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# fmt: off
import numpy as np
import pytest
from ase import Atoms
from ase.build import molecule
from ase.calculators.emt import EMT
from ase.constraints import FixAtoms, FixBondLength
from ase.db import connect
from ase.io import read
@pytest.mark.parametrize('dbtype', ['json', 'db'])
def test_db2(testdir, dbtype):
name = f'testase.{dbtype}'
c = connect(name)
print(name, c)
id = c.reserve(abc=7)
c.delete([d.id for d in c.select(abc=7)])
id = c.reserve(abc=7)
assert c[id].abc == 7
a = c.get_atoms(id)
c.write(Atoms())
ch4 = molecule('CH4', calculator=EMT())
ch4.constraints = [FixAtoms(indices=[1]),
FixBondLength(0, 2)]
f1 = ch4.get_forces()
print(f1)
c.delete([d.id for d in c.select(C=1)])
chi = np.array([1 + 0.5j, 0.5])
if 'db' in name:
kvp = {'external_tables':
{'blabla': {'a': 1, 'b': 2, 'c': 3},
'lala': {'a': 0.01, 'b': 0.02, 'c': 0.0}}}
else:
kvp = {'a': 1}
id = c.write(ch4, key_value_pairs=kvp,
data={'1-butyne': 'bla-bla', 'chi': chi})
row = c.get(id)
print(row.data['1-butyne'], row.data.chi)
assert (row.data.chi == chi).all(), (row.data.chi, chi)
print(row)
assert len(c.get_atoms(C=1).constraints) == 2
f2 = c.get(C=1).forces
assert abs(f2.sum(0)).max() < 1e-14
f3 = c.get_atoms(C=1).get_forces()
assert abs(f1 - f3).max() < 1e-14
a = read(name, index=f'id={id}')[0]
f4 = a.get_forces()
assert abs(f1 - f4).max() < 1e-14
with pytest.raises(ValueError):
c.update(id, abc={'a': 42})
c.update(id, grr='hmm')
row = c.get(C=1)
assert row.id == id
assert (row.data.chi == chi).all()
for row in c.select(include_data=False):
assert len(row.data) == 0
with pytest.raises(ValueError):
c.write(ch4, foo=['bar', 2]) # not int, bool, float or str
with pytest.raises(ValueError):
c.write(Atoms(), pi='3.14') # float as a string
with pytest.raises(ValueError):
c.write(Atoms(), pi_rounded='3') # int as a string
with pytest.raises(ValueError):
c.write(Atoms(), relaxed='False') # bool as a string
with pytest.raises(ValueError):
c.write(Atoms(), fmax=0.0) # reserved word
with pytest.raises(ValueError):
c.write(Atoms(), S=42) # chemical symbol as key
id = c.write(Atoms(),
b=np.bool_(True),
i=np.int64(42),
n=np.nan,
x=np.inf,
s='NaN2',
A=42)
row = c[id]
assert isinstance(row.b, bool)
assert isinstance(row.i, int)
assert np.isnan(row.n)
assert np.isinf(row.x)
# Make sure deleting a single key works:
id = c.write(Atoms(), key=7)
c.update(id, delete_keys=['key'])
assert 'key' not in c[id]
e = [row.get('energy') for row in c.select(sort='energy')]
assert len(e) == 5 and abs(e[0] - 1.991) < 0.0005
# Test the offset keyword
ids = [row.get('id') for row in c.select()]
offset = 2
assert next(c.select(offset=offset)).id == ids[offset]
assert 'grr' in c.get_all_key_names()
def test_sqlite_user(testdir):
"""Make sure user=someone works. Is called username in SQLite."""
db = connect('test_user.db')
assert list(db.select(user='someone')) == []
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