def get_computer(name='localhost'):
"""Get local computer.
Sets up local computer with 'name' or reads it from database,
if it exists.
:param name: Name of local computer
:return: The computer node
:rtype: :py:class:`aiida.orm.Computer`
"""
from aiida.orm import Computer
from aiida.common.exceptions import NotExistent
try:
computer = Computer.get(name)
except NotExistent:
computer = Computer(
name=name,
description='localhost computer set up by aiida_gudhi tests',
hostname='localhost',
workdir=tempfile.mkdtemp(),
transport_type='local',
scheduler_type='direct',
enabled_state=True)
computer.store()
return computer
def test_get_transport(self):
"""
Test the get_transport method of Computer
"""
import tempfile
from aiida.orm import Computer
from aiida.orm.backend import construct_backend
new_comp = Computer(name='bbb',
hostname='localhost',
transport_type='local',
scheduler_type='direct',
workdir='/tmp/aiida')
new_comp.store()
# Configure the computer - no parameters for local transport
authinfo = self.backend.authinfos.create(
computer=new_comp, user=self.backend.users.get_automatic_user())
authinfo.store()
transport = new_comp.get_transport()
# It's on localhost, so I see files that I create
with transport:
with tempfile.NamedTemporaryFile() as f:
self.assertEquals(transport.isfile(f.name), True)
# Here the file should have been deleted
self.assertEquals(transport.isfile(f.name), False)
def setUpClass(cls, *args, **kwargs):
super(TestVerdiCodeSetup, cls).setUpClass(*args, **kwargs)
from aiida.orm import Computer
new_comp = Computer(name='comp',
hostname='localhost',
transport_type='local',
scheduler_type='direct',
workdir='/tmp/aiida')
new_comp.store()
def setUpClass(cls):
super(TestVerdiDataTrajectory, cls).setUpClass()
new_comp = Computer(name='comp',
hostname='localhost',
transport_type='local',
scheduler_type='direct',
workdir='/tmp/aiida')
new_comp.store()
cls.ids = cls.create_trajectory_data()
def setUpClass(cls):
super(TestVerdiDataStructure, cls).setUpClass()
from aiida.orm import Computer
new_comp = Computer(name='comp',
hostname='localhost',
transport_type='local',
scheduler_type='direct',
workdir='/tmp/aiida')
new_comp.store()
cls.ids = cls.create_structure_data()
def fixture_computer_localhost(fixture_work_directory):
"""Return a `Computer` instance mocking a localhost setup."""
from aiida.orm import Computer
computer = Computer(name='localhost',
hostname='localhost',
transport_type='local',
scheduler_type='direct',
workdir=fixture_work_directory).store()
computer.set_default_mpiprocs_per_machine(1)
yield computer
def setUpClass(cls):
super(TestVerdiDataRemote, cls).setUpClass()
new_comp = Computer(name='comp',
hostname='localhost',
transport_type='local',
scheduler_type='direct',
workdir=tempfile.mkdtemp())
new_comp.store()
b = construct_backend()
aiidauser = b.users.get_automatic_user()
authinfo = DbAuthInfo(dbcomputer=new_comp.dbcomputer,
aiidauser=aiidauser.dbuser)
authinfo.save()
def get_or_create_local_computer(work_directory, name="localhost"):
"""Retrieve or setup a local computer.
Parameters
----------
work_directory : str
path to a local directory for running computations in
name : str
name of the computer
Returns
-------
aiida.orm.computers.Computer
"""
from aiida.common import NotExistent
from aiida.orm import Computer
try:
computer = Computer.objects.get(label=name)
except NotExistent:
computer = Computer(
label=name,
hostname="localhost",
description="localhost computer, set up by aiida_crystal17 tests",
transport_type="local",
scheduler_type="direct",
workdir=os.path.abspath(work_directory),
)
computer.store()
computer.set_minimum_job_poll_interval(0.0)
computer.configure()
return computer
def get_computer(name=LOCALHOST_NAME, workdir=None):
"""Get AiiDA computer.
Loads computer 'name' from the database, if exists.
Sets up local computer 'name', if it isn't found in the DB.
:param name: Name of computer to load or set up.
:param workdir: path to work directory
Used only when creating a new computer.
:return: The computer node
:rtype: :py:class:`aiida.orm.Computer`
"""
from aiida.orm import Computer
from aiida.common.exceptions import NotExistent
try:
computer = Computer.objects.get(label=name)
except NotExistent:
if workdir is None:
workdir = tempfile.mkdtemp()
computer = Computer(
label=name,
description='localhost computer set up by aiida_diff tests',
hostname=name,
workdir=workdir,
transport_type='local',
scheduler_type='direct')
computer.store()
computer.set_minimum_job_poll_interval(0.)
computer.configure()
return computer
def aiida_localhost(temp_dir): # pylint: disable=redefined-outer-name
"""Get an AiiDA computer for localhost.
Usage::
def test_1(aiida_localhost):
name = aiida_localhost.get_name()
# proceed to set up code or use 'aiida_local_code_factory' instead
:return: The computer node
:rtype: :py:class:`aiida.orm.Computer`
"""
from aiida.orm import Computer
from aiida.common.exceptions import NotExistent
name = 'localhost-test'
try:
computer = Computer.objects.get(name=name)
except NotExistent:
computer = Computer(
name=name,
description='localhost computer set up by test manager',
hostname=name,
workdir=temp_dir,
transport_type='local',
scheduler_type='direct')
computer.store()
computer.set_minimum_job_poll_interval(0.)
computer.configure()
return computer
def get_computer(name=TEST_COMPUTER, workdir=None):
"""Get AiiDA computer.
Loads computer 'name' from the database, if exists.
Sets up local computer 'name', if it isn't found in the DB.
:param name: Name of computer to load or set up.
:param workdir: path to work directory
Used only when creating a new computer.
:return: The computer node
:rtype: :py:class:`aiida.orm.Computer`
"""
from aiida.orm import Computer
from aiida.common.exceptions import NotExistent
try:
computer = Computer.objects.get(name=name)
except NotExistent:
if workdir is None:
workdir = tempfile.mkdtemp()
computer = Computer(
name=name,
description='localhost computer set up by aiida_alloy tests',
hostname=name,
workdir=workdir,
transport_type='local',
scheduler_type='direct')
computer.store()
computer.set_default_mpiprocs_per_machine(1)
computer.configure()
return computer
def get_computer(temp_dir):
"""
Create and store a new computer, and return it
"""
from aiida.orm import Computer
computer = Computer(name='localhost',
description='my computer',
hostname='localhost',
workdir=temp_dir,
transport_type='local',
scheduler_type='direct',
enabled_state=True)
computer.store()
return computer
def prepare_computer(computername, workdir):
"""Create new computer in db or read computer from db if it already exists."""
from aiida.orm import Computer
from aiida.orm.querybuilder import QueryBuilder
# first check if computer exists already in database
qb = QueryBuilder()
qb.append(Computer, tag='computer')
all_computers = qb.dict()
computer_found_in_db = False
if len(all_computers) > 0:
for icomp in range(len(all_computers)):
c = all_computers[icomp].get('computer').get('*')
if c.get_name() == computername:
computer_found_in_db = True
comp = c
# if it is not there create a new one
if not computer_found_in_db:
#comp = Computer(computername, 'test computer', transport_type='local', scheduler_type='direct', workdir=workdir)
comp = Computer(computername,
'test computer',
transport_type='local',
scheduler_type='direct',
workdir=workdir)
comp.set_default_mpiprocs_per_machine(4)
comp.store()
print('computer stored now cofigure')
comp.configure()
else:
print('found computer in database')
# return computer
return comp
def test_validate_transfer_inputs(aiida_localhost, tmp_path, temp_dir):
"""Test the `TransferCalculation` validators."""
from aiida.orm import Computer
from aiida.calculations.transfer import check_node_type, validate_transfer_inputs
fake_localhost = Computer(
label='localhost-fake',
description='extra localhost computer set up by test',
hostname='localhost-fake',
workdir=temp_dir,
transport_type='local',
scheduler_type='direct'
)
fake_localhost.store()
fake_localhost.set_minimum_job_poll_interval(0.)
fake_localhost.configure()
inputs = {
'source_nodes': {
'unused_node': orm.RemoteData(computer=aiida_localhost, remote_path=str(tmp_path)),
},
'instructions':
orm.Dict(
dict={
'local_files': [('inexistent_node', None, None)],
'remote_files': [('inexistent_node', None, None)],
'symlink_files': [('inexistent_node', None, None)],
}
),
'metadata': {
'computer': fake_localhost
},
}
expected_list = []
expected_list.append((
f' > remote node `unused_node` points to computer `{aiida_localhost}`, '
f'not the one being used (`{fake_localhost}`)'
))
expected_list.append(check_node_type('local_files', 'inexistent_node', None, orm.FolderData))
expected_list.append(check_node_type('remote_files', 'inexistent_node', None, orm.RemoteData))
expected_list.append(check_node_type('symlink_files', 'inexistent_node', None, orm.RemoteData))
expected_list.append(' > node `unused_node` provided as inputs is not being used')
expected = '\n\n'
for addition in expected_list:
expected = expected + addition + '\n'
result = validate_transfer_inputs(inputs, None)
assert result == expected
result = check_node_type('list_name', 'node_label', None, orm.RemoteData)
expected = ' > node `node_label` requested on list `list_name` not found among inputs'
assert result == expected
result = check_node_type('list_name', 'node_label', orm.FolderData(), orm.RemoteData)
expected_type = orm.RemoteData.class_node_type
expected = f' > node `node_label`, requested on list `list_name` should be of type `{expected_type}`'
assert result == expected
def setUp(self):
from aiida.orm import Computer
self.comp = Computer.get('comp')
self.runner = CliRunner()
self.this_folder = os.path.dirname(__file__)
self.this_file = os.path.basename(__file__)
def setUp(self):
self.comp = Computer.get('comp')
self.runner = CliRunner()
self.this_folder = os.path.dirname(__file__)
self.this_file = os.path.basename(__file__)
self.cli_runner = CliRunner()
def test_deletion(self):
"""Test computer deletion."""
from aiida.orm import CalcJobNode, Computer
from aiida.common.exceptions import InvalidOperation
newcomputer = Computer(name='testdeletioncomputer',
hostname='localhost',
transport_type='local',
scheduler_type='pbspro',
workdir='/tmp/aiida').store()
# This should be possible, because nothing is using this computer
orm.Computer.objects.delete(newcomputer.id)
calc = CalcJobNode(computer=self.computer)
calc.set_option('resources', {
'num_machines': 1,
'num_mpiprocs_per_machine': 1
})
calc.store()
# This should fail, because there is at least a calculation
# using this computer (the one created just above)
with self.assertRaises(InvalidOperation):
orm.Computer.objects.delete(self.computer.id) # pylint: disable=no-member
def set_deneb_defaults(options_template):
from aiida.orm import Computer
options_template.max_wallclock_seconds = DEFAULT_OPTIONS[
'max_wallclock_seconds']
options_template.resources = DEFAULT_OPTIONS['resources']
options_template.queue_name = DEFAULT_OPTIONS['queue_name']
options_template.computer = Computer.get(DEFAULT_OPTIONS['computer'])
def test_mixed(self):
from aiida.orm import Computer
os.environ['VISUAL'] = 'sleep 1; vim -cwq'
os.environ['EDITOR'] = 'sleep 1; vim -cwq'
label = 'mixed_computer'
options_dict = generate_setup_options_dict(
replace_args={'label': label})
options_dict_full = options_dict.copy()
options_dict.pop('non-interactive', 'None')
non_interactive_options_dict = {}
non_interactive_options_dict['enabled'] = None
non_interactive_options_dict['prepend-text'] = options_dict.pop(
'prepend-text')
non_interactive_options_dict['append-text'] = options_dict.pop(
'append-text')
non_interactive_options_dict['shebang'] = options_dict.pop('shebang')
non_interactive_options_dict['scheduler'] = options_dict.pop(
'scheduler')
# In any case, these would be managed by the visual editor
user_input = "\n".join(
generate_setup_options_interactive(options_dict))
options = generate_setup_options(non_interactive_options_dict)
result = self.runner.invoke(setup_computer, options, input=user_input)
self.assertIsNone(
result.exception,
msg="There was an unexpected exception. Output: {}".format(
result.output))
new_computer = Computer.get(label)
self.assertIsInstance(new_computer, Computer)
self.assertEqual(new_computer.description,
options_dict_full['description'])
self.assertEqual(new_computer.hostname, options_dict_full['hostname'])
self.assertEqual(new_computer.get_transport_type(),
options_dict_full['transport'])
self.assertEqual(new_computer.get_scheduler_type(),
options_dict_full['scheduler'])
self.assertTrue(new_computer.is_enabled())
self.assertEqual(new_computer.get_mpirun_command(),
options_dict_full['mpirun-command'].split())
self.assertEqual(new_computer.get_shebang(),
options_dict_full['shebang'])
self.assertEqual(new_computer.get_workdir(),
options_dict_full['work-dir'])
self.assertEqual(new_computer.get_default_mpiprocs_per_machine(),
int(options_dict_full['mpiprocs-per-machine']))
# For now I'm not writing anything in them
self.assertEqual(new_computer.get_prepend_text(),
options_dict_full['prepend-text'])
self.assertEqual(new_computer.get_append_text(),
options_dict_full['append-text'])
def create_computer(self, **kwargs):
"""
Return a generator for the Computers
"""
defaults = dict(label='localhost',
hostname='localhost',
transport_type='core.local'
if AIIDA_MAJOR_VERSION > 1 else 'local',
scheduler_type='core.direct'
if AIIDA_MAJOR_VERSION > 1 else 'direct',
workdir=str(self._workdir))
kwargs.update(defaults)
computer = Computer(**kwargs).store()
# Need to configure the computer before using
# Otherwise there is no AuthInfo
computer.configure()
return computer
def test_data_loaded(self):
"""
Check that the data is indeed in the DB when calling load_node
"""
from aiida.orm import Computer
from aiida.orm import load_node
self.assertTrue(is_dbenv_loaded())
self.assertEqual(load_node(self.data_pk).uuid, self.data.uuid)
self.assertEqual(Computer.get('localhost').uuid, self.computer.uuid)
def setUp(self):
comp = Computer.get('comp')
self.r = RemoteData()
p = tempfile.mkdtemp()
self.r.set_remote_path(p)
with open(p + '/file.txt', 'w') as f:
f.write("test string")
self.r.set_computer(comp)
self.r.store()
self.cli_runner = CliRunner()
def localhost(fresh_aiida_env, localhost_dir):
"""Fixture for a local computer called localhost. This is currently not in the AiiDA fixtures."""
try:
computer = Computer.objects.get(name='localhost')
except NotExistent:
computer = Computer(name='localhost',
hostname='localhost',
transport_type='local',
scheduler_type='direct',
workdir=localhost_dir.strpath).store()
return computer
def setUpClass(cls):
"""
Create some computers to test the ComputerParamType parameter type for the command line infrastructure
We create an initial computer with a random name and then on purpose create two computers with a name
that matches exactly the ID and UUID, respectively, of the first one. This allows us to test
the rules implemented to solve ambiguities that arise when determing the identifier type
"""
super(TestComputerParamType, cls).setUpClass()
kwargs = {
'hostname': 'localhost',
'transport_type': 'local',
'scheduler_type': 'direct',
'workdir': '/tmp/aiida'
}
cls.param = ComputerParamType()
cls.entity_01 = Computer(name='computer_01', **kwargs).store()
cls.entity_02 = Computer(name=str(cls.entity_01.pk), **kwargs).store()
cls.entity_03 = Computer(name=str(cls.entity_01.uuid),
**kwargs).store()
def setUpClass(cls, *args, **kwargs):
"""Create a new computer> I create a new one because I want to configure it and I don't want to
interfere with other tests"""
super(TestVerdiComputerCommands, cls).setUpClass(*args, **kwargs)
from aiida.orm import Computer
cls.computer_name = "comp_cli_test_computer"
cls.comp = Computer(name=cls.computer_name,
hostname='localhost',
transport_type='local',
scheduler_type='direct',
workdir='/tmp/aiida')
cls.comp.store()
def get_computer(name='localhost'):
"""Setup localhost computer"""
from aiida.orm import Computer
from aiida.common.exceptions import NotExistent
try:
computer = Computer.get(name)
except NotExistent:
import tempfile
computer = Computer(
name=name,
description='localhost computer set up by aiida_gudhi tests',
hostname='localhost',
workdir=tempfile.mkdtemp(),
transport_type='local',
scheduler_type='direct',
enabled_state=True)
computer.store()
return computer
def get_localhost(self):
"""Setup localhost computer"""
from aiida.orm import Computer
computer = Computer(
name='localhost',
description='my computer',
hostname='localhost',
workdir=tempfile.mkdtemp(),
transport_type='local',
scheduler_type='direct',
enabled_state=True)
return computer
def get_or_create_local_computer(work_directory, name='localhost'):
"""Retrieve or setup a local computer
Parameters
----------
work_directory : str
path to a local directory for running computations in
name : str
name of the computer
Returns
-------
aiida.orm.computers.Computer
"""
try:
computer = Computer.objects.get(label=name)
except NotExistent:
computer = Computer(
label=name,
hostname='localhost',
description=('localhost computer, '
'set up by aiida_lammps tests'),
transport_type='local',
scheduler_type='direct',
workdir=os.path.abspath(work_directory),
)
computer.store()
computer.configure()
return computer
def test_duplicate(cmd_test_env):
"""Test the duplicate command"""
from aiida.orm import Computer, Code
_ = cmd_test_env
runner = CliRunner()
runner.invoke(duplicate_fe, ["-Y", "localhost"], catch_exceptions=False)
assert Computer.get(label='localhost-fw')
assert Computer.get(
label='localhost-fw').scheduler_type == "fireworks_scheduler.default"
runner.invoke(duplicate_fe, ["-Y", "localhost", "--suffix", 'fe'],
catch_exceptions=False)
assert Computer.get(label='localhost-fe')
runner.invoke(duplicate_fe,
["-Y", "localhost", "--suffix", 'fc', '--include-codes'],
catch_exceptions=False)
assert Computer.get(label='localhost-fc')
assert Code.get_from_string("bash@localhost-fc")
runner.invoke(
duplicate_fe,
["-Y", "localhost", "--job-should-keep-env", "--suffix", 'env'],
catch_exceptions=False)
assert Computer.get(label='localhost-env')
assert Computer.get(
label='localhost-env').scheduler_type == "fireworks_scheduler.keepenv"
def generate_calc(self):
from aiida.orm import Code, Computer, CalculationFactory
from aiida.common.datastructures import calc_states
CustomCalc = CalculationFactory('simpleplugins.templatereplacer')
computer = Computer.get("localhost")
calc = CustomCalc(computer=computer, withmpi=True)
calc.set_resources({"num_machines": 1, "num_mpiprocs_per_machine": 1})
calc.store()
calc._set_state(calc_states.FINISHED)
return calc
def generate_calc():
from aiida.orm import Code, Computer, CalculationFactory
from aiida.common.datastructures import calc_states
CustomCalc = CalculationFactory('simpleplugins.templatereplacer')
computer = Computer.get("localhost")
calc = CustomCalc(computer=computer, withmpi=True)
calc.set_resources({"num_machines": 1, "num_mpiprocs_per_machine": 1})
calc.store()
calc._set_state(calc_states.FINISHED)
return calc