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()
Example #2
0
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')