def test_missing_entry_response(self):
"""
Test that correct error is raised (ValueError) if the input is missing a computed entry.
"""
exp_path = os.path.join(self.test_dir, "exp_compounds_norm.json.gz")
calc_path = os.path.join(self.test_dir, "calc_missing_compounds.json.gz")
calculator = CorrectionCalculator()
with self.assertRaises(ValueError):
calculator.compute_from_files(exp_path, calc_path)
def test_normal_corrections(self):
"""
Test that the values in MPCompatiblity.yaml are reproduced correctly.
"""
exp_path = os.path.join(self.test_dir, "exp_compounds_norm.json.gz")
calc_path = os.path.join(self.test_dir, "calc_compounds_norm.json.gz")
calculator = CorrectionCalculator()
corrs = calculator.compute_from_files(exp_path, calc_path)
self.assertDictEqual(corrs, self.normal_corrections)
def test_no_uncertainties(self):
"""
Test that corrections can be calculated with no uncertainties.
"""
exp_path = os.path.join(self.test_dir, "exp_no_error_compounds.json.gz")
calc_path = os.path.join(self.test_dir, "calc_compounds_norm.json.gz")
calculator = CorrectionCalculator()
corrs = calculator.compute_from_files(exp_path, calc_path)
self.assertDictEqual(corrs, self.no_uncertainties_corrections)
def test_warnings_options(self):
"""
Test that compounds can be included/excluded using the allow_{warning} optional parameters.
"""
exp_path = os.path.join(self.test_dir, "exp_compounds_norm.json.gz")
calc_path = os.path.join(self.test_dir, "calc_compounds_norm.json.gz")
calculator = CorrectionCalculator(max_error=1, exclude_polyanions=[], allow_unstable=True)
corrs = calculator.compute_from_files(exp_path, calc_path)
self.assertDictEqual(corrs, self.warnings_allowed_corrections)