Commit 41dd2129 authored by Mikkel Strange's avatar Mikkel Strange

add more flexibly structure using try, except

parent 9fb4b631
......@@ -95,14 +95,25 @@ def parse(filename):
sref = 'single_configuration_calculation_to_system_ref'
p.addValue(mref, method_gid)
p.addValue(sref, system_gid)
p.addRealValue('energy_total',
c(f.get_total_energy(), 'eV'))
p.addArrayValues('atom_forces',
c(f.get_forces(),
'eV/angstrom'))
p.addArrayValues('atom_forces_raw',
c(f.get_forces(apply_constraint=False),
'eV/angstrom'))
try:
p.addRealValue('energy_total',
c(f.get_total_energy(), 'eV'))
except:
pass
try:
p.addArrayValues('atom_forces',
c(f.get_forces(),
'eV/angstrom'))
except:
pass
try:
p.addArrayValues('atom_forces_raw',
c(f.get_forces(apply_constraint=False),
'eV/angstrom'))
except:
pass
with o(p, 'section_sampling_method'):
ensemble_type = 'NVE' # default ensemble_type
if ds: # if there is a traj.description
......@@ -116,7 +127,10 @@ def parse(filename):
ds['optimizer'].lower())
elif ds['type'] == 'molecular-dynamics':
p.addValue('sampling_method', 'molecular_dynamics')
p.addRealValue('x_asap_temperature', ds['temperature'])
try:
p.addRealValue('x_asap_temperature', ds['temperature'])
except:
pass
md_type = ds['md-type']
if 'Langevin' in md_type:
p.addValue('x_asap_langevin_friction', ds['friction'])
......
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