def test_fleurinp_modifier1(create_fleurinp):
"""Tests if fleurinp_modifier with various modifations on species"""
from masci_tools.io.fleurxmlmodifier import ModifierTask
fleurinp_tmp = create_fleurinp(inpxmlfilefolder)
fm = FleurinpModifier(fleurinp_tmp)
fm.set_inpchanges({'dos': True, 'Kmax': 3.9})
fm.shift_value({'Kmax': 0.1}, 'rel')
fm.shift_value_species_label(' 222', 'radius', 3, mode='abs')
fm.set_species('all', {'mtSphere': {'radius': 3.333}})
fm.undo()
changes = fm.changes()
assert changes == [
ModifierTask(name='set_inpchanges', args=({
'dos': True,
'Kmax': 3.9
},), kwargs={}),
ModifierTask(name='shift_value', args=({
'Kmax': 0.1
}, 'rel'), kwargs={}),
ModifierTask(name='shift_value_species_label',
args=(' 222', 'radius', 3),
kwargs={'mode': 'abs'})
]
fm.show(validate=True)
fm.freeze()
fm = FleurinpModifier(fleurinp_tmp)
fm.set_inpchanges({'dos': True, 'Kmax': 3.9})
fm.undo(revert_all=True)
changes = fm.changes()
assert changes == []
def test_fleurinp_modifier1(create_fleurinp):
"""Tests if fleurinp_modifier with various modifations on species"""
fleurinp_tmp = create_fleurinp(inpxmlfilefolder)
fm = FleurinpModifier(fleurinp_tmp)
fm.set_inpchanges({'dos': True, 'Kmax': 3.9})
fm.shift_value({'Kmax': 0.1}, 'rel')
fm.shift_value_species_label(' 222', 'radius', 3, mode='abs')
fm.set_species('all', {'mtSphere': {'radius': 3.333}})
fm.undo()
changes = fm.changes()
assert changes == [('set_inpchanges', {
'Kmax': 3.9,
'dos': True
}), ('shift_value', {
'Kmax': 0.1
}, 'rel'), ('shift_value_species_label', ' 222', 'radius', 3, 'abs')]
fm.show(validate=True)
fm.freeze()
fm = FleurinpModifier(fleurinp_tmp)
fm.set_inpchanges({'dos': True, 'Kmax': 3.9})
fm.undo(revert_all=True)
changes = fm.changes()
assert changes == []
def test_fleurinp_modifier_regression(create_fleurinp, inpxml_etree, file_regression):
"""Tests if fleurinp_modifier with various other modifations methods,
the detailed tests for method functionality is tested elsewhere."""
fleurinp_tmp = create_fleurinp(inpxmlfilefolder)
fm = FleurinpModifier(fleurinp_tmp)
fm.set_inpchanges({'dos': True, 'Kmax': 3.9})
fm.shift_value({'Kmax': 0.1}, 'rel')
fm.shift_value_species_label(' 222', 'radius', 3, mode='abs')
fm.set_species('all', {'mtSphere': {'radius': 3.333}})
#fm.set_nkpts(500, gamma='T')
#fm.set_kpath({'gamma': (0, 0, 0), 'L': (0.1, 0.1, 0.1)}, 300)
with pytest.deprecated_call():
fm.add_num_to_att('/fleurInput/calculationSetup/scfLoop', 'minDistance', 4)
#fm.set_species1
fm.show()
new_fleurinp = fm.freeze()
file_regression.check(new_fleurinp.get_content('inp.xml'), extension='.xml')