def new_database_with_daemon(aiida_profile):
"""When you run something in aiida v1, it will be done in its own runner,
which is a mini daemon in and of its own.
However, in 0.12 the global daemon is the only one that can
submit, update and retrieve job calculations.
Therefore, we must configure and start it before running JobProcesses
"""
if aiida_version() < cmp_version('1.0.0a1'):
from aiida.backends.utils import set_daemon_user
from aiida.cmdline.commands.daemon import Daemon
from aiida.common import setup
set_daemon_user(aiida_profile.email)
daemon = Daemon()
daemon.logfile = os.path.join(aiida_profile.config_dir,
setup.LOG_SUBDIR, setup.CELERY_LOG_FILE)
daemon.pidfile = os.path.join(aiida_profile.config_dir,
setup.LOG_SUBDIR, setup.CELERY_PID_FILE)
daemon.celerybeat_schedule = os.path.join(aiida_profile.config_dir,
setup.DAEMON_SUBDIR,
'celerybeat-schedule')
if daemon.get_daemon_pid() is None:
daemon.daemon_start()
else:
daemon.daemon_restart()
yield aiida_profile
daemon.kill_daemon()
aiida_profile.reset_db()
else:
yield aiida_profile
aiida_profile.reset_db()
def get_computer(name=TEST_COMPUTER, workdir=None, configure=False):
"""Get local computer.
Sets up local computer with 'name' or reads it from database,
if it exists.
:param name: Name of local computer
:param workdir: path to work directory (required if creating a new computer)
:param configure: whether to congfigure a new computer for the user email
:return: The computer node
:rtype: :py:class:`aiida.orm.Computer`
"""
from aiida.common.exceptions import NotExistent
if aiida_version() >= cmp_version("1.0.0a2"):
from aiida.orm.backend import construct_backend
backend = construct_backend()
get_computer = lambda name: backend.computers.get(name=name)
create_computer = backend.computers.create
else:
from aiida.orm import Computer
get_computer = Computer.get
create_computer = Computer
try:
computer = get_computer(name)
except NotExistent:
if workdir is None:
raise ValueError(
"to create a new computer, a work directory must be supplied")
computer = create_computer(
name=name,
description='localhost computer set up by aiida_crystal17 tests',
hostname=name,
workdir=workdir,
transport_type='local',
scheduler_type='direct',
enabled_state=True)
computer.store()
if configure:
try:
# aiida-core v1
from aiida.control.computer import configure_computer
configure_computer(computer)
except ImportError:
configure_computer_v012(computer)
return computer
import pytest
from aiida_crystal17.aiida_compatability import aiida_version, cmp_version
def get_main_code(workdir):
"""get the crystal17.basic code """
computer = tests.get_computer(workdir=workdir)
# get code
code = tests.get_code(entry_point='crystal17.main', computer=computer)
return code
# TODO fails on sqlalchemy for aiida v0.12 because of error in computer config
@pytest.mark.skipif(
aiida_version() < cmp_version('1.0.0a1') and tests.is_sqla_backend(),
reason="Error in obtaining authinfo for computer configuration")
def test_full(new_database, new_workdir):
from aiida_crystal17.calculations.cry_main_immigrant import CryMainImmigrantCalculation
computer = tests.get_computer(workdir=new_workdir, configure=True)
code = tests.get_code(entry_point='crystal17.main', computer=computer)
inpath = os.path.join(TEST_DIR, "input_files", 'nio_sto3g_afm.crystal.d12')
outpath = os.path.join(TEST_DIR, "output_files",
'nio_sto3g_afm.crystal.out')
shutil.copy(inpath, new_workdir)
shutil.copy(outpath, new_workdir)
resources = {'num_machines': 1, 'num_mpiprocs_per_machine': 16}