def test_fleurinp_modifier2(create_fleurinp, inpxml_etree):
"""Tests if fleurinp_modifier with various other modifations methods,
the detailed tests for method functionality is tested elsewhere."""
from aiida_fleur.tools.xml_util import eval_xpath
fleurinp_tmp = create_fleurinp(inpxmlfilefolder)
etree = inpxml_etree(inpxmlfilefolder)
fm = FleurinpModifier(fleurinp_tmp)
actions = fm.get_avail_actions()
assert isinstance(actions, dict)
new_tag = eval_xpath(etree, '/fleurInput/calculationSetup/scfLoop')
fm.delete_tag('/fleurInput/calculationSetup/scfLoop')
fm.replace_tag('/fleurInput/calculationSetup/cutoffs', new_tag)
fm.delete_att('/fleurInput/calculationSetup/soc', 'theta')
fm.create_tag('/fleurInput/calculationSetup/soc', 'theta')
fm.xml_set_all_text('/fleurInput/cell/symmetryOperations/symOp/row-1', 'test text')
fm.xml_set_text_occ('/fleurInput/cell/symmetryOperations/symOp/row-1', 'test text')
fm.xml_set_text('/fleurInput/cell/symmetryOperations/symOp/row-1', 'test text')
fm.xml_set_all_attribv('/fleurInput/calculationSetup/soc', 'theta', 12)
fm.xml_set_first_attribv('/fleurInput/calculationSetup/soc', 'theta', 12)
fm.xml_set_attribv_occ('/fleurInput/calculationSetup/soc', 'theta', 12)
fm.set_species_label(' 222', {'mtSphere': {'radius': 3.333}})
fm.set_atomgr_att_label(attributedict={'force': [('relaxXYZ', 'FFF')]}, atom_label=' 222')
fm.set_atomgr_att(attributedict={'force': [('relaxXYZ', 'TFF')]}, species='Fe-1')
fm.set_nkpts(500, gamma='T')
fm.set_kpath({'gamma': (0, 0, 0), 'L': (0.1, 0.1, 0.1)}, 300)
fm.add_num_to_att('/fleurInput/calculationSetup/soc', 'theta', 4)
#fm.set_species1
fm.show()
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')