class TestRegression:
@pytest.fixture
def inject_mocks(self, mocker):
# Prevent calls to show so we can get the current figure using
# gcf()
mocker.patch('matplotlib.pyplot.show')
mocker.resetall()
def teardown_method(self):
# Ensure figures are closed
matplotlib.pyplot.close('all')
@pytest.mark.parametrize('dispersion_args', disp_params)
def test_plots_contain_expected_data(self, inject_mocks, dispersion_args):
euphonic.cli.dispersion.main(dispersion_args)
line_data = get_current_plot_line_data()
with open(disp_output_file, 'r') as f:
expected_line_data = json.load(f)[args_to_key(dispersion_args)]
# Increase tolerance if asr present - can give slightly
# different results with different libs
if any(['--asr' in arg for arg in dispersion_args]):
atol = 1.5e-6
else:
atol = sys.float_info.epsilon
for key, value in line_data.items():
if key == 'xy_data':
# numpy can only auto convert 2D lists - xy_data has
# dimensions (n_lines, 2, n_points) so check in a loop
for idx, line in enumerate(value):
npt.assert_allclose(line,
expected_line_data[key][idx],
atol=atol)
else:
assert value == expected_line_data[key]
@pytest.mark.parametrize(
'dispersion_args',
[[quartz_phonon_file, '--save-to'], [quartz_phonon_file, '-s']])
def test_plot_save_to_file(self, inject_mocks, tmpdir, dispersion_args):
output_file = str(tmpdir.join('test.png'))
euphonic.cli.dispersion.main(dispersion_args + [output_file])
assert os.path.exists(output_file)
@pytest.mark.parametrize(
'dispersion_args',
[[os.path.join(get_data_path(), 'crystal', 'crystal_LZO.json')],
[
os.path.join(get_data_path(), 'force_constants', 'NaCl',
'FORCE_CONSTANTS')
]])
def test_invalid_file_raises_value_error(self, dispersion_args):
with pytest.raises(ValueError):
euphonic.cli.dispersion.main(dispersion_args)
def get_qpt_freqs_dir(material):
return os.path.join(get_data_path(), 'qpoint_frequencies', material)
def get_dw_dir(material):
return os.path.join(get_data_path(), 'debye_waller', material)
class TestRegression:
@pytest.fixture
def inject_mocks(self, mocker):
# Prevent calls to show so we can get the current figure using
# gcf()
mocker.patch('matplotlib.pyplot.show')
mocker.resetall()
def teardown_method(self):
# Ensure figures are closed
matplotlib.pyplot.close('all')
@pytest.mark.parametrize('powder_map_args', powder_map_params)
def test_plots_produce_expected_image(self, inject_mocks, powder_map_args):
euphonic.cli.powder_map.main(powder_map_args)
image_data = get_current_plot_image_data()
with open(powder_map_output_file, 'r') as expected_data_file:
expected_image_data = json.load(expected_data_file)[args_to_key(
powder_map_args)]
for key, value in image_data.items():
if key == 'extent':
# Lower bound of y-data (energy) varies by up to ~2e-6 on
# different systems when --asr is used, compared to
# the upper bound of 100s of meV this is effectively zero,
# so increase tolerance to allow for this
npt.assert_allclose(value, expected_image_data[key], atol=2e-6)
elif isinstance(value, list) and isinstance(value[0], float):
# Errors of 2-4 epsilon seem to be common when using
# broadening, so slightly increase tolerance
npt.assert_allclose(value,
expected_image_data[key],
atol=1e-14)
else:
assert value == expected_image_data[key]
@pytest.mark.parametrize(
'powder_map_args',
[[nacl_prim_fc_file, '--save-to'], [nacl_prim_fc_file, '-s']])
def test_plot_save_to_file(self, inject_mocks, tmpdir, powder_map_args):
output_file = str(tmpdir.join('test.png'))
euphonic.cli.powder_map.main(powder_map_args + [output_file] +
quick_calc_params)
assert os.path.exists(output_file)
@pytest.mark.parametrize(
'powder_map_args',
[[os.path.join(get_data_path(), 'util', 'qgrid_444.txt')]])
def test_invalid_file_raises_value_error(self, powder_map_args):
with pytest.raises(ValueError):
euphonic.cli.powder_map.main(powder_map_args)
@pytest.mark.parametrize('powder_map_args',
[[nacl_prim_fc_file, '-w=incoherent']])
def test_invalid_weights_raises_causes_exit(self, powder_map_args):
# Argparse should call sys.exit on invalid choices
with pytest.raises(SystemExit) as err:
euphonic.cli.powder_map.main(powder_map_args)
assert err.type == SystemExit
assert err.value.code == 2
def get_spectrum_dir():
return os.path.join(get_data_path(), 'spectrum1dcollection')
def get_sf_dir(material):
return os.path.join(get_data_path(), 'structure_factor', material)
def get_filepath(filename):
return os.path.join(get_data_path(), 'readers', filename)
def get_spectrum2d_dir():
return os.path.join(get_data_path(), 'spectrum2d')
def get_qpt_ph_modes_dir(material):
return os.path.join(get_data_path(), 'qpoint_phonon_modes', material)
import os
import json
from unittest.mock import patch
import pytest
import numpy.testing as npt
# Required for mocking
import matplotlib.pyplot
from tests_and_analysis.test.utils import get_data_path, get_castep_path
from tests_and_analysis.test.script_tests.utils import (
get_script_test_data_path, get_current_plot_image_data, args_to_key)
import euphonic.cli.intensity_map
quartz_phonon_file = os.path.join(
get_data_path(), 'qpoint_phonon_modes', 'quartz',
'quartz_bandstructure_qpoint_phonon_modes.json')
lzo_phonon_file = get_castep_path('LZO', 'La2Zr2O7.phonon')
graphite_fc_file = get_castep_path('graphite', 'graphite.castep_bin')
intensity_map_output_file = os.path.join(get_script_test_data_path(),
'intensity-map.json')
intensity_map_params = [
[graphite_fc_file], [graphite_fc_file, '--v-min=0', '--v-max=1e-10'],
[graphite_fc_file, '--energy-unit=meV'],
[graphite_fc_file, '--weights=coherent', '--cmap=bone'],
[graphite_fc_file, '--weights=coherent', '--temperature=800'],
[graphite_fc_file, '-w', 'dos', '--y-label=DOS', '--title=DOS TITLE'],
[graphite_fc_file, '--e-min=50', '-u=cm^-1', '--x-label=wavenumber'],
[
graphite_fc_file, '--e-min=-100', '--e-max=1000', '--ebins=100',
'--energy-unit=cm^-1'
def get_filepath(filename):
return os.path.join(get_data_path(), 'crystal', filename)
def get_fc_dir():
return os.path.join(get_data_path(), 'force_constants')
import json
from unittest.mock import patch
import pytest
import numpy.testing as npt
# Required for mocking
import matplotlib.pyplot
from tests_and_analysis.test.utils import (get_data_path, get_castep_path,
get_phonopy_path)
from tests_and_analysis.test.script_tests.utils import (
get_script_test_data_path, get_current_plot_line_data, args_to_key)
import euphonic.cli.dispersion
cahgo2_fc_file = get_phonopy_path('CaHgO2', 'mp-7041-20180417.yaml')
lzo_fc_file = os.path.join(get_data_path(), 'force_constants',
'LZO_force_constants.json')
nacl_fc_file = get_phonopy_path('NaCl_cli_test', 'force_constants.hdf5')
nacl_phonon_file = os.path.join(get_phonopy_path('NaCl', 'band'), 'band.yaml')
nacl_phonon_hdf5_file = os.path.join(get_phonopy_path('NaCl', 'band'),
'band.hdf5')
quartz_phonon_file = os.path.join(
get_data_path(), 'qpoint_phonon_modes', 'quartz',
'quartz_bandstructure_qpoint_phonon_modes.json')
disp_output_file = os.path.join(get_script_test_data_path(), 'dispersion.json')
disp_params = [[cahgo2_fc_file], [cahgo2_fc_file, '--energy-unit=hartree'],
[
cahgo2_fc_file, '--x-label=wavenumber',
'--y-label=Energy (meV)', '--title=CaHgO2'
], [cahgo2_fc_file, '--reorder'],
[cahgo2_fc_file, '-u=1/cm', '--e-min=200'],