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from time import time
import ase.db
from ase import Atoms
for name in ['x.json', 'x.db']:
print(name)
db = ase.db.connect(name, append=False)
db.write(Atoms(), x=1, data={'a': 1})
db.update(1, y=2, data={'b': 2})
db.update(1, delete_keys=['x'])
row = db.get(1)
print(row.y, row.data)
assert 'x' not in row
db.update(1, atoms=Atoms('H'))
row = db.get(1)
print(row.y, row.data, row.numbers)
assert (row.numbers == [1]).all()
assert sorted(row.data) == ['a', 'b']
db.write(Atoms(), id=1)
row = db.get(1)
assert len(row.data) == 0
assert len(row.key_value_pairs) == 0
assert len(row.numbers) == 0
# N = 100
N = 5
for i in range(N):
db.write(Atoms('H10'), i=i, data={'c': 3})
t0 = time()
for id in range(2, 2 + N):
db.update(id, z=3)
print(time() - t0)
# This should be faster for large N:
t0 = time()
with db:
for id in range(2, 2 + N):
db.update(id, z=3)
print(time() - t0)
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