def test_query_construction_1(self):
"""Test query construction."""
from aiida.tools.dbimporters.plugins.cod import CodDbImporter
import re
codi = CodDbImporter()
q_sql = codi.query_sql(
id=['1000000', 3000000],
element=['C', 'H', 'Cl'],
number_of_elements=5,
chemical_name=['caffeine', 'serotonine'],
formula=['C6 H6'],
volume=[100, 120.005],
spacegroup='P -1',
a=[10.0 / 3, 1],
alpha=[10.0 / 6, 0],
measurement_temp=[0, 10.5],
measurement_pressure=[1000, 1001],
determination_method=['single crystal', None]
)
# Rounding errors occur in Python 3 thus they are averted using
# the following precision stripping regular expressions.
q_sql = re.sub(r'(\d\.\d{6})\d+', r'\1', q_sql)
q_sql = re.sub(r'(120.00)39+', r'\g<1>4', q_sql)
self.assertEqual(q_sql, \
'SELECT file, svnrevision FROM data WHERE '
"(status IS NULL OR status != 'retracted') AND "
'(a BETWEEN 3.332333 AND 3.334333 OR '
'a BETWEEN 0.999 AND 1.001) AND '
'(alpha BETWEEN 1.665666 AND 1.667666 OR '
'alpha BETWEEN -0.001 AND 0.001) AND '
"(chemname LIKE '%caffeine%' OR "
"chemname LIKE '%serotonine%') AND "
"(method IN ('single crystal') OR method IS NULL) AND "
"(formula REGEXP ' C[0-9 ]' AND "
"formula REGEXP ' H[0-9 ]' AND "
"formula REGEXP ' Cl[0-9 ]') AND "
"(formula IN ('- C6 H6 -')) AND "
'(file IN (1000000, 3000000)) AND '
'(cellpressure BETWEEN 999 AND 1001 OR '
'cellpressure BETWEEN 1000 AND 1002) AND '
'(celltemp BETWEEN -0.001 AND 0.001 OR '
'celltemp BETWEEN 10.499 AND 10.501) AND '
"(nel IN (5)) AND (sg IN ('P -1')) AND "
'(vol BETWEEN 99.999 AND 100.001 OR '
'vol BETWEEN 120.004 AND 120.006)')
def test_query_construction_1(self):
from aiida.tools.dbimporters.plugins.cod import CodDbImporter
codi = CodDbImporter()
q = codi.query_sql(id=["1000000", 3000000],
element=["C", "H", "Cl"],
number_of_elements=5,
chemical_name=["caffeine", "serotonine"],
formula=["C6 H6"],
volume=[100, 120.005],
spacegroup="P -1",
a=[10.0 / 3, 1],
alpha=[10.0 / 6, 0],
measurement_temp=[0, 10.5],
measurement_pressure=[1000, 1001],
determination_method=["single crystal", None])
self.assertEquals(q, \
"SELECT file, svnrevision FROM data WHERE "
"(status IS NULL OR status != 'retracted') AND "
"(method IN ('single crystal') OR method IS NULL) AND "
"(file IN (1000000, 3000000)) AND "
"(chemname LIKE '%caffeine%' OR "
"chemname LIKE '%serotonine%') AND "
"(formula IN ('- C6 H6 -')) AND "
"(a BETWEEN 3.33233333333 AND 3.33433333333 OR "
"a BETWEEN 0.999 AND 1.001) AND "
"(celltemp BETWEEN -0.001 AND 0.001 OR "
"celltemp BETWEEN 10.499 AND 10.501) AND "
"(vol BETWEEN 99.999 AND 100.001 OR "
"vol BETWEEN 120.004 AND 120.006) AND "
"(alpha BETWEEN 1.66566666667 AND 1.66766666667 OR "
"alpha BETWEEN -0.001 AND 0.001) AND "
"(cellpressure BETWEEN 999 AND 1001 OR "
"cellpressure BETWEEN 1000 AND 1002) AND "
"(formula REGEXP ' C[0-9 ]' AND "
"formula REGEXP ' H[0-9 ]' AND "
"formula REGEXP ' Cl[0-9 ]') AND "
"(nel IN (5)) AND (sg IN ('P -1'))")