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import os
import time
from ase.test import cli
from ase.db import connect
cmd = """
ase build H | ase run emt -d testase.json &&
ase build H2O | ase run emt -d testase.json &&
ase build O2 | ase run emt -d testase.json &&
ase build H2 | ase run emt -f 0.02 -d testase.json &&
ase build O2 | ase run emt -f 0.02 -d testase.json &&
ase build -x fcc Cu | ase run emt -E 5,1 -d testase.json &&
ase db -v testase.json natoms=1,Cu=1 --delete --yes &&
ase db -v testase.json "H>0" -k hydro=1,abc=42,foo=bar &&
ase db -v testase.json "H>0" --delete-keys foo"""
def count(n, *args, **kwargs):
m = len(list(con.select(columns=['id'], *args, **kwargs)))
assert m == n, (m, n)
t0 = time.time()
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
con = connect(name)
t1 = time.time()
if 'postgres' in name:
con.delete([row.id for row in con.select()])
cli(cmd.replace('testase.json', name))
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)
cli('ase -T gui --terminal {}@3'.format(name))
con.delete([id])
if name != 'testase.json': # transfer between db formats
if name == 'testase.db':
from_db = 'testase.json'
factor = 2
else:
from_db = 'testase.db'
factor = 3
cli('ase db {} --insert-into {}'.format(from_db, name))
count(5 * factor)
count(3 * factor, 'hydro')
count(0, 'foo')
count(3 * factor, abc=42)
count(3 * factor, 'abc')
count(0, 'abc,foo')
count(3 * factor, 'abc,hydro')
count(0, foo='bar')
count(factor, formula='H2')
count(factor, formula='H2O')
count(3 * factor, 'fmax<0.1')
count(factor, '0.5<mass<1.5')
count(5 * factor, 'energy')
t2 = time.time()
print('----------------------------------')
print('Finnished test for {}'.format(name))
print('runtime = {} sec'.format(t2 - t1))
print('----------------------------------')
print('Total runtime = {} sec'.format(t2 - t0))
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