async def test_get_subscription_seats_exceeded_invalid_kind(
api_client: Client, mocker: MockFixture, mock_get_token_for_install: None
) -> None:
"""
Handle mismatch in subscription_blocker types between data parameter and
subscription_blocker.
"""
fake_redis = create_fake_redis_reply(
{
b"account_id": b"DF5C23EB-585B-4031-B082-7FF951B4DE15",
b"subscription_blocker": b"seats_exceeded",
b"data": b'{"kind":"trial_expired", "allowed_user_ids": [5234234]}',
}
)
mocker.patch(
"kodiak.event_handlers.get_redis", return_value=wrap_future(fake_redis)
)
async with api_client as api_client:
res = await api_client.get_subscription()
assert res == Subscription(
account_id="DF5C23EB-585B-4031-B082-7FF951B4DE15",
subscription_blocker=SeatsExceeded(allowed_user_ids=[]),
)
def test_evaluate_on_string_default_args(mocker: MockFixture):
text = 'MyClass'
prep_line = ['My', 'Class</t>']
types = [SplitContainer, SplitContainer]
result = EvaluationResult(prep_line, list(map(lambda t: t.__name__,
types)), [1.0, 2.0], 3.0)
scenarios = {EvaluationScenario('full_token_entropy'): result}
trained_model_mock = Mock(spec=TrainedModel)
trained_model_mock.get_entropies_for_text.return_value = ([1.0, 2.0],
prep_line, types)
mocked_metric = Mock(spec=callable,
return_value={TokenTypeSubset.full_set(): result})
mocker.patch('langmodels.evaluation.evaluation._get_metric_by_name',
new=lambda x: mocked_metric)
mocker.patch('langmodels.evaluation.evaluation.get_metrics_name',
new=lambda x: 'full_token_entropy')
actual = evaluate_model_on_string(trained_model_mock, text)
mocked_metric.assert_called_with(trained_model_mock, text, 'java', False,
None, sys.maxsize)
assert actual == [Evaluation(text, scenarios)]
def test_secrets(mocker: ptm.MockFixture) -> None:
get_encryption_key, encrypt_using_key, upload_secret, sys_exit = (
mocker.patch('ghsa.__main__.get_encryption_key'),
mocker.patch('ghsa.__main__.encrypt_using_key'),
mocker.patch('ghsa.__main__.upload_secret'),
mocker.patch('sys.exit'),
)
encryption_key = mocker.Mock(spec=str)
encryption_key_id = mocker.Mock(spec=str)
get_encryption_key.return_value = encryption_key, encryption_key_id
encrypt_using_key.return_value = mocker.ANY
main(
{
'a': '1',
'b': '2',
},
gh_token='token',
gh_repository='repo',
)
get_encryption_key.assert_called_once_with('repo', 'token')
assert encrypt_using_key.call_count == 2
encrypt_using_key.assert_any_call('1', key=encryption_key)
encrypt_using_key.assert_any_call('2', key=encryption_key)
assert upload_secret.call_count == 2
upload_secret.assert_any_call('repo', 'token', encryption_key_id, 'a',
mocker.ANY)
upload_secret.assert_any_call('repo', 'token', encryption_key_id, 'b',
mocker.ANY)
assert not sys_exit.called
def test_to_graph_should_return_distribution_skolemized(
mocker: MockFixture) -> None:
"""It returns a distribution graph isomorphic to spec."""
dataset = Dataset()
dataset.identifier = "http://example.com/datasets/1"
distribution1 = Distribution()
dataset.distributions.append(distribution1)
src = """
@prefix dct: <http://purl.org/dc/terms/> .
@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix prov: <http://www.w3.org/ns/prov#> .
<http://example.com/datasets/1> a dcat:Dataset ;
dcat:distribution
<http://wwww.digdir.no/.well-known/skolem/284db4d2-80c2-11eb-82c3-83e80baa2f94>
.
"""
mocker.patch(
"skolemizer.Skolemizer.add_skolemization",
return_value=skolemization,
)
g1 = Graph().parse(data=dataset.to_rdf(include_distributions=False),
format="turtle")
g2 = Graph().parse(data=src, format="turtle")
_isomorphic = isomorphic(g1, g2)
if not _isomorphic:
_dump_diff(g1, g2)
pass
assert _isomorphic
def test_noexc_smtpd_missing(self, mocker: MockFixture,
silence_event_loop_closed: bool):
# Hypothetical situation where factory() failed but no
# Exception was generated.
cont = Controller(Sink())
def hijacker(*args, **kwargs):
cont._thread_exception = None
# Must still return an (unmocked) _FakeServer to prevent a whole bunch
# of messy exceptions, although they doesn't affect the test at all.
return _FakeServer(cont.loop)
mocker.patch("aiosmtpd.controller._FakeServer", side_effect=hijacker)
mocker.patch("aiosmtpd.controller.SMTP",
side_effect=RuntimeError("Simulated Failure"))
expectedre = r"Unknown Error, failed to init SMTP server"
try:
with pytest.raises(RuntimeError, match=expectedre):
cont.start()
assert cont.smtpd is None
assert cont._thread_exception is None
finally:
cont.stop()
def test_app_add_with_custom_base_path(mocker: ptm.MockFixture) -> None:
server_url = '/api/v1/'
arg_base_path = '/'
spec_one = mocker.stub()
spec_one.servers = [
model.OASServer(url=server_url, variables={}),
]
apply_spec = mocker.patch('axion.plugins._aiohttp._apply_specification')
get_base_path = mocker.patch('axion.plugins._aiohttp._get_base_path')
the_app = app.AioHttpPlugin(configuration=mocker.ANY)
the_app.add_api(spec_one, base_path=arg_base_path)
assert 1 == len(the_app.api_base_paths)
assert arg_base_path in the_app.api_base_paths
assert server_url not in the_app.api_base_paths
apply_spec.assert_any_call(
for_app=the_app.root_app,
spec=spec_one,
)
get_base_path.assert_not_called()
async def test_est_workflow(async_client: AsyncClientFixture,
mocker: MockFixture, reg, host, port, pub_port,
timeout, expected_host):
mocked_is_remote_host = mocker.patch(
'cylc.uiserver.workflows_mgr.is_remote_host')
mocked_is_remote_host.side_effect = lambda x: True \
if x == 'remote' else False
mocked_client = mocker.patch(
'cylc.uiserver.workflows_mgr.WorkflowRuntimeClient')
mocked_client.return_value = async_client
mocked_get_host_ip_by_name = mocker.patch(
'cylc.uiserver.workflows_mgr.get_host_ip_by_name')
mocked_get_host_ip_by_name.side_effect = lambda x: 'remote_host' \
if x == 'remote' else x
r_reg, r_host, r_port, r_pub_port, r_client, r_result = await est_workflow(
reg, host, port, pub_port, timeout)
assert reg == r_reg
assert expected_host == r_host
assert port == r_port
assert pub_port == r_pub_port
assert r_client.__class__ == AsyncClientFixture
def test_user_professionals_generate_calendar(
user: User,
client_with_token: Client,
professionals: QuerySet,
mocker: MockFixture,
):
"""Should return a user professional."""
mock = mocker.patch("professionals.views.generate_for_professional")
obj = professionals.filter(user=user).first()
response = client_with_token.post(
reverse("user-professionals-generate-calendar", args=[obj.pk]))
data = response.json()
assert response.status_code == 200
assert data["status"] == "ok"
mock.assert_called_once_with(obj)
def test_all_companies_with_birthday(
company_factory,
client_factory,
manager_factory,
mocker: MockFixture
):
companies = company_factory.create_batch(3)
# Reset current tenant, as factories set in internally
set_current_tenant(None)
for company in companies:
client_factory.create_batch(
3, birthday=date(2019, 1, 1), company=company)
manager_factory.create_batch(3, user__company=company)
mock_user_to_user = mocker.patch(
'bot.api.cron.cron_client_events.UserToUserBirthday', autospec=True)
mock_users_to_manager = mocker.patch(
'bot.api.cron.cron_client_events.UsersToManagerBirthday', autospec=True)
with freeze_time(date(2019, 1, 1)):
birthday()
assert_that(mock_user_to_user.call_count, is_(3))
assert_that(mock_users_to_manager.call_count, is_(3))
def client(mocker: MockFixture) -> Generator[TestClient, None, None]:
# fix staelette.testclient get_event_loop status is close
def get_event_loop() -> asyncio.AbstractEventLoop:
try:
loop: asyncio.AbstractEventLoop = asyncio.get_event_loop()
if loop.is_closed():
loop = asyncio.new_event_loop()
except RuntimeError as e:
loop = asyncio.new_event_loop()
asyncio.set_event_loop(loop)
return loop
mocker.patch("asyncio.get_event_loop").return_value = get_event_loop()
client: TestClient = TestClient(create_app())
yield client
def test_pipeline_run_monitor_success(monkeypatch, mocker: MockFixture):
""" Test main function for expected success
"""
# arrange
monkeypatch.setenv("WORKSPACE_NAME", "mock_workspace_name")
monkeypatch.setenv("SUBSCRIPTION_ID", "mock_subscription_id")
monkeypatch.setenv("RESOURCE_GROUP", "mock_resource_group")
monkeypatch.setenv(
"APP_INSIGHTS_CONNECTION_STRING",
"InstrumentationKey=00000000-0000-0000-0000-000000000001")
# create mock logger by assign name and info function
mock_logger = logging.getLogger(
'src.PipelineRunMonitor.pipeline_run_monitor')
mock_logger_info = mocker.patch.object(mock_logger, 'info')
mock_workspace = mocker.patch(
"src.PipelineRunMonitor.pipeline_run_monitor.Workspace")
mock_run = mocker.patch("src.PipelineRunMonitor.pipeline_run_monitor.Run")
mock_run.return_value.get.return_value = mock_run
event = func.EventGridEvent(
id="xxx",
data={"runId": "xxx"},
topic="httpxxx",
subject="xxx",
event_type="Microsoft.MachineLearningServices.RunCompleted",
event_time=0,
data_version="xxx")
# act
main(event)
# assert
mock_logger_info.assert_called_once()
mock_workspace.assert_called_once()
def test_show_config(mocker: MockFixture) -> None:
mock_bucket = "test-bucket"
mock_config = "test-config"
mock_yaml_config = "test-yaml-config"
structured_config: StructuredConfig = {
"opta_version": "dev",
"date": datetime.utcnow().isoformat(),
"original_spec": mock_yaml_config,
"defaults": {},
}
mock_logger = mocker.patch("opta.commands.show.logger")
mocker.patch(
"opta.commands.show.AWS.get_all_remote_configs",
return_value={mock_bucket: {
mock_config: structured_config
}},
)
runner = CliRunner()
result = runner.invoke(config, ["--cloud", "aws"])
assert result.exit_code == 0
mock_logger.info.assert_called_once_with(
f"# Bucket Name: {mock_bucket}\n# Config Name: {mock_config}\n{mock_yaml_config}\n"
)
def test_check_opta_file_exists_file_does_not_exists_no_user_input(
mocker: MockFixture,
) -> None:
mock_config_path = "mock_config_path"
mock_no_user_config_path = ""
mock_os_path_exists = mocker.patch(
"opta.utils.os.path.exists", side_effect=[False, False]
)
mock_click_prompt = mocker.patch(
"opta.utils.click.prompt", return_value=mock_no_user_config_path
)
mock_system_exit = mocker.patch("opta.utils.sys.exit")
config_path = check_opta_file_exists(mock_config_path)
assert config_path == mock_no_user_config_path
mock_os_path_exists.assert_called_once_with(mock_config_path)
mock_click_prompt.assert_called_once_with(
"Enter a Configuration Path (Empty String will exit)",
default="",
type=click.STRING,
show_default=False,
)
mock_system_exit.assert_called_once_with(0)
def test_send_go_live_request(notify_api: Flask, sample_service: Service, mocker: MockFixture):
deal_id = "1"
search_deal_id_mock = mocker.patch("app.user.rest.ZenDeskSell.search_deal_id", return_value=deal_id)
send_create_service_mock = mocker.patch("app.user.rest.ZenDeskSell.send_create_service", return_value="1")
create_note_mock = mocker.patch("app.user.rest.ZenDeskSell.create_note", return_value="2")
data: Dict[str, Any] = {
"email_address": "*****@*****.**",
"service_name": "service_name",
"department_org_name": "department_org_name",
"intended_recipients": "intended_recipients",
"main_use_case": "main_use_case",
"notification_types": "notification_types",
"expected_volume": "expected_volume",
"service_url": "service_url",
"support_type": "go_live_request",
}
contact = ContactRequest(**data)
with notify_api.app_context():
assert ZenDeskSell().send_go_live_request(sample_service, sample_service.users[0], contact)
search_deal_id_mock.assert_called_once_with(sample_service)
send_create_service_mock.assert_not_called()
create_note_mock.assert_called_once_with(ZenDeskSell.NoteResourceType.DEAL, deal_id, contact)
def test_generate_future_availability_slots_task(
professionals: QuerySet,
services: QuerySet,
mocker: MockFixture,
):
"""Should generate future availability slots."""
professionals_generator = mocker.patch(
"schedule.availability.tasks.generate_for_professional")
services_generator = mocker.patch(
"schedule.availability.tasks.generate_for_service")
generate_future_availability_slots_task.apply_async()
assert professionals_generator.call_count == professionals.count()
assert services_generator.call_count == services.filter(
is_base_schedule=False).count()
professionals_generator.assert_called_with(
professionals.last(),
append_days=True,
)
services_generator.assert_called_with(
services.filter(is_base_schedule=False).last(),
append_days=True,
)
def test_force_unlock_gcp(self, mocker: MockFixture) -> None:
mock_layer = mocker.Mock(spec=Layer)
mock_layer.gen_providers.return_value = {
"terraform": {
"backend": {
"gcs": {
"bucket": "opta-tf-state-test-dev1",
"prefix": "dev1"
}
}
},
"provider": {
"google": {
"region": "us-central1",
"project": "dummy-project"
}
},
}
mocker.patch("opta.core.terraform.GCP")
mock_get_gcp_lock_id = mocker.patch(
"opta.core.terraform.Terraform._get_gcp_lock_id",
return_value="mock_gcp_lock_id",
)
mock_force_unlock_nice_run = mocker.patch(
"opta.core.terraform.nice_run")
Terraform.force_unlock(mock_layer)
mock_layer.gen_providers.assert_called_once_with(0, clean=False)
mock_get_gcp_lock_id.assert_called_once_with(mock_layer)
mock_force_unlock_nice_run.assert_called_once_with(
["terraform", "force-unlock", mock_get_gcp_lock_id.return_value],
check=True,
use_asyncio_nice_run=True,
)
async def test_handle(self, command_processor: CommandProcessor,
boolean2: Tuple[bool,
bool], mocker: MockFixture) -> None:
mocker.patch('mautrix_telegram.user.config', self.config)
mocker.patch('mautrix.bridge.commands.handler.command_handlers', {
"help": AsyncMock(),
"unknown-command": AsyncMock()
})
sender = u.User(UserID("@sender:example.org"))
result = await command_processor.handle(
room_id=RoomID("#mock_room:example.org"),
event_id=EventID("$H45H:example.org"),
sender=sender,
command="hElp",
args=[],
content=Mock(),
is_management=boolean2[0],
is_portal=boolean2[1])
assert result is None
command_handlers = mautrix.bridge.commands.handler.command_handlers
command_handlers["help"].mock.assert_called_once() # type: ignore
def test_db_verbosity(
cli_runner: testing.CliRunner,
mocker: ptm.MockFixture,
invoke_arg: t.List[str],
) -> None:
from loguru import logger
enable_spy = mocker.spy(logger, name='enable')
disable_spy = mocker.spy(logger, name='disable')
add_spy = mocker.spy(logger, name='add')
_ = mocker.patch('asyncpg_migrate.loader.load_configuration')
from asyncpg_migrate import main
@main.db.command(name='test', short_help='test command')
def test() -> None:
click.echo(1)
result = cli_runner.invoke(main.db, invoke_arg)
assert result.exit_code == 0
if invoke_arg[0] == '-v' or invoke_arg[0] == '--verbose':
assert enable_spy.called
assert not disable_spy.called
assert add_spy.mock_calls[0].kwargs == {
'format': '{time} {message}',
'filter': 'asyncpg-migrate',
'level': 'INFO',
}
elif invoke_arg[0] == '-vv':
assert enable_spy.called
assert not disable_spy.called
assert add_spy.mock_calls[0].kwargs == {
'format': '{time} {message}',
'filter': 'asyncpg-migrate',
'level': 'DEBUG',
}
elif invoke_arg[0] == '-vvv':
assert enable_spy.called
assert not disable_spy.called
assert add_spy.mock_calls[0].kwargs == {
'format': '{time} {message}',
'filter': 'asyncpg-migrate',
'level': 'TRACE',
}
else:
assert not enable_spy.called
assert disable_spy.called
assert not add_spy.called
def test_saved_chart_unknown_chart_id(mocker: MockFixture,
app_context: AppContext) -> None:
from superset.connectors.sqla.models import SqlaTable
from superset.explore.form_data.utils import check_access
with raises(ChartNotFoundError):
mocker.patch(dataset_find_by_id, return_value=SqlaTable())
mocker.patch(can_access_datasource, return_value=True)
mocker.patch(chart_find_by_id, return_value=None)
check_access(dataset_id=1, chart_id=1, actor=User())
def test_pait(self, mocker: MockFixture) -> None:
for i in app.auto_load_app.app_list:
self._clean_app_from_sys_module()
importlib.import_module(i)
patch = mocker.patch(f"pait.app.{i}.pait")
app.pait()
patch.assert_called_once()
class Demo:
pass
with pytest.raises(NotImplementedError) as e:
app.load_app(Demo)
exec_msg: str = e.value.args[0]
assert exec_msg.startswith("Pait not support")
def test_upload_secret(mocker: ptm.MockFixture) -> None:
put = mocker.patch('requests.put')
upload_secret(
mocker.ANY,
mocker.ANY,
mocker.ANY,
mocker.ANY,
mocker.ANY,
)
put.assert_called_once_with(
mocker.ANY,
headers=mocker.ANY,
json=mocker.ANY,
)
def test_review_notifier(
user: User,
professionals: QuerySet,
mocker: MockFixture,
):
"""Should run a notifier on save."""
mock = mocker.patch("communication.models.Review.notifier")
professional = professionals.exclude(user=user).first()
review = Review()
review.user = user
review.professional = professional
review.title = "title"
review.description = "description"
review.rating = RatingField.GOOD
review.save()
assert mock.call_count == 1
def test_load_app(self, mocker: MockFixture) -> None:
for i in app.auto_load_app.app_list:
patch = mocker.patch(f"pait.app.{i}.load_app")
app.load_app(
importlib.import_module(f"example.param_verify.{i}_example").
create_app()) # type: ignore
patch.assert_called_once()
class Demo:
pass
with pytest.raises(NotImplementedError) as e:
app.load_app(Demo)
exec_msg: str = e.value.args[0]
assert exec_msg.startswith("Pait not support")
def test_verify_parent_layer_client_error(mocker: MockFixture,
mocked_layer: Any) -> None:
mocked_get_terraform_outputs = mocker.patch(
"opta.commands.apply.get_terraform_outputs")
mocked_get_terraform_outputs.side_effect = ClientError(
error_response={"Error": {
"Code": "AccessDenied",
"Message": "Blah"
}},
operation_name="Blah",
)
mocked_layer.parent = mocker.Mock(spec=Layer)
mocked_layer.parent.name = "Parent Name"
with pytest.raises(UserErrors):
_verify_parent_layer(mocked_layer)
mocked_get_terraform_outputs.assert_called_once_with(mocked_layer.parent)
def test_view(self, mocker: MockFixture,
mocked_layer: Any) -> None: # noqa
# Opta file check
mocked_os_path_exists = mocker.patch("opta.utils.os.path.exists")
mocked_os_path_exists.return_value = os.path.join(
os.getcwd(), "tests", "fixtures", "dummy_data",
"dummy_config1.yaml")
mocker.patch("opta.commands.secret.set_kube_config")
mocked_create_namespace_if_not_exists = mocker.patch(
"opta.commands.secret.create_namespace_if_not_exists")
mocked_get_secret_name_and_namespace = mocker.patch(
"opta.commands.secret.get_secret_name_and_namespace")
mocked_get_secret_name_and_namespace.return_value = [
"manual-secrets",
"dummy_layer",
]
mocked_get_secrets = mocker.patch("opta.commands.secret.get_secrets")
mocked_get_secrets.return_value = {
"dummysecret": "1",
"b": "2",
"c": "3"
}
mocked_amplitude_client = mocker.patch(
"opta.commands.secret.amplitude_client", spec=AmplitudeClient)
mocked_amplitude_client.VIEW_SECRET_EVENT = amplitude_client.VIEW_SECRET_EVENT
runner = CliRunner()
result = runner.invoke(
view,
["dummysecret", "--env", "dummyenv", "--config", "dummyconfig"],
)
assert result.exit_code == 0
mocked_create_namespace_if_not_exists.assert_called_once_with(
"dummy_layer")
mocked_get_secrets.assert_called_once_with("dummy_layer",
"manual-secrets")
mocked_layer.assert_called_once_with("dummyconfig",
"dummyenv",
input_variables={},
strict_input_variables=False)
mocked_amplitude_client.send_event.assert_called_once_with(
amplitude_client.VIEW_SECRET_EVENT,
event_properties={
"org_name": "dummy_org_name",
"layer_name": "dummy_layer"
},
)
def test_custom_process_template(app_context: AppContext, mocker: MockFixture) -> None:
"""Test macro defined in custom template processor works."""
mock_dt = mocker.patch(
"tests.integration_tests.superset_test_custom_template_processors.datetime"
)
mock_dt.utcnow = mock.Mock(return_value=datetime(1970, 1, 1))
db = mock.Mock()
db.backend = "db_for_macros_testing"
tp = get_template_processor(database=db)
template = "SELECT '$DATE()'"
assert tp.process_template(template) == f"SELECT '1970-01-01'"
template = "SELECT '$DATE(1, 2)'"
assert tp.process_template(template) == "SELECT '1970-01-02'"
def test_init_setup(with_scenarios, mocker: MockFixture):
mock_resolve = mocker.patch("pydngconverter.compat.resolve_executable")
mock_resolve.return_value = Path(""), ""
dng = pydng.DNGConverter(*with_scenarios[0], **with_scenarios[-1])
dng_call = mocker.call(["Adobe DNG Converter", "dngconverter"],
"PYDNG_DNG_CONVERTER")
exif_call = mocker.call(["exiftool"], "PYDNG_EXIF_TOOL")
if dng.parameters.jpeg_preview == flags.JPEGPreview.NONE:
mock_resolve.assert_has_calls([dng_call])
mock_resolve.assert_called_once()
if dng.parameters.jpeg_preview == flags.JPEGPreview.MEDIUM:
mock_resolve.assert_has_calls([dng_call])
mock_resolve.assert_called_once()
if dng.parameters.jpeg_preview == flags.JPEGPreview.EXTRACT:
mock_resolve.assert_has_calls([dng_call, exif_call])
assert mock_resolve.call_count == 2
async def test_ok_signs(self, mocker: MockFixture,
fake_model_data_provider: ModelDataProvider):
fake_filter_name = mocker.Mock()
fake_filter_value = mocker.Mock()
mocked_search = mocker.patch('re.search')
compared_operator = fake_model_data_provider.get_comparison_operator(
fake_filter_name, fake_filter_value)
expected_operator = mocked_search.return_value.group.return_value
assert compared_operator == expected_operator
mocked_search.assert_called_once_with(
'__({})$'.format(fake_model_data_provider.COMPARISON_SIGNS),
fake_filter_name)
mocked_search.return_value.group.assert_called_once_with(1)
def test_get_ecr_auth_info(mocker: MockFixture) -> None:
mocked_layer = mocker.Mock(spec=Layer)
mocked_layer.gen_providers = lambda x: BASIC_APPLY[1]
mocked_ecr_client = mocker.Mock()
def mock_get_authorization_token(registryIds: List[str]) -> Dict[str, Any]:
decoded_auth_token = "username:password"
auth_token_bytes = decoded_auth_token.encode()
b64_auth_token = base64.b64encode(auth_token_bytes)
return {"authorizationData": [{"authorizationToken": b64_auth_token}]}
mocked_ecr_client.get_authorization_token = mock_get_authorization_token
patched_boto_client = mocker.patch("opta.commands.push.boto3.client")
patched_boto_client.return_value = mocked_ecr_client
assert get_ecr_auth_info(mocked_layer) == ("username", "password",)
def test_orca_mock(mocker: MockFixture):
"""Mock a call to orca."""
methanol = Molecule(PATH_MOLECULES / "methanol.xyz")
s = Settings()
s.specific.orca.main = "RKS B3LYP SVP Opt NumFreq TightSCF SmallPrint"
# print the orbitals
s.specific.orca.scf = " print[p_mos] 1"
job = orca(s, methanol)
run_mocked = mocker.patch("qmflows.run")
jobname = "ORCAjob"
dill_path = WORKDIR / jobname / "ORCAjob.dill"
plams_dir = WORKDIR / jobname
run_mocked.return_value = ORCA_Result(s,
methanol,
jobname,
dill_path=dill_path,
plams_dir=plams_dir)
rs = run_mocked(job)
assertion.isfinite(rs.energy)
assertion.isfinite(rs.runtime)
assertion.isfinite(np.sum(rs.dipole))
# steps until convergence
assertion.eq(rs.optcycles, 8)
# Check that hessian is symmetric
hess = rs.hessian
assertion.isclose(np.sum(hess - hess.T), 0.0)
# frequencies
frequencies = rs.frequencies
assertion.len_eq(frequencies, 18)
# Normal modes
normal_modes = rs.normal_modes
assertion.shape_eq(normal_modes, (18, 18))
# Orbitals
orbs = rs.orbitals
assert np.isfinite(np.sum(orbs.eigenvalues)) # eigenvalues
# Molecule
mol = rs.molecule
assertion.isinstance(mol, Molecule)
assertion.len_eq(mol, 6) # there are 6 atoms