[Full changelog](https://github.com/aiidateam/aiida-core/compare/v1.6.7...v2.0.0b1)
The version 2 release of `aiida-core` largely focusses on major improvements to the design of data storage within AiiDA, as well as updates to core dependencies and removal of deprecated APIs.
Assuming users have already addressed deprecation warnings from `aiida-core` v1.6.x, there should be limited impact on existing code.
For plugin developers, the [AiiDA 2.0 plugin migration guide](https://github.com/aiidateam/aiida-core/wiki/AiiDA-2.0-plugin-migration-guide) provides a step-by-step guide on how to update their plugins.
For existing profiles and archives, a migration will be required, before they are compatible with the new version.
:::{tip}
Before updating your `aiida-core` installation, it is advisable to make sure you create a full backup of your profiles,
using the current version of `aiida-core` you have installed.
For backup instructions, using aiida-core v1.6.7, see [this documentation](https://aiida.readthedocs.io/projects/aiida-core/en/v1.6.7/howto/installation.html#backing-up-your-installation).
:::
Python support updated to 3.8 - 3.10 ⬆️
Following the [NEP 029](https://numpy.org/neps/nep-0029-deprecation_policy.html) timeline, support for Python 3.7 is dropped as of December 26 2021, and support for Python 3.10 is added.
Plugin entry point updates 🧩
AiiDA's use of entry points, to allow plugins to extend the functionality of AiiDA, is described in the [plugins topic section](docs/source/topics/plugins.rst).
The use of `reentry scan`, for loading plugin entry points, is no longer necessary.
Use of the [reentry](https://pypi.org/project/reentry/) dependency has been replaced by the built-in [importlib.metadata](https://docs.python.org/3/library/importlib.metadata.html) library.
This library requires no additional loading step.
All entry points provided by `aiida-core` now start with a `core.` prefix, to make their origin more explicit and respect the naming guidelines of entry points in the AiiDA ecosystem.
The old names are still supported so as to not suddenly break existing code based on them, but they have now been deprecated.
For example:
python
from aiida.plugins import DataFactory
Int = DataFactory('int') Old name
Int = DataFactory('core.int') New name
Note that entry point names are also used on the command line. For example:
console
$ verdi computer setup -L localhost -T local -S direct
now changed to
$ verdi computer setup -L localhost -T local -S core.direct
Improvements to the AiiDA storage architecture ♻️
Full details on the AiiDA storage architecture are available in the [storage architecture section](docs/source/internals/storage/architecture.rst).
The storage refactor incorporates four major changes:
- The `django` and `sqlalchemy` storage backends have been merged into a single `psql_dos` backend (PostgreSQL + Disk-Objectstore).
- See the [`psql_dos` storage format](docs/source/internals/storage/psql_dos.rst) for details.
- This has allowed for the `django` dependency to be dropped.
- The file system node repository has been replaced with an object store implementation.
- The object store automatically deduplicates files, and allows for the compression of many objects into a single file, thus significantly reducing the number of files on the file system and memory utilisation (by orders of magnitude).
- Note, to make full use of object compression, one should periodically run `verdi storage maintain`.
- See the [repository design section](docs/source/internals/storage/repository.rst) for details.
- Command-line interaction with a profile's storage has been moved from `verdi database` to `verdi storage`.
- The AiiDA archive format has been redesigned as the `sqlite_zip` storage backend.
- See the [`sqlite_zip` storage format](docs/source/internals/storage/sqlite_zip.rst) for details.
- The new format allows for streaming of data during exports and imports, significantly reducing both the time and memory utilisation of these actions.
- The archive can now be loaded directly as a (read-only) profile, without the need to import it first, see [this Jupyter Notebook tutorial](docs/source/howto/archive_profile.md).
The storage redesign also allows for profile switching, within the same Python process, and profile access within a context manager.
For example:
python
from aiida import load_profile, profile_context, orm
with profile_context('my_profile_1'):
The profile will be loaded within the context
node_from_profile_1 = orm.load_node(1)
then the profile will be unloaded automatically
load a global profile
load_profile('my_profile_2')
node_from_profile_2 = orm.load_node(1)
switch to a different global profile
load_profile('my_profile_3', allow_switch=True)
node_from_profile_3 = orm.load_node(1)
See [How to interact with AiiDA](docs/source/howto/interact.rst) for more details.
On first using `aiida-core` v2.0, your AiiDA configuration will be automatically migrated to the new version (this can be reverted by `verdi config downgrade`).
To update existing profiles and archives to the new storage formats, simply use `verdi storage migrate` and `verdi archive migrate`, respectively.
:::{important}
The migration of large storage repositories is a potentially time-consuming process.
It may take several hours to complete, depending on the size of the repository.
It is also advisable to make a full manual backup of any AiiDA setup with important data: see [the installation management section](docs/source/howto/installation.rst) for more information.
See also this [testing of profile migrations](https://github.com/aiidateam/aiida-core/discussions/5379), for some indicative timings.
:::
Improvements to the AiiDA ORM 👌
Node repository
Inline with the storage improvements, {class}`~aiida.orm.Node` methods associated with the repository have some backwards incompatible changes:
:::{dropdown} `Node` repository method changes
Altered:
- `FileType`: moved from `aiida.orm.utils.repository` to `aiida.repository.common`
- `File`: moved from `aiida.orm.utils.repository` to `aiida.repository.common`
- `File`: changed from namedtuple to class
- `File`: can no longer be iterated over
- `File`: `type` attribute was renamed to `file_type`
- `Node.put_object_from_tree`: `path` argument was renamed to `filepath`
- `Node.put_object_from_file`: `path` argument was renamed to `filepath`
- `Node.put_object_from_tree`: `key` argument was renamed to `path`
- `Node.put_object_from_file`: `key` argument was renamed to `path`
- `Node.put_object_from_filelike`: `key` argument was renamed to `path`
- `Node.get_object`: `key` argument was renamed to `path`
- `Node.get_object_content`: `key` argument was renamed to `path`
- `Node.open`: `key` argument was renamed to `path`
- `Node.list_objects`: `key` argument was renamed to `path`
- `Node.list_object_names`: `key` argument was renamed to `path`
- `SinglefileData.open`: `key` argument was renamed to `path`
- `Node.open`: can no longer be called without context manager
- `Node.open`: only mode `r` and `rb` are supported, [use `put_object_from_` methods instead](https://github.com/aiidateam/aiida-core/issues/4721#issuecomment-920100415)
- `Node.get_object_content`: only mode `r` and `rb` are supported
- `Node.put_object_from_tree`: argument `contents_only` was removed
- `Node.put_object_from_tree`: argument `force` was removed
- `Node.put_object_from_file`: argument `force` was removed
- `Node.put_object_from_filelike`: argument `force` was removed
- `Node.delete_object`: argument `force` was removed
Added:
- `Node.walk`
- `Node.copy_tree`
- `Node.is_valid_cache` setter
- `Node.objects.iter_repo_keys`
Additionally, `Node.open` should always be used as a context manager, for example:
python
with node.open('filename.txt') as handle:
content = handle.read()
:::
QueryBuilder
When using the {class}`~aiida.orm.QueryBuilder` to query the database, the following changes have been made:
- The `Computer`'s `name` field is now replaced with `label` (as previously deprecated in v1.6)
- The `QueryBuilder.queryhelp` attribute is deprecated, for the `as_dict` (and `from_dict`) methods
- The `QueryBuilder.first` method now allows the `flat` argument, which will return a single item, instead of a list of one item, if only a single projection is defined.
For example:
python
from aiida.orm import QueryBuilder, Computer
query = QueryBuilder().append(Computer, filters={'label': 'localhost'}, project=['label']).as_dict()
QueryBuilder.from_dict(query).first(flat=True) -> 'localhost'
For further information, see [How to find and query for data](docs/source/howto/query.rst).
Dict usage
The {class}`~aiida.orm.Dict` class has been updated to support more native `dict` behaviour:
- Initialisation can now use `Dict({'a': 1})`, instead of `Dict(dict={'a': 1})`. This is also the case for `List([1, 2])`.
- Equality (`==`/`!=`) comparisons now compare the dictionaries, rather than the UUIDs
- The contains (`in`) operator now returns `True` if the dictionary contains the key
- The `items` method iterates a list of `(key, value)` pairs
For example:
python
from aiida.orm import Dict
d1 = Dict({'a': 1})
d2 = Dict({'a': 1})
assert d1.uuid != d2.uuid
assert d1 == d2
assert not d1 != d2
assert 'a' in d1
assert list(d1.items()) == [('a', 1)]
New data types
Two new built-in data types have been added:
{class}`~aiida.orm.EnumData`
: A data plugin that wraps a Python `enum.Enum` instance.
{class}`~aiida.orm.JsonableData`
: A data plugin that allows one to easily wrap existing objects that are JSON-able (via an `as_dict` method).
See the [data types section](docs/source/topics/data_types.rst) for more information.
Improvements to the AiiDA process engine 👌
CalcJob API
A number of minor improvements have been made to the `CalcJob` API:
- Both numpy arrays and `Enum` instances can now be serialized on process checkpoints.
- The `Calcjob.spec.metadata.options.rerunnable` option allows to specify whether the calculation can be rerun or requeued (dependent on the scheduler). Note, this should only be applied for idempotent codes.
- The `Calcjob.spec.metadata.options.environment_variables_double_quotes` option allows for double-quoting of environment variable declarations. In particular, this allows for use of the `$` character in the environment variable name, e.g. `export MY_FILE="$HOME/path/my_file"`.
- `CalcJob.local_copy_list` now allows for specifying entire directories to be copied to the local computer, in addition to individual files. Note that the directory itself won't be copied, just its contents.
- `WorkChain.to_context` now allows `.` delimited namespacing, which generate nested dictionaries. See [Nested context keys](docs/source/topics/workflows/usage.rst) for more information.
Importing existing computations
The new `CalcJobImporter` class has been added, to define importers for computations completed outside of AiiDA.
These can help onboard new users to your AiiDA plugin.
For more information, see [Writing importers for existing computations](docs/source/howto/plugin_codes.rst).
Scheduler plugins
Plugin's implementation of `Scheduler._get_submit_script_header` should now utilise `Scheduler._get_submit_script_environment_variables`, to format environment variable declarations, rather than handling it themselves. See the exemplar changes in [5283](https://github.com/aiidateam/aiida-core/pull/5283).
The `Scheduler.get_valid_transports()` method has also been removed, use `get_entry_point_names('aiida.schedulers')` instead (see {func}`~aiida.plugins.entry_point.get_entry_point_names`).
See [Scheduler plugins](docs/source/topics/schedulers.rst) for more information.
Transport plugins
The `SshTransport` now supports the SSH `ProxyJump` option, for tunnelling through other SSH hosts.
See [How to setup SSH connections](docs/source/howto/ssh.rst) for more information.
Transport plugins now support also transferring bytes (rather than only Unicode strings) in the stdout/stderr of "remote" commands (see [3787](https://github.com/aiidateam/aiida-core/pull/3787)).
The required changes for transport plugins:
- rename the `exec_command_wait` function in your plugin implementation with `exec_command_wait_bytes`
- ensure the method signature follows {meth}`~aiida.transports.transport.Transport.exec_command_wait_bytes`, and that `stdin` accepts a `bytes` object.
- return bytes for stdout and stderr (most probably internally you are already getting bytes - just do not decode them to strings)
For an exemplar implementation, see {meth}`~aiida.transports.plugins.local.LocalTransport.exec_command_wait_bytes`,
or see [Transport plugins](docs/source/topics/transport.rst) for more information.
The `Transport.get_valid_transports()` method has also been removed, use `get_entry_point_names('aiida.transports')` instead (see {func}`~aiida.plugins.entry_point.get_entry_point_names`).
Improvements to the AiiDA command-line 👌
The AiiDA command-line interface (CLI) can now be accessed as both `verdi` and `/path/to/bin/python -m aiida`.
The underlying dependency for this CLI, `click`, has been updated to version 8, which contains built-in tab-completion support, to replace the old `click-completion`.
The completion works the same, except that the string that should be put in the activation script to enable it is now shell-dependent.
See [Activating tab-completion](docs/source/howto/installation.rst) for more information.
Logging for the CLI has been updated, to standardise its use across all CLI commands.
This means that all commands include the option:
console
-v, --verbosity [notset|debug|info|report|warning|error|critical]
Set the verbosity of the output.
By default the verbosity is set to `REPORT` (see `verdi config list`), which relates to using `Logger.report`, as defined in {func}`~aiida.common.log.report`.
The following specific changes and improvements have been made to the CLI commands:
`verdi storage` (replaces `verdi database`)
: This command group replaces the `verdi database` command group, which is now deprecated, in order to represent its interaction with the full profile storage (not just database).
: `verdi storage info` provides information about the entities contained for a profile.
: `verdi storage maintain` has also been added, to allow for maintenance of the storage, for example, to optimise the storage size.
`verdi archive version` and `verdi archive info` (replace `verdi archive inspect`)
: This change synchronises the commands with the new `verdi storage version` and `verdi storage info` commands.
`verdi group move-nodes`
: This command moves nodes from a source group to a target group (removing them from one and adding them to the other).
`verdi code setup`
: There is a small change to the order of prompts, in interactive mode.
: The uniqueness of labels is now validated, for both remote and local codes.
`verdi code test`
: Run tests for a given code to check whether it is usable, including whether remote executable files are available.
See [AiiDA Command Line](docs/source/reference/command_line.rst) for more information.
Development improvements
The build tool for `aiida-core` has been changed from `setuptools` to [`flit`](https://github.com/pypa/flit).
This allows for the project metadata to be fully specified in the `pyproject.toml` file, using the [PEP 621](https://www.python.org/dev/peps/pep-0621) format.
Note, editable installs (using the `-e` flag for `pip install`) of `aiida-core` now require `pip>=21`.
[Type annotations](https://peps.python.org/pep-0526/) have been added to most of the code base.
Plugin developers can use [mypy](https://mypy.readthedocs.io) to check their code against the new type annotations.
All module level imports are now defined explicitly in `__all__`.
See [Overview of public API](docs/source/reference/api/public.rst) for more information.
The `aiida.common.json` module is now deprecated.
Use the `json` standard library instead.
Changes to the plugin test fixtures 🧪
The deprecated `AiidaTestCase` class has been removed, in favour of the AiiDA pytest fixtures, which can be loaded in your `conftest.py` using:
python
pytest_plugins = ['aiida.manage.tests.pytest_fixtures']
The fixtures `clear_database`, `clear_database_after_test`, `clear_database_before_test` are now deprecated, in favour of the `aiida_profile_clean` fixture, which ensures (before the test) the default profile is reset with clean storage, and that all previous resources are closed
If you only require the profile to be reset before a class of tests, then you can use `aiida_profile_clean_class`.
Key Pull Requests
Below is a list of some key pull requests that have been merged into version `2.0.0b1`:
- Storage and migrations:
- ♻️ REFACTOR: Implement the new file repository by sphuber in [4345](https://github.com/aiidateam/aiida-core/pull/4345)
- ♻️ REFACTOR: New archive format by chrisjsewell in [5145](https://github.com/aiidateam/aiida-core/pull/5145)
- ♻️ REFACTOR: Remove `QueryManager` by chrisjsewell in [5101](https://github.com/aiidateam/aiida-core/pull/5101)
- ♻️ REFACTOR: Fully abstract QueryBuilder by chrisjsewell in [5093](https://github.com/aiidateam/aiida-core/pull/5093)
- ✨ NEW: Add `Backend` bulk methods by chrisjsewell in [5171](https://github.com/aiidateam/aiida-core/pull/5171)
- ⬆️ UPDATE: SQLAlchemy v1.4 (v2 API) by chrisjsewell in [5103](https://github.com/aiidateam/aiida-core/pull/5103) and [#5122](https://github.com/aiidateam/aiida-core/pull/5122)
- 👌 IMPROVE: Configuration migrations by chrisjsewell in [5319](https://github.com/aiidateam/aiida-core/pull/5319)
- ♻️ REFACTOR: Remove Django storage backend by chrisjsewell in [5330](https://github.com/aiidateam/aiida-core/pull/5330)
- ♻️ REFACTOR: Move archive backend to `aiida/storage` by chrisjsewell in [5375](https://github.com/aiidateam/aiida-core/pull/5375)
- 👌 IMPROVE: Use `sqlalchemy.func` for JSONB QB filters by ltalirz in [5393](https://github.com/aiidateam/aiida-core/pull/5393)
- ✨ NEW: Add Mechanism to lock profile access by ramirezfranciscof in [5270](https://github.com/aiidateam/aiida-core/pull/5270)
- ✨ NEW: Add `verdi storage` CLI by ramirezfranciscof in [4965](https://github.com/aiidateam/aiida-core/pull/4965) and [#5156](https://github.com/aiidateam/aiida-core/pull/5156)
- ORM API:
- ♻️ REFACTOR: Add the `core.` prefix to all entry points by sphuber in [5073](https://github.com/aiidateam/aiida-core/pull/5073)
- 👌 IMPROVE: Replace `InputValidationError` with `ValueError` and `TypeError` by sphuber in [4888](https://github.com/aiidateam/aiida-core/pull/4888)
- 👌 IMPROVE: Add `Node.walk` method to iterate over repository content by sphuber in [4935](https://github.com/aiidateam/aiida-core/pull/4935)
- 👌 IMPROVE: Add `Node.copy_tree` method by sphuber in [5114](https://github.com/aiidateam/aiida-core/pull/5114)
- 👌 IMPROVE: Add `Node.is_valid_cache` setter property by sphuber in [5114](https://github.com/aiidateam/aiida-core/pull/5207)
- 👌 IMPROVE: Add `Node.objects.iter_repo_keys` by chrisjsewell in [5114](https://github.com/aiidateam/aiida-core/pull/4922)
- 👌 IMPROVE: Allow storing `Decimal` in `Node.attributes` by dev-zero in [4964](https://github.com/aiidateam/aiida-core/pull/4964)
- 🐛 FIX: Initialising a `Node` with a `User` by chrisjsewell in [5114](https://github.com/aiidateam/aiida-core/pull/4977)
- 🐛 FIX: Deprecate double underscores in `LinkManager` contains by sphuber in [5067](https://github.com/aiidateam/aiida-core/pull/5067)
- ♻️ REFACTOR: Rename `name` field of `Computer` to `label` by sphuber in [4882](https://github.com/aiidateam/aiida-core/pull/4882)
- ♻️ REFACTOR: `QueryBuilder.queryhelp` -> `QueryBuilder.as_dict` by chrisjsewell in [5081](https://github.com/aiidateam/aiida-core/pull/5081)
- 👌 IMPROVE: Add `AuthInfo` joins to `QueryBuilder` by chrisjsewell in [5195](https://github.com/aiidateam/aiida-core/pull/5195)
- 👌 IMPROVE: `QueryBuilder.first` add `flat` keyword by sphuber in [5410](https://github.com/aiidateam/aiida-core/pull/5410)
- 👌 IMPROVE: Add `Computer.default_memory_per_machine` attribute by yakutovicha in [5260](https://github.com/aiidateam/aiida-core/pull/5260)
- 👌 IMPROVE: Add `Code.validate_remote_exec_path` method to check executable by sphuber in [5184](https://github.com/aiidateam/aiida-core/pull/5184)
- 👌 IMPROVE: Allow `source` to be passed as a keyword to `Data.__init__` by sphuber in [5163](https://github.com/aiidateam/aiida-core/pull/5163)
- 👌 IMPROVE: `Dict.__init__` and `List.__init__` by mbercx in [5165](https://github.com/aiidateam/aiida-core/pull/5165)
- ‼️ BREAKING: Compare `Dict` nodes by content by mbercx in [5251](https://github.com/aiidateam/aiida-core/pull/5251)
- 👌 IMPROVE: Implement the `Dict.__contains__` method by sphuber in [5251](https://github.com/aiidateam/aiida-core/pull/5328)
- 👌 IMPROVE: Implement `Dict.items()` method by mbercx in [5251](https://github.com/aiidateam/aiida-core/pull/5333)
- 🐛 FIX: `BandsData.show_mpl` allow NaN values by PhilippRue in [5024](https://github.com/aiidateam/aiida-core/pull/5024)
- 🐛 FIX: Replace `KeyError` with `AttributeError` in `TrajectoryData` methods by Crivella in [5015](https://github.com/aiidateam/aiida-core/pull/5015)
- ✨ NEW: `EnumData` data plugin by sphuber in [5225](https://github.com/aiidateam/aiida-core/pull/5225)
- ✨ NEW: `JsonableData` data plugin by sphuber in [5017](https://github.com/aiidateam/aiida-core/pull/5017)
- 👌 IMPROVE: Register `List` class with `to_aiida_type` dispatch by sphuber in [5142](https://github.com/aiidateam/aiida-core/pull/5142)
- 👌 IMPROVE: Register `EnumData` class with `to_aiida_type` dispatch by sphuber in [5314](https://github.com/aiidateam/aiida-core/pull/5314)
- Processing:
- ✨ NEW: `CalcJob.get_importer()` to import existing calculations, run outside of AiiDA by sphuber in [5086](https://github.com/aiidateam/aiida-core/pull/5086)
- ✨ NEW: `ProcessBuilder._repr_pretty_` ipython representation by mbercx in [4970](https://github.com/aiidateam/aiida-core/pull/4970)
- 👌 IMPROVE: Allow `Enum` types to be serialized on `ProcessNode.checkpoint` by sphuber in [5218](https://github.com/aiidateam/aiida-core/pull/5218)
- 👌 IMPROVE: Allow numpy arrays to be serialized on `ProcessNode.checkpoint` by greschd in [4730](https://github.com/aiidateam/aiida-core/pull/4730)
- 👌 IMPROVE: Add `Calcjob.spec.metadata.options.rerunnable` to requeue/rerun calculations by greschd in [4707](https://github.com/aiidateam/aiida-core/pull/4707)
- 👌 IMPROVE: Add `Calcjob.spec.metadata.options.environment_variables_double_quotes` to escape environment variables by unkcpz in [5349](https://github.com/aiidateam/aiida-core/pull/5349)
- 👌 IMPROVE: Allow directories in `CalcJob.local_copy_list` by sphuber in [5115](https://github.com/aiidateam/aiida-core/pull/5115)
- 👌 IMPROVE: Add support for `.` namespacing in the keys for `WorkChain.to_context` by dev-zero in [4871](https://github.com/aiidateam/aiida-core/pull/4871)
- 👌 IMPROVE: Handle namespaced outputs in `BaseRestartWorkChain` by unkcpz in [4961](https://github.com/aiidateam/aiida-core/pull/4961)
- 🐛 FIX: Nested namespaces in `ProcessBuilderNamespace` by sphuber in [4983](https://github.com/aiidateam/aiida-core/pull/4983)
- 🐛 FIX: Ensure `ProcessBuilder` instances do not interfere by sphuber in [4984](https://github.com/aiidateam/aiida-core/pull/4984)
- 🐛 FIX: Raise when `Process.exposed_outputs` gets non-existing `namespace` by sphuber in [5265](https://github.com/aiidateam/aiida-core/pull/5265)
- 🐛 FIX: Catch `AttributeError` for unloadable identifier in `ProcessNode.is_valid_cache` by sphuber in [5222](https://github.com/aiidateam/aiida-core/pull/5222)
- 🐛 FIX: Handle `CalcInfo.codes_run_mode` when `CalcInfo.codes_info` contains multiple codes by unkcpz in [4990](https://github.com/aiidateam/aiida-core/pull/4990)
- 🐛 FIX: Check for recycled circus PID by dev-zero in [5086](https://github.com/aiidateam/aiida-core/pull/4858)
- Scheduler/Transport:
- 👌 IMPROVE: Specify abstract methods on `Transport` by chrisjsewell in [5242](https://github.com/aiidateam/aiida-core/pull/5242)
- ✨ NEW: Add support for SSH proxy_jump by dev-zero in [4951](https://github.com/aiidateam/aiida-core/pull/4951)
- 🐛 FIX: Daemon hang when passing `None` as `job_id` by ramirezfranciscof in [4967](https://github.com/aiidateam/aiida-core/pull/4967)
- 🐛 FIX: Avoid deadlocks when retrieving stdout/stderr via SSH by giovannipizzi in [3787](https://github.com/aiidateam/aiida-core/pull/3787)
- 🐛 FIX: Use sanitised variable name in SGE scheduler job title by mjclarke94 in [4994](https://github.com/aiidateam/aiida-core/pull/4994)
- 🐛 FIX: `listdir` method with pattern for SSH by giovannipizzi in [5252](https://github.com/aiidateam/aiida-core/pull/5252)
- 👌 IMPROVE: `DirectScheduler`: use `num_cores_per_mpiproc` if defined in resources by sphuber in [5126](https://github.com/aiidateam/aiida-core/pull/5126)
- 👌 IMPROVE: Add abstract generation of submit script env variables to `Scheduler` by sphuber in [5283](https://github.com/aiidateam/aiida-core/pull/5283)
- CLI:
- ✨ NEW: Allow for CLI usage via `python -m aiida` by chrisjsewell in [5356](https://github.com/aiidateam/aiida-core/pull/5356)
- ⬆️ UPDATE: `click==8.0` and remove `click-completion` by sphuber in [5111](https://github.com/aiidateam/aiida-core/pull/5111)
- ♻️ REFACTOR: Replace `verdi database` commands with `verdi storage` by ramirezfranciscof in [5228](https://github.com/aiidateam/aiida-core/pull/5228)
- ✨ NEW: Add verbosity control by sphuber in [5085](https://github.com/aiidateam/aiida-core/pull/5085)
- ♻️ REFACTOR: Logging verbosity implementation by sphuber in [5119](https://github.com/aiidateam/aiida-core/pull/5119)
- ✨ NEW: Add `verdi group move-nodes` command by mbercx in [4428](https://github.com/aiidateam/aiida-core/pull/4428)
- 👌 IMPROVE: `verdi code setup`: validate the uniqueness of label for local codes by sphuber in [5215](https://github.com/aiidateam/aiida-core/pull/5215)
- 👌 IMPROVE: `GroupParamType`: store group if created by sphuber in [5411](https://github.com/aiidateam/aiida-core/pull/5411)
- 👌 IMPROVE: Show procs/machine in `verdi computer show` by dev-zero in [4945](https://github.com/aiidateam/aiida-core/pull/4945)
- 👌 IMPROVE: Notify users of runner usage in `verdi process list` by ltalirz in [4663](https://github.com/aiidateam/aiida-core/pull/4663)
- 👌 IMPROVE: Set `localhost` as default for database hostname in `verdi setup` by sphuber in [4908](https://github.com/aiidateam/aiida-core/pull/4908)
- 👌 IMPROVE: Make `verdi group` messages consistent by CasperWA in [4999](https://github.com/aiidateam/aiida-core/pull/4999)
- 🐛 FIX: `verdi calcjob cleanworkdir` command by zhubonan in [5209](https://github.com/aiidateam/aiida-core/pull/5209)
- 🔧 MAINTAIN: Add `verdi devel run-sql` by chrisjsewell in [5094](https://github.com/aiidateam/aiida-core/pull/5094)
- REST API:
- ⬆️ UPDATE: Update to `flask~=2.0` for `rest` extra by sphuber in [5366](https://github.com/aiidateam/aiida-core/pull/5366)
- 👌 IMPROVE: Error message when flask not installed by ltalirz in [5398](https://github.com/aiidateam/aiida-core/pull/5398)
- 👌 IMPROVE: Allow serving of contents of `ArrayData` by JPchico in [5425](https://github.com/aiidateam/aiida-core/pull/5425)
- 🐛 FIX: REST API date-time query by NinadBhat in [4959](https://github.com/aiidateam/aiida-core/pull/4959)
- Developers:
- 🔧 MAINTAIN: Move to flit for PEP 621 compliant package build by chrisjsewell in [5312](https://github.com/aiidateam/aiida-core/pull/5312)
- 🔧 MAINTAIN: Make `__all__` imports explicit by chrisjsewell in [5061](https://github.com/aiidateam/aiida-core/pull/5061)
- 🔧 MAINTAIN: Add `pre-commit.ci` by chrisjsewell in [5062](https://github.com/aiidateam/aiida-core/pull/5062)
- 🔧 MAINTAIN: Add isort pre-commit hook by chrisjsewell in [5151](https://github.com/aiidateam/aiida-core/pull/5151)
- ⬆️ UPDATE: Drop support for Python 3.7 by sphuber in [5307](https://github.com/aiidateam/aiida-core/pull/5307)
- ⬆️ UPDATE: Support Python 3.10 by csadorf in [5188](https://github.com/aiidateam/aiida-core/pull/5188)
- ♻️ REFACTOR: Remove `reentry` requirement by chrisjsewell in [5058](https://github.com/aiidateam/aiida-core/pull/5058)
- ♻️ REFACTOR: Remove `simplejson` by sphuber in [5391](https://github.com/aiidateam/aiida-core/pull/5391)
- ♻️ REFACTOR: Remove `ete3` dependency by ltalirz in [4956](https://github.com/aiidateam/aiida-core/pull/4956)
- 👌 IMPROVE: Replace deprecated imp with importlib by DirectriX01 in [4848](https://github.com/aiidateam/aiida-core/pull/4848)
- ⬆️ UPDATE: `sphinx~=4.1` (+ sphinx extensions) by chrisjsewell in [5420](https://github.com/aiidateam/aiida-core/pull/5420)
- 🧪 CI: Move time consuming tests to separate nightly workflow by sphuber in [5354](https://github.com/aiidateam/aiida-core/pull/5354)
- 🧪 TESTS: Entirely remove `AiidaTestCase` by chrisjsewell in [5372](https://github.com/aiidateam/aiida-core/pull/5372)
Contributors 🎉
Thanks to all contributors: [Contributor Graphs](https://github.com/aiidateam/aiida-core/graphs/contributors?from=2021-01-01&to=2022-15-03&type=c)
Including first-time contributors:
- DirectriX01 made their first contribution in [[4848]](https://github.com/aiidateam/aiida-core/pull/4848)
- mjclarke94 made their first contribution in [[4994]](https://github.com/aiidateam/aiida-core/pull/4994)
- janssenhenning made their first contribution in [[5064]](https://github.com/aiidateam/aiida-core/pull/5064)