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import os
from pathlib import Path
import pytest
import numpy as np
from ase import Atoms
from ase.calculators.singlepoint import SinglePointCalculator
from ase.build import molecule, bulk
import ase.gui.ui as ui
from ase.gui.i18n import _
from ase.gui.gui import GUI
from ase.gui.save import save_dialog
from ase.gui.quickinfo import info
class GUIError(Exception):
def __init__(self, title, text=None):
super().__init__(title, text)
def mock_gui_error(title, text=None):
raise GUIError(title, text)
@pytest.fixture
def display():
pytest.importorskip('tkinter')
if not os.environ.get('DISPLAY'):
raise pytest.skip('no display')
@pytest.fixture
def gui(guifactory):
return guifactory(None)
@pytest.fixture(autouse=True)
def no_blocking_errors_monkeypatch(monkeypatch):
# If there's an unexpected error in one of the tests, we don't
# want a blocking dialog to lock the whole test suite:
for name in ['error', 'showerror', 'showwarning', 'showinfo']:
monkeypatch.setattr(ui, name, mock_gui_error)
#orig_ui_error = ui.error
#ui.error = mock_gui_error
#ui.showerror = mock_gui_error
#ui.showwarning = mock_gui_error
#ui.showinfo = mock_ugi_error
#yield
#ui.error = orig_ui_error
@pytest.fixture
def guifactory(display):
guis = []
def factory(images):
gui = GUI(images)
guis.append(gui)
return gui
yield factory
for gui in guis:
gui.exit()
@pytest.fixture
def atoms(gui):
atoms = bulk('Ti') * (2, 2, 2)
gui.new_atoms(atoms)
return atoms
@pytest.fixture
def animation(guifactory):
images = [bulk(sym) for sym in ['Cu', 'Ag', 'Au']]
gui = guifactory(images)
return gui
def test_nanotube(gui):
nt = gui.nanotube_window()
nt.apply()
nt.element[1].value = '?'
with pytest.raises(GUIError):
nt.apply()
nt.element[1].value = 'C'
nt.ok()
assert len(gui.images[0]) == 20
def test_nanoparticle(gui):
n = gui.nanoparticle_window()
n.element.symbol = 'Cu'
n.apply()
n.set_structure_data()
assert len(gui.images[0]) == 675
n.method.value = 'wulff'
n.update_gui_method()
n.apply()
def test_color(gui):
a = Atoms('C10', magmoms=np.linspace(1, -1, 10))
a.positions[:] = np.linspace(0, 9, 10)[:, None]
a.calc = SinglePointCalculator(a, forces=a.positions)
che = np.linspace(100, 110, 10)
mask = [0] * 10
mask[5] = 1
a.set_array('corehole_energies', np.ma.array(che, mask=mask))
gui.new_atoms(a)
c = gui.colors_window()
c.toggle('force')
c.toggle('magmom')
activebuttons = [button.active for button in c.radio.buttons]
assert activebuttons == [1, 0, 1, 0, 0, 1, 1, 1], activebuttons
c.toggle('corehole_energies')
c.change_mnmx(101, 120)
def test_settings(gui):
gui.new_atoms(molecule('H2O'))
s = gui.settings()
s.scale.value = 1.9
s.scale_radii()
def test_rotate(gui):
gui.window['toggle-show-bonds'] = True
gui.new_atoms(molecule('H2O'))
gui.rotate_window()
def test_open_and_save(gui):
mol = molecule('H2O')
for i in range(3):
mol.write('h2o.json')
gui.open(filename='h2o.json')
save_dialog(gui, 'h2o.cif@-1')
@pytest.mark.parametrize('filename', [
None, 'output.png', 'output.eps',
'output.pov', 'output.traj', 'output.traj@0',
])
def test_export_graphics(gui, with_bulk_ti, monkeypatch, filename):
# Monkeypatch the blocking dialog:
monkeypatch.setattr(ui.SaveFileDialog, 'go', lambda event: filename)
gui.save()
if filename is not None:
realfilename = filename.rsplit('@')[0]
assert Path(realfilename).is_file()
def test_fracocc(gui):
from ase.test.fio.test_cif import content
with open('./fracocc.cif', 'w') as fd:
fd.write(content)
gui.open(filename='fracocc.cif')
def test_povray(gui):
mol = molecule('H2O')
gui.new_atoms(mol) # not gui.set_atoms(mol)
n = gui.render_window()
assert n.basename_widget.value == 'H2O'
n.run_povray_widget.check.deselect()
n.keep_files_widget.check.select()
# can't set attribute n.run.povray_widge.value = False
n.ok()
ini = Path('./H2O.ini')
pov = Path('./H2O.pov')
assert ini.is_file()
assert pov.is_file()
with open(ini, 'r') as _:
_ = _.read()
assert 'H2O' in _
with open(pov, 'r') as _:
_ = _.read()
assert 'atom' in _
@pytest.fixture
def with_bulk_ti(gui):
atoms = bulk('Ti') * (2, 2, 2)
gui.new_atoms(atoms)
@pytest.fixture
def modify(gui, with_bulk_ti):
gui.images.selected[:4] = True
return gui.modify_atoms()
def test_select_atoms(gui, with_bulk_ti):
gui.select_all()
assert all(gui.images.selected)
gui.invert_selection()
assert not any(gui.images.selected)
def test_modify_element(gui, modify):
class MockElement:
Z = 79
modify.set_element(MockElement())
assert all(gui.atoms.symbols[:4] == 'Au')
assert all(gui.atoms.symbols[4:] == 'Ti')
def test_modify_tag(gui, modify):
modify.tag.value = 17
modify.set_tag()
tags = gui.atoms.get_tags()
assert all(tags[:4] == 17)
assert all(tags[4:] == 0)
def test_modify_magmom(gui, modify):
modify.magmom.value = 3
modify.set_magmom()
magmoms = gui.atoms.get_initial_magnetic_moments()
assert magmoms[:4] == pytest.approx(3)
assert all(magmoms[4:] == 0)
def test_repeat(gui):
fe = bulk('Fe')
gui.new_atoms(fe)
repeat = gui.repeat_window()
multiplier = [2, 3, 4]
expected_atoms = fe * multiplier
natoms= np.prod(multiplier)
for i, value in enumerate(multiplier):
repeat.repeat[i].value = value
repeat.change()
assert len(gui.atoms) == natoms
assert gui.atoms.positions == pytest.approx(expected_atoms.positions)
assert gui.atoms.cell == pytest.approx(fe.cell[:]) # Still old cell
repeat.set_unit_cell()
assert gui.atoms.cell[:] == pytest.approx(expected_atoms.cell[:])
def test_surface(gui):
assert len(gui.atoms) == 0
surf = gui.surface_window()
surf.element.symbol = 'Au'
surf.apply()
assert len(gui.atoms) > 0
assert gui.atoms.cell.rank == 2
def test_movie(animation):
movie = animation.movie_window
assert movie is not None
movie.play()
movie.stop()
movie.close()
def test_reciprocal(gui):
# XXX should test 1D, 2D, and it should work correctly of course
gui.new_atoms(bulk('Au'))
reciprocal = gui.reciprocal()
reciprocal.terminate()
exitcode = reciprocal.wait(timeout=5)
assert exitcode != 0
def test_bad_reciprocal(gui):
# No cell at all
with pytest.raises(GUIError):
gui.reciprocal()
def test_add_atoms(gui):
dia = gui.add_atoms()
dia.combobox.value = 'CH3CH2OH'
assert len(gui.atoms) == 0
dia.add()
assert str(gui.atoms.symbols) == str(molecule('CH3CH2OH').symbols)
def test_cell_editor(gui):
au = bulk('Au')
gui.new_atoms(au.copy())
dia = gui.cell_editor()
ti = bulk('Ti')
dia.update(ti.cell, ti.pbc)
dia.apply_vectors()
# Tolerance reflects the rounding (currently 7 digits)
tol = 3e-7
assert np.abs(gui.atoms.cell - ti.cell).max() < tol
dia.update(ti.cell * 2, ti.pbc)
dia.apply_magnitudes()
assert np.abs(gui.atoms.cell - 2 * ti.cell).max() < tol
dia.update(np.eye(3), ti.pbc)
dia.apply_angles()
assert abs(gui.atoms.cell.angles() - 90).max() < tol
newpbc = [0, 1, 0]
dia.update(np.eye(3), newpbc)
dia.apply_pbc()
assert (gui.atoms.pbc == newpbc).all()
def test_constrain(gui, atoms):
gui.select_all()
dia = gui.constraints_window()
assert len(atoms.constraints) == 0
dia.selected() # constrain selected
assert len(atoms.constraints) == 1
assert sorted(atoms.constraints[0].index) == list(range(len(atoms)))
def different_dimensionalities():
yield molecule('H2O')
yield Atoms('X', cell=[1, 0, 0], pbc=[1, 0, 0])
yield Atoms('X', cell=[1, 1, 0], pbc=[1, 1, 0])
yield bulk('Au')
@pytest.mark.parametrize('atoms', different_dimensionalities())
def test_quickinfo(gui, atoms):
gui.new_atoms(atoms)
# (Note: String can be in any language)
refstring = _('Single image loaded.')
infostring = info(gui)
assert refstring in infostring
dia = gui.quick_info_window()
# This is a bit weird and invasive ...
txt = dia.things[0].text
assert refstring in txt
def test_clipboard_copy(gui):
atoms = molecule('CH3CH2OH')
gui.new_atoms(atoms)
gui.select_all()
assert all(gui.selected_atoms().symbols == atoms.symbols)
gui.copy_atoms_to_clipboard()
newatoms = gui.clipboard.get_atoms()
assert newatoms is not atoms
assert newatoms == atoms
def test_clipboard_cut_paste(gui):
atoms = molecule('H2O')
gui.new_atoms(atoms.copy())
assert len(gui.atoms) == 3
gui.select_all()
gui.cut_atoms_to_clipboard()
assert len(gui.atoms) == 0
assert atoms == gui.clipboard.get_atoms()
def test_clipboard_paste_onto_empty(gui):
atoms = bulk('Ti')
gui.clipboard.set_atoms(atoms)
gui.paste_atoms_from_clipboard()
# (The paste includes cell and pbc when existing atoms are empty)
assert gui.atoms == atoms
def test_clipboard_paste_onto_existing(gui):
ti = bulk('Ti')
gui.new_atoms(ti.copy())
assert gui.atoms == ti
h2o = molecule('H2O')
gui.clipboard.set_atoms(h2o)
gui.paste_atoms_from_clipboard()
assert gui.atoms == ti + h2o
@pytest.mark.parametrize('text', [
'',
'invalid_atoms',
'[1, 2, 3]', # valid JSON but not Atoms
])
def test_clipboard_paste_invalid(gui, text):
gui.clipboard.set_text(text)
with pytest.raises(GUIError):
gui.paste_atoms_from_clipboard()
def window():
def hello(event=None):
print('hello', event)
menu = [('Hi', [ui.MenuItem('_Hello', hello, 'Ctrl+H')]),
('Hell_o', [ui.MenuItem('ABC', hello, choices='ABC')])]
win = ui.MainWindow('Test', menu=menu)
win.add(ui.Label('Hello'))
win.add(ui.Button('Hello', hello))
r = ui.Rows([ui.Label(x * 7) for x in 'abcd'])
win.add(r)
r.add('11111\n2222\n333\n44\n5')
def abc(x):
print(x, r.rows)
cb = ui.ComboBox(['Aa', 'Bb', 'Cc'], callback=abc)
win.add(cb)
rb = ui.RadioButtons(['A', 'B', 'C'], 'ABC', abc)
win.add(rb)
b = ui.CheckButton('Hello')
def hi():
print(b.value, rb.value, cb.value)
del r[2]
r.add('-------------')
win.add([b, ui.Button('Hi', hi)])
return win
def runcallbacks(win):
win.things[1].callback()
win.things[1].callback()
win.close()
def test_callbacks(display):
win = window()
win.win.after_idle(runcallbacks)
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