WIP: Support python 3.14

.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: ''
 

.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

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

pyproject.toml

@@ -31,19 +31,19 @@ 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',
   'disk-objectstore~=1.4.0',
   '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"}

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

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."""

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)

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

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)

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

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

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]
 )

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'))

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

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."""