CLI: Enable install --download-only without available profile (#166)

The `aiida-pseudo install sssp/pseudo-dojo` provide the `--download-only`
option to only download the archive. This is useful in case a family
needs to be installed on a machine without a (stable) internet
connection. With this option, the archive can be downloaded on another
machine first before transferring the file and installing it directly
from the archive.

Currently, however, the install command always requires an AiiDA profile
to be configured, even for the `--download-only` option in which case
the command never needs access to the profile. Here, this requirement is
removed by removing the `with_dbenv` decorator from the command.
Instead, the profile is loaded manually inside the command at the point
where it is really necessary.

src/aiida_pseudo/cli/install.py

@@ -198,14 +198,15 @@ def install_sssp(
 @options.DOWNLOAD_ONLY()
 @options.FROM_DOWNLOAD()
 @options.TRACEBACK()
-@decorators.with_dbenv()
 def cmd_install_sssp(version, functional, protocol, download_only, from_download, traceback):
     """Install an SSSP configuration.
 
     The SSSP configuration will be automatically downloaded from the Materials Cloud Archive entry to create a new
     `SsspFamily`.
     """
     # pylint: disable=too-many-locals, too-many-statements
+    from aiida import load_profile
+    from aiida.common.exceptions import ConfigurationError
     from aiida.common.files import md5_file
     from aiida.orm import QueryBuilder
 
@@ -271,6 +272,13 @@ def cmd_install_sssp(version, functional, protocol, download_only, from_download
             if configuration not in SsspFamily.valid_configurations:
                 echo.echo_critical(f'{version} {functional} {protocol} is not a valid SSSP configuration')
 
+        try:
+            load_profile()
+        except ConfigurationError:
+            echo.echo_critical(
+                'Could not load a valid AiiDA profile. Check `verdi profile list` to make sure you have one defined.'
+            )
+
         if QueryBuilder().append(SsspFamily, filters={'label': label}).first():
             echo.echo_report(f'{SsspFamily.__name__}<{label}> is already installed')
             sys.exit(1)
@@ -411,7 +419,6 @@ def install_pseudo_dojo(
 @options.DOWNLOAD_ONLY()
 @options.FROM_DOWNLOAD()
 @options.TRACEBACK()
-@decorators.with_dbenv()
 def cmd_install_pseudo_dojo(
     version, functional, relativistic, protocol, pseudo_format, default_stringency, download_only, from_download,
     traceback
@@ -422,6 +429,8 @@ def cmd_install_pseudo_dojo(
     `PseudoDojoFamily` subclass instance based on the specified pseudopotential format.
     """
     # pylint: disable=too-many-locals,too-many-arguments,too-many-branches,too-many-statements
+    from aiida import load_profile
+    from aiida.common.exceptions import ConfigurationError
     from aiida.common.files import md5_file
     from aiida.orm import QueryBuilder
 
@@ -491,6 +500,13 @@ def cmd_install_pseudo_dojo(
             if configuration not in PseudoDojoFamily.valid_configurations:
                 echo.echo_critical(f'{configuration} is not a valid configuration')
 
+        try:
+            load_profile()
+        except ConfigurationError:
+            echo.echo_critical(
+                'Could not load a valid AiiDA profile. Check `verdi profile list` to make sure you have one defined.'
+            )
+
         if QueryBuilder().append(PseudoDojoFamily, filters={'label': label}).first():
             echo.echo_report(f'{PseudoDojoFamily.__name__}<{label}> is already installed')
             sys.exit(1)

tests/cli/test_install.py

@@ -1,9 +1,11 @@
 # -*- coding: utf-8 -*-
 # pylint: disable=redefined-outer-name
 """Tests for `aiida-pseudo install`."""
+import contextlib
 import json
 import pathlib
 
+from aiida.manage.configuration import Config
 from aiida.orm import QueryBuilder
 import pytest
 
@@ -14,8 +16,54 @@
 from aiida_pseudo.groups.family.sssp import SsspConfiguration, SsspFamily
 
 
+@contextlib.contextmanager
+def empty_config() -> Config:
+    """Provide a temporary empty configuration.
+
+    This creates a temporary directory with a clean `.aiida` folder and basic configuration file. The currently loaded
+    configuration and profile are stored in memory and are automatically restored at the end of this context manager.
+
+    :return: a new empty config instance.
+    """
+    import os
+    import tempfile
+
+    from aiida.manage import configuration, get_manager
+    from aiida.manage.configuration import settings
+
+    current_config = configuration.CONFIG
+    current_config_path = current_config.dirpath
+    current_profile = configuration.get_profile()
+    current_path_variable = os.environ.get(settings.DEFAULT_AIIDA_PATH_VARIABLE, None)
+
+    manager = get_manager()
+    manager.unload_profile()
+
+    with tempfile.TemporaryDirectory() as dirpath:
+        dirpath_config = pathlib.Path(dirpath) / 'config'
+        os.environ[settings.DEFAULT_AIIDA_PATH_VARIABLE] = str(dirpath_config)
+        settings.AIIDA_CONFIG_FOLDER = str(dirpath_config)
+        settings.set_configuration_directory()
+        configuration.CONFIG = configuration.load_config(create=True)
+
+        try:
+            yield configuration.CONFIG
+        finally:
+            if current_path_variable is None:
+                os.environ.pop(settings.DEFAULT_AIIDA_PATH_VARIABLE, None)
+            else:
+                os.environ[settings.DEFAULT_AIIDA_PATH_VARIABLE] = current_path_variable
+
+            settings.AIIDA_CONFIG_FOLDER = current_config_path
+            settings.set_configuration_directory()
+            configuration.CONFIG = current_config
+
+            if current_profile:
+                get_manager().load_profile(current_profile.name, allow_switch=True)
+
+
 @pytest.fixture
-def run_monkeypatched_install_sssp(run_cli_command, get_pseudo_potential_data, monkeypatch, tmp_path):
+def run_monkeypatched_install_sssp(run_cli_command, filepath_pseudos, monkeypatch, tmp_path):
     """Fixture to monkeypatch the ``aiida_pseudo.cli.install.download_sssp`` method and call the install cmd."""
 
     def download_sssp(
@@ -36,13 +84,10 @@ def download_sssp(
         import shutil
 
         element = 'Ar'
-        pseudo = get_pseudo_potential_data(element)
-        filepath = tmp_path / pseudo.filename
-
-        with pseudo.open(mode='rb') as handle:
-            md5 = hashlib.md5(handle.read()).hexdigest()
-            handle.seek(0)
-            filepath.write_bytes(handle.read())
+        entry_point = 'upf'
+        filepath_pseudo = filepath_pseudos(entry_point) / f'{element}.{entry_point}'
+        (tmp_path / filepath_pseudo.name).write_bytes(filepath_pseudo.read_bytes())
+        md5 = hashlib.md5(filepath_pseudo.read_bytes()).hexdigest()
 
         filename_archive = shutil.make_archive('temparchive', 'gztar', root_dir=tmp_path, base_dir='.')
         shutil.move(pathlib.Path.cwd() / filename_archive, filepath_archive)
@@ -60,7 +105,7 @@ def _run_monkeypatched_install_sssp(options=None, raises=None):
 
 
 @pytest.fixture
-def run_monkeypatched_install_pseudo_dojo(run_cli_command, get_pseudo_potential_data, monkeypatch, tmp_path):
+def run_monkeypatched_install_pseudo_dojo(run_cli_command, filepath_pseudos, monkeypatch, tmp_path):
     """Fixture to monkeypatch the ``aiida_pseudo.cli.install.download_pseudo_dojo`` method and call the install cmd."""
 
     def download_pseudo_dojo(
@@ -81,13 +126,10 @@ def download_pseudo_dojo(
         import shutil
 
         element = 'Ar'
-        pseudo = get_pseudo_potential_data(element, entry_point='jthxml')
-        filepath = tmp_path / pseudo.filename
-
-        with pseudo.open(mode='rb') as handle:
-            md5 = hashlib.md5(handle.read()).hexdigest()
-            handle.seek(0)
-            filepath.write_bytes(handle.read())
+        entry_point = 'jthxml'
+        filepath_pseudo = filepath_pseudos(entry_point) / f'{element}.{entry_point}'
+        (tmp_path / filepath_pseudo.name).write_bytes(filepath_pseudo.read_bytes())
+        md5 = hashlib.md5(filepath_pseudo.read_bytes()).hexdigest()
 
         filename_archive = shutil.make_archive('temparchive', 'gztar', root_dir=tmp_path, base_dir='.')
         shutil.move(pathlib.Path.cwd() / filename_archive, filepath_archive)
@@ -272,9 +314,19 @@ def test_install_pseudo_dojo_monkeypatched(run_monkeypatched_install_pseudo_dojo
 
 @pytest.mark.usefixtures('clear_db', 'chdir_tmp_path')
 def test_install_sssp_download_only(run_monkeypatched_install_sssp):
-    """Test the ``aiida-pseudo install sssp`` command with the ``--download-only`` option."""
-    options = ['--download-only']
-    result = run_monkeypatched_install_sssp(options=options)
+    """Test the ``aiida-pseudo install sssp`` command with the ``--download-only`` option.
+
+    The command should be callable with the ``--download-only`` option even if no profiles are defined for the current
+    AiiDA instance. To test this, the ``empty_config`` context manager temporarily unloads the profile that is loaded
+    for the test suite and replaces the config with an empty one. To verify that the ``empty_config`` context does its
+    job the command is first called without the ``--download-only`` option which should then raise. Then the command
+    is called again, this time with the option.
+    """
+    with empty_config():
+        result = run_monkeypatched_install_sssp(raises=True)
+
+    with empty_config():
+        result = run_monkeypatched_install_sssp(options=['--download-only'])
 
     assert SsspFamily.collection.count() == 0
     assert 'Success: Pseudopotential archive written to:' in result.output
@@ -321,9 +373,19 @@ def test_install_sssp_from_download(run_monkeypatched_install_sssp, configuratio
 
 @pytest.mark.usefixtures('clear_db', 'chdir_tmp_path')
 def test_install_pseudo_dojo_download_only(run_monkeypatched_install_pseudo_dojo):
-    """Test the ``aiida-pseudo install pseudo-dojo`` command with the ``--download-only`` option."""
-    options = ['--download-only']
-    result = run_monkeypatched_install_pseudo_dojo(options=options)
+    """Test the ``aiida-pseudo install pseudo-dojo`` command with the ``--download-only`` option.
+
+    The command should be callable with the ``--download-only`` option even if no profiles are defined for the current
+    AiiDA instance. To test this, the ``empty_config`` context manager temporarily unloads the profile that is loaded
+    for the test suite and replaces the config with an empty one. To verify that the ``empty_config`` context does its
+    job the command is first called without the ``--download-only`` option which should then raise. Then the command
+    is called again, this time with the option.
+    """
+    with empty_config():
+        result = run_monkeypatched_install_pseudo_dojo(raises=True)
+
+    with empty_config():
+        result = run_monkeypatched_install_pseudo_dojo(options=['--download-only'])
 
     assert PseudoDojoFamily.collection.count() == 0
     assert 'Success: Pseudopotential archive written to:' in result.output