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)
--
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