Example #1
0
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 == []
Example #3
0
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')