👌 CLI: Computer/Code export output_file optional

src/aiida/cmdline/commands/cmd_code.py

@@ -8,6 +8,7 @@
 ###########################################################################
 """`verdi code` command."""
 
+import pathlib
 from collections import defaultdict
 from functools import partial
 
@@ -18,6 +19,7 @@
 from aiida.cmdline.params import arguments, options, types
 from aiida.cmdline.params.options.commands import code as options_code
 from aiida.cmdline.utils import echo, echo_tabulate
+from aiida.cmdline.utils.common import generate_validate_output_file
 from aiida.cmdline.utils.decorators import with_dbenv
 from aiida.common import exceptions
 
@@ -234,34 +236,35 @@ def show(code):
 
 @verdi_code.command()
 @arguments.CODE()
-@arguments.OUTPUT_FILE(type=click.Path(exists=False))
-@click.option(
-    '--sort/--no-sort',
-    is_flag=True,
-    default=True,
-    help='Sort the keys of the output YAML.',
-    show_default=True,
-)
+@arguments.OUTPUT_FILE(type=click.Path(exists=False, path_type=pathlib.Path), required=False)
+@options.OVERWRITE()
+@options.SORT()
 @with_dbenv()
-def export(code, output_file, sort):
+def export(code, output_file, overwrite, sort):
     """Export code to a yaml file."""
+
     import yaml
 
     code_data = {}
 
     for key in code.Model.model_fields.keys():
-        if key == 'computer':
-            value = getattr(code, key).label
-        else:
-            value = getattr(code, key)
+        value = getattr(code, key).label if key == 'computer' else getattr(code, key)
 
         # If the attribute is not set, for example ``with_mpi`` do not export it, because the YAML won't be valid for
         # use in ``verdi code create`` since ``None`` is not a valid value on the CLI.
         if value is not None:
             code_data[key] = str(value)
 
-    with open(output_file, 'w', encoding='utf-8') as yfhandle:
-        yaml.dump(code_data, yfhandle, sort_keys=sort)
+    try:
+        output_file = generate_validate_output_file(
+            output_file=output_file, entity_label=code.label, overwrite=overwrite, appendix=f'@{code_data["computer"]}'
+        )
+    except (FileExistsError, IsADirectoryError) as exception:
+        raise click.BadParameter(str(exception), param_hint='OUTPUT_FILE') from exception
+
+    output_file.write_text(yaml.dump(code_data, sort_keys=sort))
+
+    echo.echo_success(f'Code<{code.pk}> {code.label} exported to file `{output_file}`.')
 
 
 @verdi_code.command()

src/aiida/cmdline/commands/cmd_computer.py

@@ -20,6 +20,7 @@
 from aiida.cmdline.params import arguments, options
 from aiida.cmdline.params.options.commands import computer as options_computer
 from aiida.cmdline.utils import echo, echo_tabulate
+from aiida.cmdline.utils.common import generate_validate_output_file
 from aiida.cmdline.utils.decorators import with_dbenv
 from aiida.common.exceptions import EntryPointError, ValidationError
 from aiida.plugins.entry_point import get_entry_point_names
@@ -741,16 +742,11 @@ def computer_export():
 
 @computer_export.command('setup')
 @arguments.COMPUTER()
-@arguments.OUTPUT_FILE(type=click.Path(exists=False, path_type=pathlib.Path))
-@click.option(
-    '--sort/--no-sort',
-    is_flag=True,
-    default=True,
-    help='Sort the keys of the output YAML.',
-    show_default=True,
-)
+@arguments.OUTPUT_FILE(type=click.Path(exists=False, path_type=pathlib.Path), required=False)
+@options.OVERWRITE()
+@options.SORT()
 @with_dbenv()
-def computer_export_setup(computer, output_file, sort):
+def computer_export_setup(computer, output_file, overwrite, sort):
     """Export computer setup to a YAML file."""
     import yaml
 
@@ -769,6 +765,14 @@ def computer_export_setup(computer, output_file, sort):
         'prepend_text': computer.get_prepend_text(),
         'append_text': computer.get_append_text(),
     }
+
+    try:
+        output_file = generate_validate_output_file(
+            output_file=output_file, entity_label=computer.label, overwrite=overwrite, appendix='-setup'
+        )
+    except (FileExistsError, IsADirectoryError) as exception:
+        raise click.BadParameter(str(exception), param_hint='OUTPUT_FILE') from exception
+
     try:
         output_file.write_text(yaml.dump(computer_setup, sort_keys=sort), 'utf-8')
     except Exception as e:
@@ -783,19 +787,14 @@ def computer_export_setup(computer, output_file, sort):
 
 @computer_export.command('config')
 @arguments.COMPUTER()
-@arguments.OUTPUT_FILE(type=click.Path(exists=False, path_type=pathlib.Path))
+@arguments.OUTPUT_FILE(type=click.Path(exists=False, path_type=pathlib.Path), required=False)
 @options.USER(
     help='Email address of the AiiDA user from whom to export this computer (if different from default user).'
 )
-@click.option(
-    '--sort/--no-sort',
-    is_flag=True,
-    default=True,
-    help='Sort the keys of the output YAML.',
-    show_default=True,
-)
+@options.OVERWRITE()
+@options.SORT()
 @with_dbenv()
-def computer_export_config(computer, output_file, user, sort):
+def computer_export_config(computer, output_file, user, overwrite, sort):
     """Export computer transport configuration for a user to a YAML file."""
     import yaml
 
@@ -804,20 +803,29 @@ def computer_export_config(computer, output_file, user, sort):
             f'Computer<{computer.pk}> {computer.label} configuration cannot be exported,'
             ' because computer has not been configured yet.'
         )
+    else:
+        try:
+            output_file = generate_validate_output_file(
+                output_file=output_file, entity_label=computer.label, overwrite=overwrite, appendix='-config'
+            )
+        except (FileExistsError, IsADirectoryError) as exception:
+            raise click.BadParameter(str(exception), param_hint='OUTPUT_FILE') from exception
+
     try:
         computer_configuration = computer.get_configuration(user)
         output_file.write_text(yaml.dump(computer_configuration, sort_keys=sort), 'utf-8')
-    except Exception as e:
+
+    except Exception as exception:
         error_traceback = traceback.format_exc()
         echo.CMDLINE_LOGGER.debug(error_traceback)
         if user is None:
             echo.echo_critical(
-                f'Unexpected error while exporting configuration for Computer<{computer.pk}> {computer.label}: {e!s}.'
+                f'Unexpected error while exporting configuration for Computer<{computer.pk}> {computer.label}: {exception!s}.'  # noqa: E501
             )
         else:
             echo.echo_critical(
                 f'Unexpected error while exporting configuration for Computer<{computer.pk}> {computer.label}'
-                f' and User<{user.pk}> {user.email}: {e!s}.'
+                f' and User<{user.pk}> {user.email}: {exception!s}.'
             )
     else:
-        echo.echo_success(f"Computer<{computer.pk}> {computer.label} configuration exported to file '{output_file}'.")
+        echo.echo_success(f'Computer<{computer.pk}> {computer.label} configuration exported to file `{output_file}`.')

src/aiida/cmdline/params/options/__init__.py

@@ -92,6 +92,7 @@
     'REPOSITORY_PATH',
     'SCHEDULER',
     'SILENT',
+    'SORT',
     'TIMEOUT',
     'TRAJECTORY_INDEX',
     'TRANSPORT',

src/aiida/cmdline/params/options/main.py

@@ -96,6 +96,7 @@
     'REPOSITORY_PATH',
     'SCHEDULER',
     'SILENT',
+    'SORT',
     'TIMEOUT',
     'TRAJECTORY_INDEX',
     'TRANSPORT',
@@ -771,3 +772,12 @@ def set_log_level(ctx, _param, value):
     show_default=True,
     help='Overwrite file/directory if writing to disk.',
 )
+
+SORT = OverridableOption(
+    '--sort/--no-sort',
+    'sort',
+    is_flag=True,
+    default=True,
+    help='Sort the keys of the output YAML.',
+    show_default=True,
+)

src/aiida/cmdline/utils/common.py

@@ -8,10 +8,13 @@
 ###########################################################################
 """Common utility functions for command line commands."""
 
+from __future__ import annotations
+
 import logging
 import os
 import sys
 import textwrap
+from pathlib import Path
 from typing import TYPE_CHECKING
 
 from click import style
@@ -481,3 +484,22 @@ def build_entries(ports):
 
         echo.echo(tabulate(table, tablefmt='plain'))
         echo.echo(style('\nExit codes that invalidate the cache are marked in bold red.\n', italic=True))
+
+
+def generate_validate_output_file(
+    output_file: Path | None, entity_label: str, appendix: str = '', overwrite: bool = False
+):
+    """Generate default output filename for `Code`/`Computer` export and validate."""
+
+    if output_file is None:
+        output_file = Path(f'{entity_label}{appendix}.yml')
+
+    if output_file.is_dir():
+        raise IsADirectoryError(
+            f'A directory with the name `{output_file.resolve()}` already exists. Remove manually and try again.'
+        )
+
+    if output_file.is_file() and not overwrite:
+        raise FileExistsError(f'File `{output_file}` already exists, use `--overwrite` to overwrite.')
+
+    return output_file

tests/cmdline/commands/test_code.py

@@ -259,8 +259,8 @@ def test_code_duplicate_ignore(run_cli_command, aiida_code_installed, non_intera
 
 
 @pytest.mark.usefixtures('aiida_profile_clean')
-@pytest.mark.parametrize('sort', (True, False))
-def test_code_export(run_cli_command, aiida_code_installed, tmp_path, file_regression, sort):
+@pytest.mark.parametrize('sort_option', ('--sort', '--no-sort'))
+def test_code_export(run_cli_command, aiida_code_installed, tmp_path, file_regression, sort_option):
     """Test export the code setup to str."""
     prepend_text = 'module load something\n    some command'
     code = aiida_code_installed(
@@ -271,14 +271,11 @@ def test_code_export(run_cli_command, aiida_code_installed, tmp_path, file_regre
     )
     filepath = tmp_path / 'code.yml'
 
-    options = [str(code.pk), str(filepath)]
-    options.append('--sort' if sort else '--no-sort')
-
-    run_cli_command(cmd_code.export, options)
-
+    options = [str(code.pk), str(filepath), sort_option]
+    result = run_cli_command(cmd_code.export, options)
+    assert str(filepath) in result.output, 'Filename should be in terminal output but was not found.'
     # file regression check
-    with open(filepath, 'r', encoding='utf-8') as fhandle:
-        content = fhandle.read()
+    content = filepath.read_text()
     file_regression.check(content, extension='.yml')
 
     # round trip test by create code from the config file
@@ -292,6 +289,65 @@ def test_code_export(run_cli_command, aiida_code_installed, tmp_path, file_regre
     assert isinstance(new_code, InstalledCode)
 
 
+@pytest.mark.usefixtures('aiida_profile_clean')
+def test_code_export_overwrite(run_cli_command, aiida_code_installed, tmp_path):
+    prepend_text = 'module load something\n    some command'
+    code = aiida_code_installed(
+        default_calc_job_plugin='core.arithmetic.add',
+        filepath_executable='/bin/cat',
+        label='code',
+        prepend_text=prepend_text,
+    )
+    filepath = tmp_path / 'code.yml'
+
+    options = [str(code.pk), str(filepath)]
+
+    # Create directory with the same name and check that command fails
+    filepath.mkdir()
+    result = run_cli_command(cmd_code.export, options, raises=True)
+    assert f'A directory with the name `{filepath}` already exists' in result.output
+    filepath.rmdir()
+
+    # Export fails if file already exists and overwrite set to False
+    filepath.touch()
+    result = run_cli_command(cmd_code.export, options, raises=True)
+    assert f'File `{filepath}` already exists' in result.output
+
+    # Check that overwrite actually overwrites the exported Code config with the new data
+    code_echo = aiida_code_installed(
+        default_calc_job_plugin='core.arithmetic.add',
+        filepath_executable='/bin/echo',
+        # Need to set different label, therefore manually specify the same output filename
+        label='code_echo',
+        prepend_text=prepend_text,
+    )
+
+    options = [str(code_echo.pk), str(filepath), '--overwrite']
+    run_cli_command(cmd_code.export, options)
+
+    content = filepath.read_text()
+    assert '/bin/echo' in content
+
+
+@pytest.mark.usefixtures('aiida_profile_clean')
+@pytest.mark.usefixtures('chdir_tmp_path')
+def test_code_export_default_filename(run_cli_command, aiida_code_installed):
+    """Test default filename being created if no argument passed."""
+
+    prepend_text = 'module load something\n    some command'
+    code = aiida_code_installed(
+        default_calc_job_plugin='core.arithmetic.add',
+        filepath_executable='/bin/cat',
+        label='code',
+        prepend_text=prepend_text,
+    )
+
+    options = [str(code.pk)]
+    run_cli_command(cmd_code.export, options)
+
+    assert pathlib.Path('[email protected]').is_file()
+
+
 @pytest.mark.parametrize('non_interactive_editor', ('vim -cwq',), indirect=True)
 def test_from_config_local_file(non_interactive_editor, run_cli_command, aiida_localhost):
     """Test setting up a code from a config file on disk."""