File size: 2,741 Bytes
5708f7d | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 | import hashlib
import json
import subprocess
from pathlib import Path
APP = Path('/app')
PROJECT = APP / 'vendor' / 'project'
EXPECTED = json.loads((Path('/tests/fixtures') / 'expected_output.json').read_text())
def run_report():
output = APP / 'output.json'
output.unlink(missing_ok=True)
completed = subprocess.run(
['python3', str(APP / 'tools/orbital_check.py'), '--input', str(APP / 'data/casebook.json'), '--output', str(output)],
cwd=APP, capture_output=True, text=True, timeout=30,
)
assert completed.returncode == 0, completed.stderr
assert output.exists()
return json.loads(output.read_text())
def test_gate_artifact_schema():
report = run_report()
assert report.keys() == EXPECTED.keys()
assert report['schema_version'] == 'orbital-report.v1'
assert isinstance(report['records'], list)
assert len(report['records']) == 6
assert report['summary']['case_count'] == 6
def test_core_restricted_and_open_shell():
report = run_report()
by_id = {record['id']: record for record in report['records']}
assert by_id['benzene_restricted'] == EXPECTED['records'][0]
assert by_id['radical_open_shell']['closed_shell'] is False
assert by_id['radical_open_shell']['status'] == 'ok'
def test_core_unrestricted_and_summary():
report = run_report()
by_id = {record['id']: record for record in report['records']}
assert by_id['unrestricted_equal']['closed_shell'] is True
assert report['summary']['ok_count'] == 3
assert report['summary']['closed_shell_count'] == 2
def test_core_missing_attributes_are_distinct():
report = run_report()
missing = {record['id']: record['missing'] for record in report['records'] if record['status'] == 'missing_attribute'}
assert missing == {'missing_coefficients': 'mocoeffs', 'missing_energies': 'moenergies', 'missing_homos': 'homos'}
assert report['summary']['missing_attribute_count'] == 3
def test_edge_casebook_and_runner_are_not_replaced():
casebook = json.loads((APP / 'data/casebook.json').read_text())
assert casebook['schema_version'] == 'orbital-casebook.v1'
assert [case['id'] for case in casebook['cases']] == [record['id'] for record in EXPECTED['records']]
runner = APP / 'tools/orbital_check.py'
assert hashlib.sha256(runner.read_bytes()).hexdigest() == '3688079b50d508debcf0efce02011d6328cbde0d464ac93325bca0023b2d0939'
def test_gate_real_modules_remain_in_source_tree():
for relative in ['src/cclib/method/calculationmethod.py', 'src/cclib/method/orbitals.py', 'src/cclib/parser/data.py', 'src/cclib/parser/gaussianparser.py']:
path = PROJECT / relative
assert path.is_file()
assert path.stat().st_size > 500
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