diff --git a/.github/workflows/ci-code.yml b/.github/workflows/ci-code.yml index f081df87a4..3f85640ca5 100644 --- a/.github/workflows/ci-code.yml +++ b/.github/workflows/ci-code.yml @@ -26,7 +26,7 @@ jobs: strategy: fail-fast: false matrix: - python-version: ['3.9', '3.13'] + python-version: ['3.9', '3.14'] database-backend: [psql] services: @@ -139,7 +139,7 @@ jobs: - name: Install aiida-core uses: ./.github/actions/install-aiida-core with: - python-version: '3.13' + python-version: '3.14' - name: Setup SSH on localhost run: .github/workflows/setup_ssh.sh @@ -161,7 +161,7 @@ jobs: - name: Install aiida-core uses: ./.github/actions/install-aiida-core with: - python-version: '3.13' + python-version: '3.14' from-lock: 'true' extras: '' diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 98320c1eac..8931f72ed7 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -4,6 +4,7 @@ repos: hooks: - id: check-merge-conflict - id: check-added-large-files + exclude: uv.lock - id: check-yaml - id: double-quote-string-fixer - id: end-of-file-fixer diff --git a/environment.yml b/environment.yml index 62aa69f83f..374cac7f57 100644 --- a/environment.yml +++ b/environment.yml @@ -8,7 +8,7 @@ dependencies: - python~=3.9 - alembic~=1.8 - archive-path~=0.4.2 -- asyncssh~=2.19.0 +- asyncssh~=2.21.0 - circus~=0.19.0 - click-spinner~=0.1.8 - click<8.3,>=8.1.0 @@ -20,7 +20,7 @@ dependencies: - ipython>=7.6 - jedi<0.19 - jinja2~=3.0 -- kiwipy[rmq]~=0.8.4 +- kiwipy[rmq]>=0.8.4 - importlib-metadata~=6.0 - numpy<3,>=1.21 - paramiko~=3.0 @@ -38,3 +38,4 @@ dependencies: - upf_to_json~=0.9.2 - wrapt~=1.11 - chardet~=5.2.0 +- nest-asyncio diff --git a/pyproject.toml b/pyproject.toml index 63f5257e1e..6f68272077 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,7 +31,7 @@ classifiers = [ dependencies = [ 'alembic~=1.8', 'archive-path~=0.4.2', - "asyncssh~=2.19.0", + "asyncssh~=2.21.0", 'circus~=0.19.0', 'click-spinner~=0.1.8', 'click>=8.1.0,<8.3', @@ -39,11 +39,11 @@ dependencies = [ 'docstring-parser', 'get-annotations~=0.1;python_version<"3.10"', 'graphviz~=0.19', - 'plumpy~=0.25.0', + "plumpy~=0.25.0", 'ipython>=7.6', 'jedi<0.19', 'jinja2~=3.0', - 'kiwipy[rmq]~=0.8.4', + "kiwipy[rmq]>=0.8.4", 'importlib-metadata~=6.0', 'numpy>=1.21,<3', 'paramiko~=3.0', @@ -60,7 +60,8 @@ dependencies = [ 'typing-extensions~=4.1;python_version<"3.11"', 'upf_to_json~=0.9.2', 'wrapt~=1.11', - 'chardet~=5.2.0;platform_system=="Windows"' + 'chardet~=5.2.0;platform_system=="Windows"', + "nest-asyncio" ] description = 'AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.' dynamic = ['version'] # read from aiida/__init__.py @@ -280,7 +281,7 @@ tests = [ 'pytest-asyncio~=0.12,<0.17', 'pytest-timeout~=2.0', 'pytest-cov~=4.1', - 'pytest-rerunfailures~=12.0', + 'pytest-rerunfailures~=16.0', 'pytest-benchmark~=4.0', 'pytest-regressions~=2.2', 'pytest-xdist~=3.6', @@ -407,8 +408,9 @@ filterwarnings = [ 'ignore:The `aiida.orm.nodes.data.upf` module is deprecated.*:aiida.common.warnings.AiidaDeprecationWarning', 'ignore:The `Code` class is deprecated.*:aiida.common.warnings.AiidaDeprecationWarning', # https://github.com/aiidateam/plumpy/issues/283 - 'ignore:There is no current event loop:DeprecationWarning:plumpy', - 'ignore:There is no current event loop:DeprecationWarning:nest_asyncio', + "ignore:'asyncio.[sg]et_event_loop_policy' is deprecated:DeprecationWarning", + "ignore:'asyncio.DefaultEventLoopPolicy' is deprecated:DeprecationWarning", + "ignore:'asyncio.iscoroutinefunction' is deprecated:DeprecationWarning:pytest_asyncio", # spglib deprecation 'ignore:dict interface is deprecated:DeprecationWarning', # https://github.com/aiidateam/archive-path/issues/21 @@ -571,3 +573,7 @@ commands = molecule {posargs:test} # .github/actions/install-aiida-core/action.yml # .readthedocs.yml required-version = ">=0.7.0" + +[tool.uv.sources] +nest-asyncio = {git = "https://github.com/danielhollas/nest_asyncio", branch = "python-3.14"} +plumpy = {git = "https://github.com/danielhollas/plumpy", rev = "06d6f3c32ee4e7f7dafcba0bd507401f349184c6"} diff --git a/src/aiida/calculations/unstash.py b/src/aiida/calculations/unstash.py index 94c1512ee8..cf4442ceda 100644 --- a/src/aiida/calculations/unstash.py +++ b/src/aiida/calculations/unstash.py @@ -109,7 +109,7 @@ def traverse(node_): else: # UnstashTargetMode.NewRemoteData.value computer = self.inputs.metadata.get('computer') with computer.get_transport() as transport: - remote_user = transport.whoami_async() + remote_user = transport.whoami() remote_working_directory = computer.get_workdir().format(username=remote_user) # The following line is set at calcjob::presubmit, but we need it here diff --git a/src/aiida/engine/processes/futures.py b/src/aiida/engine/processes/futures.py index 096c11b277..0f512cb512 100644 --- a/src/aiida/engine/processes/futures.py +++ b/src/aiida/engine/processes/futures.py @@ -43,7 +43,12 @@ def __init__( from .process import ProcessState # create future in specified event loop - loop = loop if loop is not None else asyncio.get_event_loop() + if not loop: + try: + loop = asyncio.get_event_loop() + except RuntimeError: + loop = asyncio.new_event_loop() + super().__init__(loop=loop) assert not (poll_interval is None and communicator is None), 'Must poll or have a communicator to use' @@ -70,7 +75,10 @@ def _subscriber(*args, **kwargs): # Start polling if poll_interval is not None: - loop.create_task(self._poll_process(node, poll_interval)) + # TODO: Write a test with gc.collect to see if the assignment is needed? + # (per RUF006) + # self._task = loop.create_task(self._poll_process(node, poll_interval)) + loop.create_task(self._poll_process(node, poll_interval)) # noqa: RUF006 def cleanup(self) -> None: """Clean up the future by removing broadcast subscribers from the communicator if it still exists.""" diff --git a/src/aiida/engine/runners.py b/src/aiida/engine/runners.py index b19821b2e7..9851d8f89d 100644 --- a/src/aiida/engine/runners.py +++ b/src/aiida/engine/runners.py @@ -82,7 +82,14 @@ def __init__( ), 'Must supply a persister if you want to submit using communicator' set_event_loop_policy() - self._loop = loop if loop is not None else asyncio.get_event_loop() + if loop is not None: + self._loop = loop + else: + try: + self._loop = asyncio.get_event_loop() + except RuntimeError: + self._loop = asyncio.new_event_loop() + self._poll_interval = poll_interval self._broker_submit = broker_submit self._transport = transports.TransportQueue(self._loop) diff --git a/src/aiida/engine/transports.py b/src/aiida/engine/transports.py index fe32df7884..7b747a42f5 100644 --- a/src/aiida/engine/transports.py +++ b/src/aiida/engine/transports.py @@ -45,7 +45,14 @@ class TransportQueue: def __init__(self, loop: Optional[asyncio.AbstractEventLoop] = None): """:param loop: An asyncio event, will use `asyncio.get_event_loop()` if not supplied""" - self._loop = loop if loop is not None else asyncio.get_event_loop() + + if loop is not None: + self._loop = loop + else: + try: + self._loop = asyncio.get_event_loop() + except RuntimeError: + self._loop = asyncio.new_event_loop() self._transport_requests: Dict[Hashable, TransportRequest] = {} @property diff --git a/src/aiida/engine/utils.py b/src/aiida/engine/utils.py index 86517a5ada..3d120b69f9 100644 --- a/src/aiida/engine/utils.py +++ b/src/aiida/engine/utils.py @@ -128,7 +128,11 @@ def interruptable_task( :param loop: the event loop in which to run the coroutine, by default uses asyncio.get_event_loop() :return: an InterruptableFuture """ - loop = loop or asyncio.get_event_loop() + try: + loop = loop or asyncio.get_event_loop() + except RuntimeError: + loop = asyncio.new_event_loop() + future = InterruptableFuture() async def execute_coroutine(): @@ -151,7 +155,9 @@ async def execute_coroutine(): if not future.done(): future.set_result(result) - loop.create_task(execute_coroutine()) + # TODO: Store the task somewhere? + # See `ruff rule RUF006` + loop.create_task(execute_coroutine()) # noqa: RUF006 return future @@ -164,7 +170,7 @@ def ensure_coroutine(fct: Callable[..., Any]) -> Callable[..., Awaitable[Any]]: :param fct: the function :returns: the coroutine """ - if asyncio.iscoroutinefunction(fct): + if inspect.iscoroutinefunction(fct): return fct async def wrapper(*args, **kwargs): @@ -252,7 +258,10 @@ def loop_scope(loop) -> Iterator[None]: :param loop: The event loop to make current for the duration of the scope """ - current = asyncio.get_event_loop() + try: + current = asyncio.get_event_loop() + except RuntimeError: + current = None try: asyncio.set_event_loop(loop) diff --git a/src/aiida/orm/nodes/data/structure.py b/src/aiida/orm/nodes/data/structure.py index 0e0d7e49db..0e3e09ef5b 100644 --- a/src/aiida/orm/nodes/data/structure.py +++ b/src/aiida/orm/nodes/data/structure.py @@ -102,18 +102,6 @@ def has_pymatgen(): return True -def get_pymatgen_version(): - """:return: string with pymatgen version, None if can not import.""" - if not has_pymatgen(): - return None - try: - from pymatgen import __version__ - except ImportError: - # this was changed in version 2022.0.3 - from pymatgen.core import __version__ - return __version__ - - def has_spglib(): """:return: True if the spglib module can be imported, False otherwise.""" try: @@ -1827,14 +1815,7 @@ def _get_object_pymatgen_structure(self, **kwargs): if len(kind.symbols) != 1 or (len(kind.weights) != 1 or sum(kind.weights) < 1.0): raise ValueError('Cannot set partial occupancies and spins at the same time') spin = -1 if kind.name.endswith('1') else 1 if kind.name.endswith('2') else 0 - try: - specie = Specie(kind.symbols[0], oxidation_state, properties={'spin': spin}) - except TypeError: - # As of v2023.9.2, the ``properties`` argument is removed and the ``spin`` argument should be used. - # See: https://github.com/materialsproject/pymatgen/commit/118c245d6082fe0b13e19d348fc1db9c0d512019 - # The ``spin`` argument was introduced in v2023.6.28. - # See: https://github.com/materialsproject/pymatgen/commit/9f2b3939af45d5129e0778d371d814811924aeb6 - specie = Specie(kind.symbols[0], oxidation_state, spin=spin) + specie = Specie(kind.symbols[0], oxidation_state, spin=spin) species.append(specie) else: # case when no spin are defined diff --git a/tests/calculations/arithmetic/test_add.py b/tests/calculations/arithmetic/test_add.py index 925467eb0e..f5c8c3af95 100644 --- a/tests/calculations/arithmetic/test_add.py +++ b/tests/calculations/arithmetic/test_add.py @@ -8,14 +8,11 @@ ########################################################################### """Tests for the `ArithmeticAddCalculation` plugin.""" -import pytest - from aiida import orm from aiida.calculations.arithmetic.add import ArithmeticAddCalculation from aiida.common import datastructures -@pytest.mark.requires_rmq def test_add_default(fixture_sandbox, aiida_localhost, generate_calc_job): """Test a default `ArithmeticAddCalculation`.""" inputs = { @@ -46,7 +43,6 @@ def test_add_default(fixture_sandbox, aiida_localhost, generate_calc_job): assert input_written == f"echo $(({inputs['x'].value} + {inputs['y'].value}))\n" -@pytest.mark.requires_rmq def test_add_custom_filenames(fixture_sandbox, aiida_localhost, generate_calc_job): """Test an `ArithmeticAddCalculation` with non-default input and output filenames.""" input_filename = 'custom.in' @@ -71,7 +67,6 @@ def test_add_custom_filenames(fixture_sandbox, aiida_localhost, generate_calc_jo assert calc_info.retrieve_list == [output_filename] -@pytest.mark.requires_rmq def test_sleep(fixture_sandbox, aiida_localhost, generate_calc_job): """Test the ``metadata.options.sleep`` input.""" sleep = 5 diff --git a/tests/calculations/test_stash.py b/tests/calculations/test_stash.py index 364b0baf43..93e8d4dd98 100644 --- a/tests/calculations/test_stash.py +++ b/tests/calculations/test_stash.py @@ -23,7 +23,6 @@ from aiida.plugins import CalculationFactory -@pytest.mark.requires_rmq @pytest.mark.parametrize( 'operation_type,entry_point_name', [ @@ -215,7 +214,6 @@ def create_unstash_source_node(): generate_calc_job(fixture_sandbox, 'core.unstash', unstash_input) -@pytest.mark.requires_rmq @pytest.mark.parametrize('unstash_target_mode', [UnstashTargetMode.NewRemoteData, UnstashTargetMode.OriginalPlace]) def test_submit_custom_code(fixture_sandbox, aiida_localhost, generate_calc_job, tmp_path, unstash_target_mode): """Test the full functionality of the `StashCalculation` and `UnstashCalculation` with a custom code submission.""" @@ -369,7 +367,6 @@ def test_submit_custom_code(fixture_sandbox, aiida_localhost, generate_calc_job, @pytest.mark.usefixtures('aiida_profile_clean') -@pytest.mark.requires_rmq @pytest.mark.parametrize( 'unstash_target_mode', [UnstashTargetMode.OriginalPlace.value, UnstashTargetMode.NewRemoteData.value] ) diff --git a/tests/calculations/test_templatereplacer.py b/tests/calculations/test_templatereplacer.py index cad048debc..ea55609b8c 100644 --- a/tests/calculations/test_templatereplacer.py +++ b/tests/calculations/test_templatereplacer.py @@ -10,13 +10,10 @@ import io -import pytest - from aiida import orm from aiida.common import datastructures -@pytest.mark.requires_rmq def test_base_template(fixture_sandbox, aiida_localhost, generate_calc_job): """Test a base template that emulates the arithmetic add.""" entry_point_name = 'core.templatereplacer' @@ -57,7 +54,6 @@ def test_base_template(fixture_sandbox, aiida_localhost, generate_calc_job): assert input_written == f"echo $(({inputs['parameters']['x']} + {inputs['parameters']['y']}))" -@pytest.mark.requires_rmq def test_file_usage(fixture_sandbox, aiida_localhost, generate_calc_job): """Test a base template that uses two files.""" file1_node = orm.SinglefileData(io.BytesIO(b'Content of file 1')) diff --git a/tests/calculations/test_transfer.py b/tests/calculations/test_transfer.py index 3fc43649b8..5d6a80f334 100644 --- a/tests/calculations/test_transfer.py +++ b/tests/calculations/test_transfer.py @@ -10,13 +10,10 @@ import os -import pytest - from aiida import orm from aiida.common import datastructures -@pytest.mark.requires_rmq def test_get_transfer(fixture_sandbox, aiida_localhost, generate_calc_job, tmp_path): """Test a default `TransferCalculation`.""" file1 = tmp_path / 'file1.txt' @@ -64,7 +61,6 @@ def test_get_transfer(fixture_sandbox, aiida_localhost, generate_calc_job, tmp_p assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) -@pytest.mark.requires_rmq def test_put_transfer(fixture_sandbox, aiida_localhost, generate_calc_job, tmp_path): """Test a default `TransferCalculation`.""" file1 = tmp_path / 'file1.txt' @@ -197,7 +193,6 @@ def test_validate_transfer_inputs(aiida_localhost, tmp_path): assert result == expected -@pytest.mark.requires_rmq def test_integration_transfer(aiida_localhost, tmp_path): """Test a default `TransferCalculation`.""" from aiida.calculations.transfer import TransferCalculation diff --git a/tests/cmdline/commands/test_data.py b/tests/cmdline/commands/test_data.py index 28f33c40a5..041f893241 100644 --- a/tests/cmdline/commands/test_data.py +++ b/tests/cmdline/commands/test_data.py @@ -233,7 +233,6 @@ def test_arrayshow(self): assert res.exit_code == 0, 'The command did not finish correctly' -@pytest.mark.requires_rmq class TestVerdiDataBands(DummyVerdiDataListable): """Testing verdi data core.bands.""" diff --git a/tests/cmdline/commands/test_run.py b/tests/cmdline/commands/test_run.py index 4ad0111d75..3ad3d69099 100644 --- a/tests/cmdline/commands/test_run.py +++ b/tests/cmdline/commands/test_run.py @@ -11,8 +11,6 @@ import tempfile import textwrap -import pytest - from aiida.cmdline.commands import cmd_run from aiida.common.log import override_log_level @@ -20,7 +18,6 @@ class TestVerdiRun: """Tests for `verdi run`.""" - @pytest.mark.requires_rmq def test_run_workfunction(self, run_cli_command): """Regression test for #2165 @@ -159,7 +156,6 @@ def test_no_autogroup(self, run_cli_command): all_auto_groups = queryb.all() assert len(all_auto_groups) == 0, 'There should be no autogroup generated' - @pytest.mark.requires_rmq def test_autogroup_filter_class(self, run_cli_command): """Check if the autogroup is properly generated but filtered classes are skipped.""" from aiida.orm import AutoGroup, Node, QueryBuilder, load_node diff --git a/tests/conftest.py b/tests/conftest.py index b93feaf99f..156e97b02e 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -510,6 +510,7 @@ def event_loop(manager, aiida_profile_clean): This is automatically called as a fixture for any test marked with ``@pytest.mark.asyncio``. """ + assert manager.get_runner().loop is not None yield manager.get_runner().loop diff --git a/tests/engine/processes/calcjobs/test_calc_job.py b/tests/engine/processes/calcjobs/test_calc_job.py index f8c861c3a7..fda1b99e81 100644 --- a/tests/engine/processes/calcjobs/test_calc_job.py +++ b/tests/engine/processes/calcjobs/test_calc_job.py @@ -57,7 +57,6 @@ def _factory(**kwargs): return _factory -@pytest.mark.requires_rmq class DummyCalcJob(CalcJob): """`DummyCalcJob` implementation to test the calcinfo with container code.""" @@ -81,7 +80,6 @@ def prepare_for_submission(self, folder): return calcinfo -@pytest.mark.requires_rmq class FileCalcJob(CalcJob): """Example `CalcJob` implementation to test the `provenance_exclude_list` functionality. @@ -119,7 +117,6 @@ def prepare_for_submission(self, folder): return calcinfo -@pytest.mark.requires_rmq class MultiCodesCalcJob(CalcJob): """`MultiCodesCalcJob` implementation to test the calcinfo with multiple codes set. @@ -250,7 +247,6 @@ def define(cls, spec): assert len(job_tmpl['codes_info'][0]['prepend_cmdline_params']) == expected -@pytest.mark.requires_rmq @pytest.mark.usefixtures('chdir_tmp_path') @pytest.mark.parametrize('parallel_run', [True, False]) def test_multi_codes_run_parallel(aiida_code_installed, file_regression, parallel_run): @@ -279,7 +275,6 @@ def test_multi_codes_run_parallel(aiida_code_installed, file_regression, paralle file_regression.check(content, extension='.sh') -@pytest.mark.requires_rmq @pytest.mark.usefixtures('chdir_tmp_path') @pytest.mark.parametrize('computer_use_double_quotes', [True, False]) def test_computer_double_quotes( @@ -311,7 +306,6 @@ def test_computer_double_quotes( file_regression.check(content, extension='.sh') -@pytest.mark.requires_rmq @pytest.mark.usefixtures('chdir_tmp_path') @pytest.mark.parametrize('code_use_double_quotes', [True, False]) def test_code_double_quotes(aiida_localhost, file_regression, code_use_double_quotes): @@ -338,7 +332,6 @@ def test_code_double_quotes(aiida_localhost, file_regression, code_use_double_qu file_regression.check(content, extension='.sh') -@pytest.mark.requires_rmq @pytest.mark.usefixtures('chdir_tmp_path') def test_containerized_code(file_regression, aiida_localhost): """Test the :class:`~aiida.orm.nodes.data.code.containerized.ContainerizedCode`.""" @@ -371,7 +364,6 @@ def test_containerized_code(file_regression, aiida_localhost): file_regression.check(content, extension='.sh') -@pytest.mark.requires_rmq @pytest.mark.usefixtures('chdir_tmp_path') def test_containerized_code_wrap_cmdline_params(file_regression, aiida_localhost): """Test :class:`~aiida.orm.nodes.data.code.containerized.ContainerizedCode` with ``wrap_cmdline_params = True``.""" @@ -405,7 +397,6 @@ def test_containerized_code_wrap_cmdline_params(file_regression, aiida_localhost file_regression.check(content, extension='.sh') -@pytest.mark.requires_rmq @pytest.mark.usefixtures('chdir_tmp_path') def test_containerized_code_withmpi_true(file_regression, aiida_localhost): """Test the :class:`~aiida.orm.nodes.data.code.containerized.ContainerizedCode` with ``withmpi=True``.""" @@ -438,7 +429,6 @@ def test_containerized_code_withmpi_true(file_regression, aiida_localhost): file_regression.check(content, extension='.sh') -@pytest.mark.requires_rmq @pytest.mark.usefixtures('chdir_tmp_path') def test_portable_code(tmp_path, aiida_localhost): """Test run container code""" @@ -484,7 +474,6 @@ def test_portable_code(tmp_path, aiida_localhost): assert subsubcontent == 'sub dummy' -@pytest.mark.requires_rmq class TestCalcJob: """Test for the `CalcJob` process sub class.""" @@ -855,7 +844,6 @@ def _generate_process(inputs=None): return _generate_process -@pytest.mark.requires_rmq @pytest.mark.usefixtures('override_logging') def test_parse_insufficient_data(generate_process): """Test the scheduler output parsing logic in `CalcJob.parse`. @@ -886,7 +874,6 @@ def test_parse_insufficient_data(generate_process): assert log in logs -@pytest.mark.requires_rmq @pytest.mark.usefixtures('override_logging') def test_parse_non_zero_retval(generate_process): """Test the scheduler output parsing logic in `CalcJob.parse`. @@ -906,7 +893,6 @@ def test_parse_non_zero_retval(generate_process): assert 'could not parse scheduler output: return value of `detailed_job_info` is non-zero' in logs -@pytest.mark.requires_rmq @pytest.mark.usefixtures('override_logging') def test_parse_not_implemented(generate_process): """Test the scheduler output parsing logic in `CalcJob.parse`. @@ -938,7 +924,6 @@ def test_parse_not_implemented(generate_process): assert log in logs -@pytest.mark.requires_rmq @pytest.mark.usefixtures('override_logging') def test_parse_scheduler_excepted(generate_process, monkeypatch): """Test the scheduler output parsing logic in `CalcJob.parse`. @@ -976,7 +961,6 @@ def raise_exception(*args, **kwargs): assert log in logs -@pytest.mark.requires_rmq @pytest.mark.parametrize( ('exit_status_scheduler', 'exit_status_retrieved', 'final'), ( @@ -1046,7 +1030,6 @@ def parse_retrieved_output(_, __): assert result.status == final -@pytest.mark.requires_rmq def test_additional_retrieve_list(generate_process, fixture_sandbox): """Test the ``additional_retrieve_list`` option.""" process = generate_process() @@ -1342,7 +1325,6 @@ def _parse_submit_output(self, *args): assert node.exit_status == 418 -@pytest.mark.requires_rmq def test_restart_after_daemon_reset(get_calcjob_builder, daemon_client, submit_and_await): """Test that a job can be restarted when it is launched and the daemon is restarted. diff --git a/tests/engine/processes/workchains/test_restart.py b/tests/engine/processes/workchains/test_restart.py index bf870292d7..28662e5e81 100644 --- a/tests/engine/processes/workchains/test_restart.py +++ b/tests/engine/processes/workchains/test_restart.py @@ -94,7 +94,6 @@ def test_get_process_handlers_by_priority(generate_work_chain, inputs, prioritie ] -@pytest.mark.requires_rmq def test_excepted_process(generate_work_chain, generate_calculation_node): """Test that the workchain aborts if the sub process was excepted.""" process = generate_work_chain(SomeWorkChain, {}) @@ -103,7 +102,6 @@ def test_excepted_process(generate_work_chain, generate_calculation_node): assert process.inspect_process() == engine.BaseRestartWorkChain.exit_codes.ERROR_SUB_PROCESS_EXCEPTED -@pytest.mark.requires_rmq def test_killed_process(generate_work_chain, generate_calculation_node): """Test that the workchain aborts if the sub process was killed.""" process = generate_work_chain(SomeWorkChain, {}) @@ -112,7 +110,6 @@ def test_killed_process(generate_work_chain, generate_calculation_node): assert process.inspect_process() == engine.BaseRestartWorkChain.exit_codes.ERROR_SUB_PROCESS_KILLED -@pytest.mark.requires_rmq def test_unhandled_failure(generate_work_chain, generate_calculation_node): """Test the unhandled failure mechanism. @@ -131,7 +128,6 @@ def test_unhandled_failure(generate_work_chain, generate_calculation_node): ) -@pytest.mark.requires_rmq def test_unhandled_reset_after_success(generate_work_chain, generate_calculation_node): """Test `ctx.unhandled_failure` is reset to `False` in `inspect_process` after a successful process.""" process = generate_work_chain(SomeWorkChain, {}) @@ -145,7 +141,6 @@ def test_unhandled_reset_after_success(generate_work_chain, generate_calculation assert process.ctx.unhandled_failure is False -@pytest.mark.requires_rmq def test_unhandled_reset_after_handled(generate_work_chain, generate_calculation_node): """Test `ctx.unhandled_failure` is reset to `False` in `inspect_process` after a handled failed process.""" process = generate_work_chain(SomeWorkChain, {}) @@ -166,7 +161,6 @@ def test_unhandled_reset_after_handled(generate_work_chain, generate_calculation assert process.ctx.unhandled_failure is False -@pytest.mark.requires_rmq def test_run_process(generate_work_chain, generate_calculation_node, monkeypatch): """Test the `run_process` method.""" @@ -234,14 +228,12 @@ def setup(self): self.ctx.inputs.parameters = self.ctx.inputs.parameters.get_dict() -@pytest.mark.requires_rmq def test_results(): results, node = engine.launch.run_get_node(CustomBaseRestartWorkChain) assert results['sub'].result.value == 1 assert node.exit_status == 11 -@pytest.mark.requires_rmq def test_wrap_bare_dict_inputs(): """Test that ``BaseRestartWorkChain._wrap_bare_dict_inputs`` method works properly. diff --git a/tests/engine/processes/workchains/test_utils.py b/tests/engine/processes/workchains/test_utils.py index 4397c50828..9aa3678fad 100644 --- a/tests/engine/processes/workchains/test_utils.py +++ b/tests/engine/processes/workchains/test_utils.py @@ -19,7 +19,6 @@ ArithmeticAddCalculation = CalculationFactory('core.arithmetic.add') -@pytest.mark.requires_rmq class TestRegisterProcessHandler: """Tests for the `process_handler` decorator.""" diff --git a/tests/engine/test_calcfunctions.py b/tests/engine/test_calcfunctions.py index 98c53aefa4..7cb3859f18 100644 --- a/tests/engine/test_calcfunctions.py +++ b/tests/engine/test_calcfunctions.py @@ -37,7 +37,6 @@ def execution_counter_calcfunction(data): return Int(data.value + 1) -@pytest.mark.requires_rmq class TestCalcFunction: """Tests for calcfunctions. diff --git a/tests/engine/test_futures.py b/tests/engine/test_futures.py index b8ba78aa8f..73a44fef71 100644 --- a/tests/engine/test_futures.py +++ b/tests/engine/test_futures.py @@ -17,12 +17,12 @@ from tests.utils import processes as test_processes -@pytest.mark.requires_rmq class TestWf: """Test process futures.""" TIMEOUT = 5.0 # seconds + @pytest.mark.requires_rmq def test_calculation_future_broadcasts(self): """Test calculation future broadcasts.""" manager = get_manager() diff --git a/tests/engine/test_launch.py b/tests/engine/test_launch.py index 6aba82cdcc..b5dd2f56f7 100644 --- a/tests/engine/test_launch.py +++ b/tests/engine/test_launch.py @@ -131,7 +131,6 @@ def test_await_processes(aiida_code_installed, caplog): assert 'out of 1 processes terminated.' in caplog.records[0].message -@pytest.mark.requires_rmq class TestLaunchers: """Class to test process launchers.""" @@ -210,7 +209,6 @@ def test_submit_store_provenance_false(self): launch.submit(AddWorkChain, term_a=self.term_a, term_b=self.term_b, metadata={'store_provenance': False}) -@pytest.mark.requires_rmq class TestLaunchersDryRun: """Test the launchers when performing a dry-run.""" @@ -233,6 +231,7 @@ def init_profile(self, aiida_localhost): except Exception: pass + @pytest.mark.requires_rmq def test_launchers_dry_run(self): """All launchers should work with `dry_run=True`, even `submit` which forwards to `run`.""" inputs = { @@ -259,6 +258,7 @@ def test_launchers_dry_run(self): node = launch.submit(ArithmeticAddCalculation, **inputs) assert isinstance(node, orm.CalcJobNode) + @pytest.mark.requires_rmq def test_launchers_dry_run_no_provenance(self): """Test the launchers in `dry_run` mode with `store_provenance=False`.""" inputs = { diff --git a/tests/engine/test_manager.py b/tests/engine/test_manager.py index 97ac97c11a..074552cd0d 100644 --- a/tests/engine/test_manager.py +++ b/tests/engine/test_manager.py @@ -24,7 +24,10 @@ class TestJobManager: @pytest.fixture(autouse=True) def init_profile(self, aiida_localhost): """Initialize the profile.""" - self.loop = asyncio.get_event_loop() + try: + self.loop = asyncio.get_event_loop() + except RuntimeError: + self.loop = asyncio.new_event_loop() self.transport_queue = TransportQueue(self.loop) self.user = User.collection.get_default() self.computer = aiida_localhost @@ -39,7 +42,8 @@ def test_get_jobs_list(self): # Calling the method again, should return the exact same instance of `JobsList` assert self.manager.get_jobs_list(self.auth_info) == jobs_list - def test_request_job_info_update(self): + @pytest.mark.asyncio + async def test_request_job_info_update(self): """Test the `JobManager.request_job_info_update` method.""" with self.manager.request_job_info_update(self.auth_info, job_id=1) as request: assert isinstance(request, asyncio.Future) @@ -51,7 +55,10 @@ class TestJobsList: @pytest.fixture(autouse=True) def init_profile(self, aiida_localhost): """Initialize the profile.""" - self.loop = asyncio.get_event_loop() + try: + self.loop = asyncio.get_event_loop() + except RuntimeError: + self.loop = asyncio.new_event_loop() self.transport_queue = TransportQueue(self.loop) self.user = User.collection.get_default() self.computer = aiida_localhost diff --git a/tests/engine/test_persistence.py b/tests/engine/test_persistence.py index 7ca9908376..eb978749a6 100644 --- a/tests/engine/test_persistence.py +++ b/tests/engine/test_persistence.py @@ -16,7 +16,6 @@ from tests.utils.processes import DummyProcess -@pytest.mark.requires_rmq class TestProcess: """Test the basic saving and loading of process states.""" @@ -39,7 +38,6 @@ def test_save_load(self): assert loaded_process.state == plumpy.ProcessState.FINISHED -@pytest.mark.requires_rmq class TestAiiDAPersister: """Test AiiDAPersister.""" diff --git a/tests/engine/test_process.py b/tests/engine/test_process.py index 1fce019442..f72fc5ed8c 100644 --- a/tests/engine/test_process.py +++ b/tests/engine/test_process.py @@ -36,7 +36,6 @@ def define(cls, spec): spec.input('some.name.space.a', valid_type=orm.Int) -@pytest.mark.requires_rmq class TestProcessNamespace: """Test process namespace""" @@ -94,7 +93,6 @@ def on_stop(self): assert self._thread_id is threading.current_thread().ident -@pytest.mark.requires_rmq class TestProcess: """Test AiiDA process.""" diff --git a/tests/engine/test_process_function.py b/tests/engine/test_process_function.py index 33581868aa..47ce7605ec 100644 --- a/tests/engine/test_process_function.py +++ b/tests/engine/test_process_function.py @@ -36,8 +36,6 @@ CUSTOM_LABEL = 'Custom label' CUSTOM_DESCRIPTION = 'Custom description' -pytest.mark.requires_rmq - @workfunction def function_return_input(data): diff --git a/tests/engine/test_run.py b/tests/engine/test_run.py index fd4fd5ddfa..c7b08a5218 100644 --- a/tests/engine/test_run.py +++ b/tests/engine/test_run.py @@ -8,14 +8,11 @@ ########################################################################### """Tests for the `run` functions.""" -import pytest - from aiida.engine import run, run_get_node from aiida.orm import Int, ProcessNode, Str from tests.utils.processes import DummyProcess -@pytest.mark.requires_rmq class TestRun: """Tests for the `run` functions.""" diff --git a/tests/engine/test_runners.py b/tests/engine/test_runners.py index 05a452c18e..766269a0a7 100644 --- a/tests/engine/test_runners.py +++ b/tests/engine/test_runners.py @@ -25,7 +25,11 @@ def runner(): """Construct and return a `Runner`.""" loop = asyncio.new_event_loop() - return get_manager().create_runner(poll_interval=0.5, loop=loop) + runner = get_manager().create_runner(poll_interval=0.5, loop=loop) + yield runner + if not runner.is_closed(): + runner.close() + loop.close() class Proc(Process): @@ -46,7 +50,6 @@ def the_hans_klok_comeback(loop): loop.stop() -@pytest.mark.requires_rmq def test_call_on_process_finish(runner): """Test call on calculation finish.""" loop = runner.loop diff --git a/tests/engine/test_transport.py b/tests/engine/test_transport.py index 02d6cee928..79fda9731c 100644 --- a/tests/engine/test_transport.py +++ b/tests/engine/test_transport.py @@ -55,6 +55,7 @@ async def nested(queue, authinfo): loop.run_until_complete(nested(transport_queue, self.authinfo)) + @pytest.mark.asyncio def test_get_transport_interleaved(self): """Test interleaved calls to get the same transport.""" transport_queue = TransportQueue() diff --git a/tests/engine/test_utils.py b/tests/engine/test_utils.py index fe18020445..1e8e0883cc 100644 --- a/tests/engine/test_utils.py +++ b/tests/engine/test_utils.py @@ -32,18 +32,18 @@ class TestExponentialBackoffRetry: """Tests for the exponential backoff retry coroutine.""" - @pytest.fixture(autouse=True) - def init_profile(self, aiida_localhost): - """Initialize the profile.""" - self.computer = aiida_localhost - self.authinfo = self.computer.get_authinfo(orm.User.collection.get_default()) - - @staticmethod - def test_exp_backoff_success(): + # @pytest.fixture(autouse=True) + # def init_profile(self, aiida_localhost): + # """Initialize the profile.""" + # self.computer = aiida_localhost + # self.authinfo = self.computer.get_authinfo(orm.User.collection.get_default()) + + # @staticmethod + @pytest.mark.asyncio + async def test_exp_backoff_success(self): """Test that exponential backoff will successfully catch exceptions as long as max_attempts is not exceeded.""" global ITERATION # noqa: PLW0603 ITERATION = 0 - loop = asyncio.get_event_loop() async def coro(): """A function that will raise RuntimeError as long as ITERATION is smaller than MAX_ITERATIONS.""" @@ -53,13 +53,13 @@ async def coro(): raise RuntimeError max_attempts = MAX_ITERATIONS + 1 - loop.run_until_complete(exponential_backoff_retry(coro, initial_interval=0.1, max_attempts=max_attempts)) + await exponential_backoff_retry(coro, initial_interval=0.1, max_attempts=max_attempts) - def test_exp_backoff_max_attempts_exceeded(self): + @pytest.mark.asyncio + async def test_exp_backoff_max_attempts_exceeded(self): """Test that exponential backoff will finally raise if max_attempts is exceeded""" global ITERATION # noqa: PLW0603 ITERATION = 0 - loop = asyncio.get_event_loop() def coro(): """A function that will raise RuntimeError as long as ITERATION is smaller than MAX_ITERATIONS.""" @@ -70,7 +70,7 @@ def coro(): max_attempts = MAX_ITERATIONS - 1 with pytest.raises(RuntimeError): - loop.run_until_complete(exponential_backoff_retry(coro, initial_interval=0.1, max_attempts=max_attempts)) + await exponential_backoff_retry(coro, initial_interval=0.1, max_attempts=max_attempts) def test_instantiate_process_invalid(manager): @@ -101,28 +101,28 @@ def work_function(): class TestInterruptable: """Tests for InterruptableFuture and interruptable_task.""" - def test_normal_future(self): + @pytest.mark.asyncio + async def test_normal_future(self): """Test interrupt future not being interrupted""" - loop = asyncio.get_event_loop() - interruptable = InterruptableFuture() fut = asyncio.Future() async def task(): fut.set_result('I am done') - loop.run_until_complete(interruptable.with_interrupt(task())) + await interruptable.with_interrupt(task()) assert not interruptable.done() assert fut.result() == 'I am done' - def test_interrupt(self): + @pytest.mark.asyncio + async def test_interrupt(self): """Test interrupt future being interrupted""" - loop = asyncio.get_event_loop() + loop = asyncio.get_running_loop() interruptable = InterruptableFuture() loop.call_soon(interruptable.interrupt, RuntimeError('STOP')) try: - loop.run_until_complete(interruptable.with_interrupt(asyncio.sleep(10.0))) + await interruptable.with_interrupt(asyncio.sleep(10.0)) except RuntimeError as err: assert str(err) == 'STOP' else: @@ -130,6 +130,7 @@ def test_interrupt(self): assert interruptable.done() + @pytest.mark.asyncio def test_inside_interrupted(self): """Test interrupt future being interrupted from inside of coroutine""" loop = asyncio.get_event_loop() @@ -152,6 +153,7 @@ async def task(): assert interruptable.done() assert fut.result() == 'I got set.' + @pytest.mark.asyncio def test_interruptable_future_set(self): """Test interrupt future being set before coroutine is done""" loop = asyncio.get_event_loop() diff --git a/tests/engine/test_work_chain.py b/tests/engine/test_work_chain.py index 4306d18591..453103bbf8 100644 --- a/tests/engine/test_work_chain.py +++ b/tests/engine/test_work_chain.py @@ -223,7 +223,6 @@ def success(self): self.out(self.OUTPUT_LABEL, Int(self.OUTPUT_VALUE).store()) -@pytest.mark.requires_rmq class TestExitStatus: """This class should test the various ways that one can exit from the outline flow of a WorkChain, other than it running it all the way through. Currently this can be done directly in the outline by calling the `return_` @@ -303,7 +302,6 @@ def step2(self): self.ctx.s2 = True -@pytest.mark.requires_rmq class TestContext: def test_attributes(self): wc = IfTest() @@ -324,7 +322,6 @@ def test_dict(self): wc.ctx['new_attr'] -@pytest.mark.requires_rmq class TestWorkchain: @pytest.fixture(autouse=True) def init_profile(self): @@ -1099,7 +1096,6 @@ def test_member_calcfunction_daemon(self, entry_points, daemon_client, submit_an assert node.outputs.out_static == 3 -@pytest.mark.requires_rmq class TestWorkChainAbort: """Test the functionality to abort a workchain""" @@ -1170,7 +1166,6 @@ async def run_async(): assert process.node.is_killed is True -@pytest.mark.requires_rmq class TestWorkChainAbortChildren: """Test the functionality to abort a workchain and verify that children are also aborted appropriately @@ -1225,6 +1220,7 @@ def test_simple_run(self): assert process.node.is_excepted is True assert process.node.is_killed is False + @pytest.mark.requires_rmq def test_simple_kill_through_process(self): """Run the workchain for one step and then kill it. This should have the workchain and its children end up in the KILLED state. @@ -1255,7 +1251,6 @@ async def run_async(): assert process.node.is_killed is True -@pytest.mark.requires_rmq class TestImmutableInputWorkchain: """Test that inputs cannot be modified""" @@ -1349,7 +1344,6 @@ def do_test(self): assert self.inputs.test == self.inputs.reference -@pytest.mark.requires_rmq class TestSerializeWorkChain: """Test workchains with serialized input / output.""" @@ -1467,7 +1461,6 @@ def do_run(self): self.out('c', self.inputs.c) -@pytest.mark.requires_rmq class TestWorkChainExpose: """Test the expose inputs / outputs functionality""" @@ -1563,7 +1556,6 @@ def define(cls, spec): assert input_namespace['b'].help == 'An integer argument.' -@pytest.mark.requires_rmq class TestWorkChainMisc: class PointlessWorkChain(WorkChain): @classmethod @@ -1598,7 +1590,6 @@ def test_global_submit_raises(self): launch.run(TestWorkChainMisc.IllegalSubmitWorkChain) -@pytest.mark.requires_rmq class TestDefaultUniqueness: """Test that default inputs of exposed nodes will get unique UUIDS.""" diff --git a/tests/engine/test_workfunctions.py b/tests/engine/test_workfunctions.py index b84438ac6a..ae071c614c 100644 --- a/tests/engine/test_workfunctions.py +++ b/tests/engine/test_workfunctions.py @@ -16,7 +16,6 @@ from aiida.orm import CalcFunctionNode, Int, WorkFunctionNode -@pytest.mark.requires_rmq class TestWorkFunction: """Tests for workfunctions. diff --git a/tests/orm/test_querybuilder.py b/tests/orm/test_querybuilder.py index 8754d13d30..9f70cabd28 100644 --- a/tests/orm/test_querybuilder.py +++ b/tests/orm/test_querybuilder.py @@ -125,7 +125,6 @@ def test_get_group_type_filter(self): # Tracked in issue #4281 @pytest.mark.flaky(reruns=2) - @pytest.mark.requires_rmq @pytest.mark.usefixtures('aiida_profile_clean') def test_process_query(self): """Test querying for a process class.""" diff --git a/tests/parsers/test_parser.py b/tests/parsers/test_parser.py index e4b6af5be9..eaf64ed380 100644 --- a/tests/parsers/test_parser.py +++ b/tests/parsers/test_parser.py @@ -111,7 +111,6 @@ def test_parser_get_outputs_for_parsing(self): assert 'output' in outputs_for_parsing assert outputs_for_parsing['output'].uuid == output.uuid - @pytest.mark.requires_rmq def test_parse_from_node(self): """Test that the `parse_from_node` returns a tuple of the parsed output nodes and a calculation node. @@ -144,7 +143,6 @@ def test_parse_from_node(self): # Verify that the `retrieved_temporary_folder` keyword can be passed, there is no validation though result, calcfunction = ArithmeticAddParser.parse_from_node(node, retrieved_temporary_folder='/some/path') - @pytest.mark.requires_rmq def test_parse_from_node_output_validation(self): """Test that the ``parse_from_node`` properly validates attached outputs. diff --git a/tests/test.py b/tests/test.py new file mode 100644 index 0000000000..3628ac942f --- /dev/null +++ b/tests/test.py @@ -0,0 +1,6 @@ +import pytest + + +@pytest.mark.asyncio +def test_event_loop(): + pass diff --git a/tests/test_dataclasses.py b/tests/test_dataclasses.py index fb41738932..ab1dce91e4 100644 --- a/tests/test_dataclasses.py +++ b/tests/test_dataclasses.py @@ -25,7 +25,6 @@ _atomic_masses, ase_refine_cell, get_formula, - get_pymatgen_version, has_ase, has_pymatgen, has_spglib, @@ -70,11 +69,6 @@ def simplify(string): skip_pymatgen = pytest.mark.skipif(not has_pymatgen(), reason='Unable to import pymatgen') -@skip_pymatgen -def test_get_pymatgen_version(): - assert isinstance(get_pymatgen_version(), str) - - class TestCifData: """Tests for CifData class.""" @@ -211,7 +205,6 @@ def test_change_cifdata_file(self): @skip_ase @skip_pycifrw - @pytest.mark.requires_rmq @pytest.mark.filterwarnings('ignore:Cannot determine chemical composition from CIF:UserWarning:pymatgen.io') def test_get_structure(self): """Test `CifData.get_structure`.""" @@ -250,7 +243,6 @@ def test_get_structure(self): @skip_ase @skip_pycifrw - @pytest.mark.requires_rmq def test_ase_primitive_and_conventional_cells_ase(self): """Checking the number of atoms per primitive/conventional cell returned by ASE ase.io.read() method. Test input is @@ -293,7 +285,6 @@ def test_ase_primitive_and_conventional_cells_ase(self): @skip_ase @skip_pycifrw @skip_pymatgen - @pytest.mark.requires_rmq @pytest.mark.filterwarnings('ignore:Cannot determine chemical composition from CIF:UserWarning:pymatgen.io') def test_ase_primitive_and_conventional_cells_pymatgen(self): """Checking the number of atoms per primitive/conventional cell @@ -554,7 +545,6 @@ def test_attached_hydrogens(self): @skip_ase @skip_pycifrw @skip_spglib - @pytest.mark.requires_rmq def test_refine(self): """Test case for refinement (space group determination) for a CifData object. @@ -1605,7 +1595,6 @@ def test_get_formula_unknown(self): @skip_ase @skip_pycifrw - @pytest.mark.requires_rmq def test_get_cif(self): """Tests the conversion to CifData""" import re @@ -2884,7 +2873,6 @@ def test_creation(self): # Step 66 does not exist n.get_index_from_stepid(66) - @pytest.mark.requires_rmq def test_conversion_to_structure(self): """Check the methods to export a given time step to a StructureData node.""" # Create a node with two arrays diff --git a/tests/tools/archive/orm/test_calculations.py b/tests/tools/archive/orm/test_calculations.py index 0f1c3bc63a..2a01da1d85 100644 --- a/tests/tools/archive/orm/test_calculations.py +++ b/tests/tools/archive/orm/test_calculations.py @@ -17,7 +17,6 @@ from aiida.tools.archive import create_archive, import_archive -@pytest.mark.requires_rmq def test_calcfunction(tmp_path, aiida_profile): """Test @calcfunction""" aiida_profile.reset_storage() diff --git a/tests/workflows/arithmetic/test_add_multiply.py b/tests/workflows/arithmetic/test_add_multiply.py index 1de06ff369..dd099ff381 100644 --- a/tests/workflows/arithmetic/test_add_multiply.py +++ b/tests/workflows/arithmetic/test_add_multiply.py @@ -8,8 +8,6 @@ ########################################################################### """Tests for the `aiida.workflows.arithmetic.add_multiply` work function.""" -import pytest - from aiida.orm import Int from aiida.plugins import WorkflowFactory from aiida.workflows.arithmetic.add_multiply import add_multiply @@ -21,7 +19,6 @@ def test_factory(): assert loaded.is_process_function -@pytest.mark.requires_rmq def test_run(): """Test running the work function.""" x = Int(1) diff --git a/uv.lock b/uv.lock index 529019561a..80ad9d1647 100644 --- a/uv.lock +++ b/uv.lock @@ -1,11 +1,19 @@ version = 1 -revision = 2 +revision = 3 requires-python = ">=3.9" resolution-markers = [ - "python_full_version >= '3.12' and sys_platform == 'win32'", - "python_full_version == '3.11.*' and sys_platform == 'win32'", - "python_full_version >= '3.12' and sys_platform != 'win32'", - "python_full_version == '3.11.*' and sys_platform != 'win32'", + "python_full_version >= '3.14' and platform_python_implementation != 'PyPy' and sys_platform == 'win32'", + "python_full_version >= '3.12' and python_full_version < '3.14' and platform_python_implementation != 'PyPy' and sys_platform == 'win32'", + "python_full_version == '3.11.*' and platform_python_implementation != 'PyPy' and sys_platform == 'win32'", + "python_full_version >= '3.14' and platform_python_implementation == 'PyPy' and sys_platform == 'win32'", + "python_full_version >= '3.12' and python_full_version < '3.14' and platform_python_implementation == 'PyPy' and sys_platform == 'win32'", + "python_full_version == '3.11.*' and platform_python_implementation == 'PyPy' and sys_platform == 'win32'", + "python_full_version >= '3.14' and platform_python_implementation != 'PyPy' and sys_platform != 'win32'", + "python_full_version >= '3.12' and python_full_version < '3.14' and platform_python_implementation != 'PyPy' and sys_platform != 'win32'", + "python_full_version == '3.11.*' and platform_python_implementation != 'PyPy' and sys_platform != 'win32'", + "python_full_version >= '3.14' and platform_python_implementation == 'PyPy' and sys_platform != 'win32'", + "python_full_version >= '3.12' and python_full_version < '3.14' and platform_python_implementation == 'PyPy' and sys_platform != 'win32'", + "python_full_version == '3.11.*' and platform_python_implementation == 'PyPy' and sys_platform != 'win32'", "python_full_version == '3.10.*' and sys_platform == 'win32'", "python_full_version == '3.10.*' and sys_platform != 'win32'", "python_full_version < '3.10'", @@ -27,7 +35,8 @@ wheels = [ name = "aiida-core" source = { editable = "." } dependencies = [ - { name = "alembic" }, + { name = "alembic", version = "1.16.5", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, + { name = "alembic", version = "1.17.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "archive-path" }, { name = "asyncssh" }, { name = "chardet", marker = "sys_platform == 'win32'" }, @@ -42,13 +51,14 @@ dependencies = [ { name = "importlib-metadata" }, { name = "ipython", version = "8.18.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, { name = "ipython", version = "8.37.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version == '3.10.*'" }, - { name = "ipython", version = "9.4.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11'" }, + { name = "ipython", version = "9.6.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11'" }, { name = "jedi" }, { name = "jinja2" }, { name = "kiwipy", extra = ["rmq"] }, + { name = "nest-asyncio" }, { name = "numpy", version = "2.0.2", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, { name = "numpy", version = "2.2.6", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version == '3.10.*'" }, - { name = "numpy", version = "2.3.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11'" }, + { name = "numpy", version = "2.3.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.11'" }, { name = "paramiko" }, { name = "pgsu" }, { name = "plumpy" }, @@ -70,10 +80,10 @@ dependencies = [ atomic-tools = [ { name = "ase" }, { name = "matplotlib", version = "3.9.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, - { name = "matplotlib", version = "3.10.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, + { name = "matplotlib", version = "3.10.7", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "pycifrw" }, { name = "pymatgen", version = "2024.8.9", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, - { name = "pymatgen", version = "2025.6.14", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, + { name = "pymatgen", version = "2025.10.7", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "pymysql" }, { name = "seekpath" }, { name = "spglib" }, @@ -100,13 +110,14 @@ notebook = [ pre-commit = [ { name = "aiida-export-migration-tests" }, { name = "ase" }, - { name = "coverage" }, + { name = "coverage", version = "7.10.7", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, + { name = "coverage", version = "7.11.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "docutils" }, { name = "flask" }, { name = "flask-cors" }, { name = "flask-restful" }, { name = "matplotlib", version = "3.9.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, - { name = "matplotlib", version = "3.10.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, + { name = "matplotlib", version = "3.10.7", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "mypy" }, { name = "packaging" }, { name = "pg8000" }, @@ -114,7 +125,7 @@ pre-commit = [ { name = "pre-commit" }, { name = "pycifrw" }, { name = "pymatgen", version = "2024.8.9", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, - { name = "pymatgen", version = "2025.6.14", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, + { name = "pymatgen", version = "2025.10.7", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "pympler" }, { name = "pymysql" }, { name = "pyparsing" }, @@ -123,7 +134,8 @@ pre-commit = [ { name = "pytest-benchmark" }, { name = "pytest-cov" }, { name = "pytest-regressions" }, - { name = "pytest-rerunfailures" }, + { name = "pytest-rerunfailures", version = "16.0.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, + { name = "pytest-rerunfailures", version = "16.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "pytest-timeout" }, { name = "pytest-xdist" }, { name = "python-memcached" }, @@ -157,18 +169,19 @@ ssh-kerberos = [ tests = [ { name = "aiida-export-migration-tests" }, { name = "ase" }, - { name = "coverage" }, + { name = "coverage", version = "7.10.7", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, + { name = "coverage", version = "7.11.0", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "docutils" }, { name = "flask" }, { name = "flask-cors" }, { name = "flask-restful" }, { name = "matplotlib", version = "3.9.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, - { name = "matplotlib", version = "3.10.3", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, + { name = "matplotlib", version = "3.10.7", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "pg8000" }, { name = "pgtest" }, { name = "pycifrw" }, { name = "pymatgen", version = "2024.8.9", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, - { name = "pymatgen", version = "2025.6.14", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, + { name = "pymatgen", version = "2025.10.7", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "pympler" }, { name = "pymysql" }, { name = "pyparsing" }, @@ -177,7 +190,8 @@ tests = [ { name = "pytest-benchmark" }, { name = "pytest-cov" }, { name = "pytest-regressions" }, - { name = "pytest-rerunfailures" }, + { name = "pytest-rerunfailures", version = "16.0.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" }, + { name = "pytest-rerunfailures", version = "16.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.10'" }, { name = "pytest-timeout" }, { name = "pytest-xdist" }, { name = "python-memcached" }, @@ -202,7 +216,7 @@ requires-dist = [ { name = "alembic", specifier = "~=1.8" }, { name = "archive-path", specifier = "~=0.4.2" }, { name = "ase", marker = "extra == 'atomic-tools'", specifier = "~=3.21" }, - { name = "asyncssh", specifier = "~=2.19.0" }, + { name = "asyncssh", specifier = "~=2.21.0" }, { name = "bpython", marker = "extra == 'bpython'", specifier = "~=0.18.0" }, { name = "chardet", marker = "sys_platform == 'win32'", specifier = "~=5.2.0" }, { name = "circus", specifier = "~=0.19.0" }, @@ -224,10 +238,11 @@ requires-dist = [ { name = "jinja2", specifier = "~=3.0" }, { name = "jupyter", marker = "extra == 'notebook'", specifier = "~=1.0" }, { name = "jupyter-client", marker = "extra == 'notebook'", specifier = "~=8.0" }, - { name = "kiwipy", extras = ["rmq"], specifier = "~=0.8.4" }, + { name = "kiwipy", extras = ["rmq"], specifier = ">=0.8.4" }, { name = "matplotlib", marker = "extra == 'atomic-tools'", specifier = "~=3.3,>=3.3.4" }, { name = "mypy", marker = "extra == 'pre-commit'", specifier = "~=1.18.0" }, { name = "myst-nb", marker = "extra == 'docs'", specifier = "~=1.0.0" }, + { name = "nest-asyncio", git = "https://github.com/danielhollas/nest_asyncio?branch=python-3.14" }, { name = "notebook", marker = "extra == 'notebook'", specifier = "~=6.1,>=6.1.5" }, { name = "numpy", specifier = ">=1.21,<3" }, { name = "packaging", marker = "extra == 'pre-commit'", specifier = "~=23.0" }, @@ -235,7 +250,7 @@ requires-dist = [ { name = "pg8000", marker = "extra == 'tests'", specifier = "~=1.13" }, { name = "pgsu", specifier = "~=0.3.0" }, { name = "pgtest", marker = "extra == 'tests'", specifier = "~=1.3,>=1.3.1" }, - { name = "plumpy", specifier = 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