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# fmt: off
import pytest
from ase.db import connect
cmd = """
ase -T build H | ase -T run emt -o testase.json &&
ase -T build H2O | ase -T run emt -o testase.json &&
ase -T build O2 | ase -T run emt -o testase.json &&
ase -T build H2 | ase -T run emt -f 0.02 -o testase.json &&
ase -T build O2 | ase -T run emt -f 0.02 -o testase.json &&
ase -T build -x fcc Cu | ase -T run emt -E 5,1 -o testase.json &&
ase -T db -v testase.json natoms=1,Cu=1 --delete --yes &&
ase -T db -v testase.json "H>0" -k hydro=1,abc=42,foo=bar &&
ase -T db -v testase.json "H>0" --delete-keys foo"""
dbtypes = ['json', 'db']
@pytest.mark.slow()
@pytest.mark.parametrize('dbtype', dbtypes)
def test_db(dbtype, cli, testdir):
def count(n, *args, **kwargs):
m = len(list(con.select(columns=['id'], *args, **kwargs)))
assert m == n, (m, n)
name = f'testase.{dbtype}'
cli.shell(cmd.replace('testase.json', name))
with connect(name) as con:
assert con.get_atoms(H=1)[0].magmom == 1
count(5)
count(3, 'hydro')
count(0, 'foo')
count(3, abc=42)
count(3, 'abc')
count(0, 'abc,foo')
count(3, 'abc,hydro')
count(0, foo='bar')
count(1, formula='H2')
count(1, formula='H2O')
count(3, 'fmax<0.1')
count(1, '0.5<mass<1.5')
count(5, 'energy')
id = con.reserve(abc=7)
assert con[id].abc == 7
for key in ['calculator', 'energy', 'abc', 'name', 'fmax']:
count(6, sort=key)
count(6, sort='-' + key)
con.delete([id])
cli.shell(f'ase -T gui --terminal -n 3 {name}')
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