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Added better expected error messages to deformity tests #584

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Nov 3, 2020
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Added better expected error messages to deformity tests #584

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126 changes: 99 additions & 27 deletions tests/models/test_structures.py
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Original file line number Diff line number Diff line change
Expand Up @@ -43,29 +43,98 @@ def test_bad_structures(bad_structures, mapper):

deformities = (
None,
{"chemical_formula_anonymous": "AaBC"},
{"chemical_formula_anonymous": "BC"},
{"chemical_formula_anonymous": "A1B1"},
{"chemical_formula_anonymous": "BC1"},
{"chemical_formula_anonymous": "A9C"},
{"chemical_formula_anonymous": "A9.2B"},
{"chemical_formula_anonymous": "A2B90"},
{"chemical_formula_anonymous": "A2B10"},
{"chemical_formula_hill": "SiGe"},
{"chemical_formula_hill": "GeHSi"},
{"chemical_formula_hill": "CGeHSi"},
{"chemical_formula_hill": "HCGeSi"},
{"chemical_formula_reduced": "Ge1.0Si1.0"},
{"chemical_formula_reduced": "GeSi2.0"},
{"chemical_formula_reduced": "GeSi.2"},
{"chemical_formula_reduced": "Ge1Si"},
{"chemical_formula_reduced": "GeSi1"},
{"chemical_formula_reduced": "SiGe2"},
{"chemical_formula_reduced": "FaKeElEmENtS"},
{"chemical_formula_reduced": "abcd"},
{"chemical_formula_reduced": "a2BeH"},
{"chemical_formula_reduced": "............"},
{"chemical_formula_reduced": "Ag6 Cl2"},
(
{"chemical_formula_anonymous": "AaBC"},
"'chemical_formula_anonymous' AaBC has wrong labels: ('Aa', 'B', 'C') vs expected ('A', 'B', 'C')",
),
(
{"chemical_formula_anonymous": "BC"},
"'chemical_formula_anonymous' BC has wrong labels: ('B', 'C') vs expected ('A', 'B')",
),
(
{"chemical_formula_anonymous": "A1B1"},
"'chemical_formula_anonymous' A1B1 must omit proportion '1'",
),
(
{"chemical_formula_anonymous": "BC1"},
"'chemical_formula_anonymous' BC1 must omit proportion '1'",
),
(
{"chemical_formula_anonymous": "A9C"},
"'chemical_formula_anonymous' A9C has wrong labels: ('A', 'C') vs expected ('A', 'B')",
),
(
{"chemical_formula_anonymous": "A9.2B"},
"chemical_formula_anonymous\n string does not match regex",
),
(
{"chemical_formula_anonymous": "A2B90"},
"'chemical_formula_anonymous' A2B90 has wrong order: elements with highest proportion should appear first: [2, 90] vs expected [90, 2]",
),
(
{"chemical_formula_anonymous": "A2B10"},
"'chemical_formula_anonymous' A2B10 has wrong order: elements with highest proportion should appear first: [2, 10] vs expected [10, 2]",
),
(
{"chemical_formula_hill": "SiGe"},
"Elements in 'chemical_formula_hill' must appear in Hill order: ['Ge', 'Si'] not ['Si', 'Ge']",
),
(
{"chemical_formula_hill": "GeHSi"},
"Elements in 'chemical_formula_hill' must appear in Hill order: ['H', 'Ge', 'Si'] not ['Ge', 'H', 'Si']",
),
(
{"chemical_formula_hill": "CGeHSi"},
"Elements in 'chemical_formula_hill' must appear in Hill order: ['C', 'H', 'Ge', 'Si'] not ['C', 'Ge', 'H', 'Si']",
),
(
{"chemical_formula_hill": "HCGeSi"},
"Elements in 'chemical_formula_hill' must appear in Hill order: ['C', 'H', 'Ge', 'Si'] not ['H', 'C', 'Ge', 'Si']",
),
(
{"chemical_formula_reduced": "Ge1.0Si1.0"},
"chemical_formula_reduced\n string does not match regex",
),
(
{"chemical_formula_reduced": "GeSi2.0"},
"chemical_formula_reduced\n string does not match regex",
),
(
{"chemical_formula_reduced": "GeSi.2"},
"chemical_formula_reduced\n string does not match regex",
),
(
{"chemical_formula_reduced": "Ge1Si"},
"Must omit proportion '1' from formula Ge1Si in 'chemical_formula_reduced'",
),
(
{"chemical_formula_reduced": "GeSi1"},
"Must omit proportion '1' from formula GeSi1 in 'chemical_formula_reduced'",
),
(
{"chemical_formula_reduced": "SiGe2"},
"Elements in 'chemical_formula_reduced' must appear in alphabetical order: ['Ge', 'Si'] not ['Si', 'Ge']",
),
(
{"chemical_formula_reduced": "FaKeElEmENtS"},
"Cannot use unknown chemical symbols ['Fa', 'Ke', 'El', 'Em', 'E', 'Nt'] in 'chemical_formula_reduced'",
),
(
{"chemical_formula_reduced": "abcd"},
"chemical_formula_reduced\n string does not match regex",
),
(
{"chemical_formula_reduced": "a2BeH"},
"chemical_formula_reduced\n string does not match regex",
),
(
{"chemical_formula_reduced": "............"},
"chemical_formula_reduced\n string does not match regex",
),
(
{"chemical_formula_reduced": "Ag6 Cl2"},
"chemical_formula_reduced\n string does not match regex",
),
)


Expand All @@ -75,9 +144,12 @@ def test_structure_deformities(good_structure, deformity):
of the data of a good structure.

"""
import re

if deformity is None:
return StructureResource(**good_structure)

deformity, message = deformity
good_structure["attributes"].update(deformity)
with pytest.raises(ValidationError, match=fr".*{re.escape(message)}.*"):
StructureResource(**good_structure)
else:
good_structure["attributes"].update(deformity)
with pytest.raises(ValidationError, match=fr".*{list(deformity.keys())[0]}.*"):
StructureResource(**good_structure)