norm(r.UnitCell[0]) / r.dims['ngptsx']
h2 = np.linalg.norm(r.UnitCell[1]) / r.dims['ngptsy']
h3 = np.linalg.norm(r.UnitCell[2]) / r.dims['ngptsz']
h = (h1 + h2 + h3) / 3.0
p.addValue('basis_set_cell_associated_name',
p.addValue('basis_set_cell_dependent_name',
'GR_%.1f' % (c(h, 'bohr') * 1.0E15)) # in fm
elif r.Mode == 'lcao':
pass
with o(p, 'section_system_description'):
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)
......
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