From cf3ddce82613f98598b2df366095741cb53d2daa Mon Sep 17 00:00:00 2001 From: Mikkel Strange <mikst@fysik.dtu.dk> Date: Wed, 12 Jul 2017 09:24:28 +0200 Subject: [PATCH] fix for new ulm reader --- parser/parser-gpaw/parser2.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/parser/parser-gpaw/parser2.py b/parser/parser-gpaw/parser2.py index ed99b99..6c515bf 100644 --- a/parser/parser-gpaw/parser2.py +++ b/parser/parser-gpaw/parser2.py @@ -26,7 +26,6 @@ def open_section(p, name): def c(value, unit=None): """ Dummy function for unit conversion""" - return value return cu(value, unit) @@ -54,7 +53,7 @@ def parse(filename): mode = parms['mode'] if isinstance(mode, basestring): mode = {'name': mode} - if mode['name'] == 'pw': + if mode['name'] == 'pw': p.addValue('program_basis_set_type', 'plane waves') with o(p, 'section_basis_set_cell_dependent'): p.addValue('basis_set_cell_dependent_name', @@ -85,7 +84,7 @@ def parse(filename): p.addArrayValues('atom_positions', c(r.atoms.positions, 'angstrom')) p.addArrayValues('configuration_periodic_dimensions', np.array(r.atoms.pbc, bool)) - if hasattr(r.atoms, 'momenta'): + if 'momenta' in r.atoms: masses = atomic_masses[r.atoms.numbers] velocities = r.atoms.momenta / masses.reshape(-1, 1) p.addArrayValues('atom_velocities', @@ -137,10 +136,10 @@ def parse(filename): c(r.occupations.fermilevel, 'eV')) p.addRealValue('energy_reference_fermi', c(r.occupations.fermilevel, 'eV')) - if hasattr(r.results, 'forces'): + if 'forces' in r.results: p.addArrayValues('atom_forces_free_raw', c(r.results.forces, 'eV/angstrom')) - if hasattr(r.results, 'magmoms'): + if 'magmons' in r.results: p.addArrayValues('x_gpaw_magnetic_moments', r.results.magmoms) p.addRealValue('x_gpaw_spin_Sz', r.results.magmoms.sum() / 2.0) -- GitLab