CLI: Add the command verdi profile setup

This command uses the `DynamicEntryPointCommandGroup` to allow creating
a new profile with any of the plugins registered in the `aiida.storage`
group. Each storage plugin will typically require a different set of
configuration parameters to initialize and connect to the storage. These
are generated dynamically from the specification returned by the method
`get_cli_options` defined on the `StorageBackend` base class. Each
plugin implements the abstract `_get_cli_options` method which is called
by the former and defines the configuration parameters of the plugin.

The values passed to the plugin specific options are used to instantiate
an instance of the storage class, registered under the chosen entry point
which is then initialised. If successful, the new profile is stored in
the `Config` and a default user is created and stored. After that, the
profile is ready for use.

aiida/cmdline/commands/cmd_profile.py

@@ -11,17 +11,54 @@
 import click
 
 from aiida.cmdline.commands.cmd_verdi import verdi
+from aiida.cmdline.groups import DynamicEntryPointCommandGroup
 from aiida.cmdline.params import arguments, options
+from aiida.cmdline.params.options.commands import setup
 from aiida.cmdline.utils import defaults, echo
 from aiida.common import exceptions
-from aiida.manage.configuration import get_config
+from aiida.manage.configuration import Profile, create_profile, get_config
 
 
 @verdi.group('profile')
 def verdi_profile():
     """Inspect and manage the configured profiles."""
 
 
+def command_create_profile(ctx: click.Context, storage_cls, non_interactive: bool, profile: Profile, **kwargs):  # pylint: disable=unused-argument
+    """Create a new profile, initialise its storage and create a default user.
+
+    :param ctx: The context of the CLI command.
+    :param storage_cls: The storage class obtained through loading the entry point from ``aiida.storage`` group.
+    :param non_interactive: Whether the command was invoked interactively or not.
+    :param profile: The profile instance. This is an empty ``Profile`` instance created by the command line argument
+        which currently only contains the selected profile name for the profile that is to be created.
+    :param kwargs: Arguments to initialise instance of the selected storage implementation.
+    """
+    try:
+        profile = create_profile(ctx.obj.config, storage_cls, name=profile.name, **kwargs)
+    except (ValueError, TypeError, exceptions.EntryPointError, exceptions.StorageMigrationError) as exception:
+        echo.echo_critical(str(exception))
+
+    echo.echo_success(f'Created new profile `{profile.name}`.')
+
+
+@verdi_profile.group(
+    'setup',
+    cls=DynamicEntryPointCommandGroup,
+    command=command_create_profile,
+    entry_point_group='aiida.storage',
+    shared_options=[
+        setup.SETUP_PROFILE(),
+        setup.SETUP_USER_EMAIL(),
+        setup.SETUP_USER_FIRST_NAME(),
+        setup.SETUP_USER_LAST_NAME(),
+        setup.SETUP_USER_INSTITUTION(),
+    ]
+)
+def profile_setup():
+    """Set up a new profile."""
+
+
 @verdi_profile.command('list')
 def profile_list():
     """Display a list of all available profiles."""

aiida/manage/configuration/__init__.py

@@ -184,6 +184,43 @@ def profile_context(profile: Optional[str] = None, allow_switch=False) -> 'Profi
         manager.load_profile(current_profile, allow_switch=True)
 
 
+def create_profile(
+    config: Config,
+    storage_cls,
+    *,
+    name: str,
+    email: str,
+    first_name: Optional[str] = None,
+    last_name: Optional[str] = None,
+    institution: Optional[str] = None,
+    **kwargs
+) -> Profile:
+    """Create a new profile, initialise its storage and create a default user.
+
+    :param config: The config instance.
+    :param storage_cls: The storage class obtained through loading the entry point from ``aiida.storage`` group.
+    :param name: Name of the profile.
+    :param email: Email for the default user.
+    :param first_name: First name for the default user.
+    :param last_name: Last name for the default user.
+    :param institution: Institution for the default user.
+    :param kwargs: Arguments to initialise instance of the selected storage implementation.
+    """
+    from aiida.orm import User
+
+    storage_config = {key: kwargs[key] for key in storage_cls.get_cli_options().keys() if key in kwargs}
+    profile: Profile = config.create_profile(name=name, storage_cls=storage_cls, storage_config=storage_config)
+
+    with profile_context(profile.name, allow_switch=True):
+        user = User(email=email, first_name=first_name, last_name=last_name, institution=institution).store()
+        profile.default_user_email = user.email
+
+    config.update_profile(profile)
+    config.store()
+
+    return profile
+
+
 def reset_config():
     """Reset the globally loaded config.
 

aiida/orm/implementation/storage_backend.py

@@ -8,7 +8,10 @@
 # For further information please visit http://www.aiida.net               #
 ###########################################################################
 """Generic backend related objects"""
+from __future__ import annotations
+
 import abc
+import collections
 from typing import TYPE_CHECKING, Any, ContextManager, List, Optional, Sequence, TypeVar, Union
 
 if TYPE_CHECKING:
@@ -89,6 +92,16 @@ def migrate(cls, profile: 'Profile') -> None:
         :raises: :class:`~aiida.common.exceptions.StorageMigrationError` if the storage is not initialised.
         """
 
+    @classmethod
+    def get_cli_options(cls) -> collections.OrderedDict:
+        """Return the CLI options that would allow to create an instance of this class."""
+        return collections.OrderedDict(cls._get_cli_options())
+
+    @classmethod
+    @abc.abstractmethod
+    def _get_cli_options(cls) -> dict[str, Any]:
+        """Return the CLI options that would allow to create an instance of this class."""
+
     @abc.abstractmethod
     def __init__(self, profile: 'Profile') -> None:
         """Initialize the backend, for this profile.

aiida/storage/psql_dos/backend.py

@@ -102,6 +102,56 @@ def migrator_context(cls, profile: Profile):
         finally:
             migrator.close()
 
+    @classmethod
+    def create_config(cls, **kwargs):
+        """Create a configuration dictionary based on the CLI options that can be used to initialize an instance."""
+        return {key: kwargs[key] for key in cls._get_cli_options()}
+
+    @classmethod
+    def _get_cli_options(cls) -> dict:
+        """Return the CLI options that would allow to create an instance of this class."""
+        return {
+            'database_engine': {
+                'required': True,
+                'type': str,
+                'prompt': 'Postgresql engine',
+                'default': 'postgresql_psycopg2',
+                'help': 'The engine to use to connect to the database.',
+            },
+            'database_hostname': {
+                'required': True,
+                'type': str,
+                'prompt': 'Postgresql hostname',
+                'default': 'localhost',
+                'help': 'The hostname of the PostgreSQL server.',
+            },
+            'database_port': {
+                'required': True,
+                'type': int,
+                'prompt': 'Postgresql port',
+                'default': '5432',
+                'help': 'The port of the PostgreSQL server.',
+            },
+            'database_username': {
+                'required': True,
+                'type': str,
+                'prompt': 'Postgresql username',
+                'help': 'The username with which to connect to the PostgreSQL server.',
+            },
+            'database_password': {
+                'required': True,
+                'type': str,
+                'prompt': 'Postgresql password',
+                'help': 'The password with which to connect to the PostgreSQL server.',
+            },
+            'database_name': {
+                'required': True,
+                'type': str,
+                'prompt': 'Postgresql database name',
+                'help': 'The name of the database in the PostgreSQL server.',
+            }
+        }
+
     def __init__(self, profile: Profile) -> None:
         super().__init__(profile)
 

aiida/storage/sqlite_temp/backend.py

@@ -12,18 +12,18 @@
 
 from contextlib import contextmanager, nullcontext
 import functools
-from functools import cached_property
 import hashlib
 import os
 from pathlib import Path
 import shutil
+from tempfile import mkdtemp
 from typing import Any, BinaryIO, Iterator, Sequence
 
 from sqlalchemy import column, insert, update
 from sqlalchemy.orm import Session
 
 from aiida.common.exceptions import ClosedStorage, IntegrityError
-from aiida.manage import Profile
+from aiida.manage.configuration import Profile
 from aiida.orm.entities import EntityTypes
 from aiida.orm.implementation import BackendEntity, StorageBackend
 from aiida.repository.backend.sandbox import SandboxRepositoryBackend
@@ -49,7 +49,7 @@ def create_profile(
         default_user_email='[email protected]',
         options: dict | None = None,
         debug: bool = False,
-        repo_path: str | Path | None = None,
+        filepath: str | Path | None = None,
     ) -> Profile:
         """Create a new profile instance for this backend, from the path to the zip file."""
         return Profile(
@@ -58,8 +58,8 @@ def create_profile(
                 'storage': {
                     'backend': 'core.sqlite_temp',
                     'config': {
+                        'filepath': filepath,
                         'debug': debug,
-                        'repo_path': repo_path,
                     }
                 },
                 'process_control': {
@@ -70,6 +70,23 @@ def create_profile(
             }
         )
 
+    @classmethod
+    def create_config(cls, filepath: str | None = None):
+        """Create a configuration dictionary based on the CLI options that can be used to initialize an instance."""
+        return {'filepath': filepath or mkdtemp()}
+
+    @classmethod
+    def _get_cli_options(cls) -> dict:
+        """Return the CLI options that would allow to create an instance of this class."""
+        return {
+            'filepath': {
+                'required': False,
+                'type': str,
+                'prompt': 'Temporary directory',
+                'help': 'Temporary directory in which to store data for this backend.',
+            }
+        }
+
     @classmethod
     def version_head(cls) -> str:
         return get_schema_version_head()
@@ -89,7 +106,7 @@ def migrate(cls, profile: Profile):
     def __init__(self, profile: Profile):
         super().__init__(profile)
         self._session: Session | None = None
-        self._repo: SandboxShaRepositoryBackend | None = None
+        self._repo: SandboxShaRepositoryBackend = SandboxShaRepositoryBackend(profile.storage_config['filepath'])
         self._globals: dict[str, tuple[Any, str | None]] = {}
         self._closed = False
         self.get_session()  # load the database on initialization
@@ -135,10 +152,6 @@ def get_session(self) -> Session:
     def get_repository(self) -> SandboxShaRepositoryBackend:
         if self._closed:
             raise ClosedStorage(str(self))
-        if self._repo is None:
-            # to-do this does not seem to be removing the folder on garbage collection?
-            repo_path = self.profile.storage_config.get('repo_path')
-            self._repo = SandboxShaRepositoryBackend(filepath=Path(repo_path) if repo_path else None)
         return self._repo
 
     @property
@@ -175,31 +188,31 @@ def get_backend_entity(self, model) -> BackendEntity:
         """Return the backend entity that corresponds to the given Model instance."""
         return orm.get_backend_entity(model, self)
 
-    @cached_property
+    @functools.cached_property
     def authinfos(self):
         return orm.SqliteAuthInfoCollection(self)
 
-    @cached_property
+    @functools.cached_property
     def comments(self):
         return orm.SqliteCommentCollection(self)
 
-    @cached_property
+    @functools.cached_property
     def computers(self):
         return orm.SqliteComputerCollection(self)
 
-    @cached_property
+    @functools.cached_property
     def groups(self):
         return orm.SqliteGroupCollection(self)
 
-    @cached_property
+    @functools.cached_property
     def logs(self):
         return orm.SqliteLogCollection(self)
 
-    @cached_property
+    @functools.cached_property
     def nodes(self):
         return orm.SqliteNodeCollection(self)
 
-    @cached_property
+    @functools.cached_property
     def users(self):
         return orm.SqliteUserCollection(self)
 

aiida/storage/sqlite_zip/backend.py

@@ -89,6 +89,23 @@ def create_profile(path: str | Path, options: dict | None = None) -> Profile:
             }
         )
 
+    @classmethod
+    def create_config(cls, filepath: str):
+        """Create a configuration dictionary based on the CLI options that can be used to initialize an instance."""
+        return {'path': filepath}
+
+    @classmethod
+    def _get_cli_options(cls) -> dict:
+        """Return the CLI options that would allow to create an instance of this class."""
+        return {
+            'filepath': {
+                'required': True,
+                'type': str,
+                'prompt': 'Filepath of the archive',
+                'help': 'Filepath of the archive in which to store data for this backend.',
+            }
+        }
+
     @classmethod
     def version_profile(cls, profile: Profile) -> Optional[str]:
         return read_version(profile.storage_config['path'], search_limit=None)
@@ -427,5 +444,5 @@ def list_objects(self) -> Iterable[str]:
     def open(self, key: str) -> Iterator[BinaryIO]:
         if not self._path.joinpath(key).is_file():
             raise FileNotFoundError(f'object with key `{key}` does not exist.')
-        with self._path.joinpath(key).open('rb') as handle:
+        with self._path.joinpath(key).open('rb', encoding='utf-8') as handle:
             yield handle

docs/source/reference/command_line.rst

@@ -356,6 +356,7 @@ Below is a list with all available subcommands.
       delete      Delete one or more profiles.
       list        Display a list of all available profiles.
       setdefault  Set a profile as the default one.
+      setup       Set up a new profile.
       show        Show details for a profile.
 
 

tests/cmdline/commands/test_profile.py

@@ -131,3 +131,12 @@ def test_delete(run_cli_command, mock_profiles, pg_test_cluster):
     result = run_cli_command(cmd_profile.profile_list, use_subprocess=False)
     assert profile_list[2] not in result.output
     assert profile_list[3] not in result.output
+
+
+def test_setup(run_cli_command, isolated_config, tmp_path):
+    """Test the ``verdi profile setup`` command."""
+    profile_name = 'temp-profile'
+    options = ['core.sqlite_temp', '-n', '--filepath', str(tmp_path), '--profile', profile_name]
+    result = run_cli_command(cmd_profile.profile_setup, options, use_subprocess=False)
+    assert f'Created new profile `{profile_name}`.' in result.output
+    assert profile_name in isolated_config.profile_names

tests/manage/configuration/test_configuration.py

@@ -3,8 +3,19 @@
 import pytest
 
 import aiida
-from aiida.manage.configuration import get_profile, profile_context
+from aiida.manage.configuration import Profile, create_profile, get_profile, profile_context
 from aiida.manage.manager import get_manager
+from aiida.storage.sqlite_temp.backend import SqliteTempBackend
+
+
+def test_create_profile(isolated_config, tmp_path):
+    """Test :func:`aiida.manage.configuration.tools.create_profile`."""
+    profile_name = 'testing'
+    profile = create_profile(
+        isolated_config, SqliteTempBackend, name=profile_name, email='test@localhost', filepath=str(tmp_path)
+    )
+    assert isinstance(profile, Profile)
+    assert profile_name in isolated_config.profile_names
 
 
 def test_check_version_release(monkeypatch, capsys, isolated_config):

tests/storage/sqlite/test_archive.py

@@ -12,7 +12,7 @@ def test_basic(tmp_path):
     filename = Path(tmp_path / 'export.aiida')
 
     # generate a temporary backend
-    profile1 = SqliteTempBackend.create_profile(repo_path=str(tmp_path / 'repo1'))
+    profile1 = SqliteTempBackend.create_profile(filepath=str(tmp_path / 'repo1'))
     backend1 = SqliteTempBackend(profile1)
 
     # add simple node
@@ -30,7 +30,7 @@ def test_basic(tmp_path):
     create_archive(None, backend=backend1, filename=filename)
 
     # create a new temporary backend and import
-    profile2 = SqliteTempBackend.create_profile(repo_path=str(tmp_path / 'repo2'))
+    profile2 = SqliteTempBackend.create_profile(filepath=str(tmp_path / 'repo2'))
     backend2 = SqliteTempBackend(profile2)
     import_archive(filename, backend=backend2)