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"""Testing of "ase db" command-line interface."""
from pathlib import Path
import pytest
from ase import Atoms
from ase.build import bulk, molecule
from ase.db import connect
@pytest.fixture(scope='module')
def dbfile(tmp_path_factory) -> str:
"""Create a database file (x.db) with two rows."""
path = tmp_path_factory.mktemp('db') / 'x.db'
with connect(path) as db:
db.write(Atoms())
db.write(molecule('H2O'), key_value_pairs={'carrots': 3})
db.write(bulk('Ti'), key_value_pairs={'oranges': 42, 'carrots': 4})
return str(path)
def test_insert_into(cli, dbfile):
"""Test --insert-into."""
out = Path(dbfile).with_name('x1.db')
# Insert 1 row:
cli.ase(
*f'db {dbfile} --limit 1 --insert-into {out} --progress-bar'.split())
# Count:
txt = cli.ase(*f'db {out} --count'.split())
num = int(txt.split()[0])
assert num == 1
def test_analyse(cli, dbfile):
txt = cli.ase('db', dbfile, '--show-keys')
print(txt)
assert 'carrots: 2' in txt
assert 'oranges: 1' in txt
def test_show_values(cli, dbfile):
txt = cli.ase('db', dbfile, '--show-values', 'oranges,carrots')
print(txt)
assert 'carrots: [3..4]' in txt
def check_tokens(tokens):
# Order of headers is not reproducible so we just check
# that certain headers are included:
assert {'id', 'age', 'formula'} < set(tokens)
assert 'H2O' in tokens
assert 'Ti2' in tokens
def test_table(cli, dbfile):
txt = cli.ase('db', dbfile)
print(txt)
tokens = [token.strip() for token in txt.split('|')]
check_tokens(tokens)
def test_table_csv(cli, dbfile):
txt = cli.ase('db', dbfile, '--csv')
print(txt)
tokens = txt.split(', ')
check_tokens(tokens)
def test_long(cli, dbfile):
txt = cli.ase('db', dbfile, 'formula=Ti2', '--long')
print(txt)
assert 'length' in txt # about cell vector lengths
assert 'oranges' in txt
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