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_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_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')
def test_fleurinp_modifier_included_files(create_fleurinp, inpxml_etree, file_regression):
"""Tests if fleurinp_modifier with various other modifations methods,
the detailed tests for method functionality is tested elsewhere."""
TEST_FOLDER = os.path.dirname(os.path.abspath(__file__))
TEST_FOLDER = os.path.abspath(os.path.join(TEST_FOLDER, '../files/included_xml_files'))
INPXML_FILE = os.path.join(TEST_FOLDER, 'inp.xml')
KPTSXML_FILE = os.path.join(TEST_FOLDER, 'kpts.xml')
SYMXML_FILE = os.path.join(TEST_FOLDER, 'sym.xml')
fleurinp_tmp = create_fleurinp(INPXML_FILE, additional_files=[KPTSXML_FILE, SYMXML_FILE])
fm = FleurinpModifier(fleurinp_tmp)
#Modify main inp.xml file
fm.set_inpchanges({'dos': True, 'Kmax': 3.9})
fm.shift_value({'Kmax': 0.1}, 'rel')
#Modify included xml files
fm.delete_tag('symmetryOperations')
fm.create_tag('symmetryOperations')
fm.create_tag('kPointList')
fm.create_tag('kPoint', occurrences=0)
fm.set_attrib_value('name', 'TEST', contains='kPointList', occurrences=0)
fm.set_text('kPoint', [0.0, 0.0, 0.0],
complex_xpath="/fleurInput/cell/bzIntegration/kPointLists/kPointList[@name='TEST']/kPoint")
fm.show()
new_fleurinp = fm.freeze()
assert new_fleurinp.files == ['kpts.xml', 'sym.xml', 'inp.xml']
file_content = [
new_fleurinp.get_content('inp.xml'),
new_fleurinp.get_content('kpts.xml'),
new_fleurinp.get_content('sym.xml')
]
file_regression.check('\n'.join(file_content), extension='.xml')