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import os
import numpy as np
from ase import Atoms
from ase.calculators.emt import EMT
from ase.constraints import FixAtoms, FixBondLength
from ase.db import connect
from ase.io import read
from ase.build import molecule
from ase.test import must_raise
for name in ['testase.json', 'testase.db', 'postgresql']:
if name == 'postgresql':
if os.environ.get('POSTGRES_DB'): # gitlab-ci
name = 'postgresql://ase:ase@postgres:5432/testase'
else:
name = os.environ.get('ASE_TEST_POSTGRES_URL')
if name is None:
continue
c = connect(name)
print(name, c)
if 'postgres' in name:
c.delete([row.id for row in c.select()])
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])
id = c.write(ch4, 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()
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 + '@id=' + str(id))[0]
f4 = a.get_forces()
assert abs(f1 - f4).max() < 1e-14
with must_raise(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 must_raise(ValueError):
c.write(ch4, foo=['bar', 2]) # not int, bool, float or str
with must_raise(ValueError):
c.write(Atoms(), pi='3.14') # number as a string
with must_raise(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')
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
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