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import unittest
from mantid.simpleapi import logger
import numpy as np
import json
from AbinsModules import AbinsTestHelpers, CalculateSingleCrystal, LoadCASTEP
def old_python():
"""" Check if Python has proper version."""
is_python_old = AbinsTestHelpers.old_python()
if is_python_old:
Krzysztof Dymkowski
committed
logger.warning("Skipping AbinsCalculateSingleCrystalTest because Python is too old.")
return is_python_old
def skip_if(skipping_criteria):
"""
Skip all tests if the supplied function returns true.
Python unittest.skipIf is not available in 2.6 (RHEL6) so we'll roll our own.
"""
def decorate(cls):
if skipping_criteria():
for attr in cls.__dict__.keys():
if callable(getattr(cls, attr)) and 'test' in attr:
delattr(cls, attr)
return cls
return decorate
@skip_if(old_python)
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committed
class AbinsCalculateSingleCrystalTest(unittest.TestCase):
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_temperature = 10 # 10 K, temperature for the benchmark
# data
# Use case: one k-point
_c6h6 = "benzene_CalculateSingleCrystal"
# Use case: many k-points
_si2 = "Si2-sc_CalculateSingleCrystal"
def tearDown(self):
AbinsTestHelpers.remove_output_files(list_of_names=["CalculateSingleCrystal"])
# test input
def test_wrong_input(self):
filename = self._si2 + ".phonon"
full_path_filename = AbinsTestHelpers.find_file(filename=filename)
castep_reader = LoadCASTEP(input_dft_filename=full_path_filename)
good_data = castep_reader.read_phonon_file()
# wrong filename
self.assertRaises(ValueError, CalculateSingleCrystal, filename=1,
temperature=self._temperature, abins_data=good_data)
# wrong temperature
self.assertRaises(ValueError, CalculateSingleCrystal, filename=full_path_filename,
temperature=-10, abins_data=good_data)
# data from object of type AtomsData instead of object of type AbinsData
bad_data = good_data.extract()["atoms_data"]
self.assertRaises(ValueError, CalculateSingleCrystal, filename=full_path_filename,
temperature=self._temperature, abins_data=bad_data)
# main test
def test_good_case(self):
self._good_case(name=self._c6h6)
self._good_case(name=self._si2)
# helper functions
def _good_case(self, name=None):
# calculation of crystal data
good_data = self._get_good_data(filename=name)
good_tester = CalculateSingleCrystal(filename=AbinsTestHelpers.find_file(filename=name + ".phonon"),
temperature=self._temperature,
abins_data=good_data["DFT"])
calculated_data = good_tester.calculate_data().extract()
# check if evaluated crystal data is correct
self.assertEqual(True, np.allclose(good_data["dw_crystal_data"], calculated_data["dw_crystal_data"]))
# check if loading crystal data is correct
new_tester = CalculateSingleCrystal(filename=AbinsTestHelpers.find_file(filename=name + ".phonon"),
temperature=self._temperature,
abins_data=good_data["DFT"])
loaded_data = new_tester.load_data().extract()
self.assertEqual(True, np.allclose(calculated_data["dw_crystal_data"], loaded_data["dw_crystal_data"]))
def _get_good_data(self, filename=None):
castep_reader = LoadCASTEP(input_dft_filename=AbinsTestHelpers.find_file(filename=filename + ".phonon"))
crystal = self._prepare_data(filename=AbinsTestHelpers.find_file(filename=filename + "_crystal_DW.txt"))
return {"DFT": castep_reader.read_phonon_file(), "dw_crystal_data": crystal}
# noinspection PyMethodMayBeStatic
def _prepare_data(self, filename=None):
"""Reads a correct values from ASCII file."""
with open(filename) as data_file:
correct_data = json.loads(data_file.read().replace("\n", " ").
replace("array", "").
replace("([", "[").
replace("])", "]").
replace("'", '"'))
correct_data = np.asarray(correct_data)
return correct_data
if __name__ == '__main__':
unittest.main()