CLI: Add the subcommand verdi computer export

docs/source/reference/command_line.rst

@@ -100,11 +100,12 @@ Below is a list with all available subcommands.
       --help  Show this message and exit.
 
     Commands:
-      configure  Configure the Authinfo details for a computer (and user).
+      configure  Configure the transport for a computer and user.
       delete     Delete a computer.
       disable    Disable the computer for the given user.
       duplicate  Duplicate a computer allowing to change some parameters.
       enable     Enable the computer for the given user.
+      export     Export the setup or configuration of a computer.
       list       List all available computers.
       relabel    Relabel a computer.
       setup      Create a new computer.

src/aiida/cmdline/commands/cmd_code.py

@@ -241,6 +241,7 @@ def show(code):
     is_flag=True,
     default=True,
     help='Sort the keys of the output YAML.',
+    show_default=True,
 )
 @with_dbenv()
 def export(code, output_file, sort):

src/aiida/cmdline/commands/cmd_computer.py

@@ -8,6 +8,8 @@
 ###########################################################################
 """`verdi computer` command."""
 
+import pathlib
+import traceback
 from copy import deepcopy
 from functools import partial
 from math import isclose
@@ -673,7 +675,7 @@ def get_command(self, ctx, name):
 
 @verdi_computer.group('configure', cls=LazyConfigureGroup)
 def computer_configure():
-    """Configure the Authinfo details for a computer (and user)."""
+    """Configure the transport for a computer and user."""
 
 
 @computer_configure.command('show')
@@ -730,3 +732,92 @@ def computer_config_show(computer, user, defaults, as_option_string):
             else:
                 table.append((f'* {name}', '-'))
         echo_tabulate(table, tablefmt='plain')
+
+
+@verdi_computer.group('export')
+def computer_export():
+    """Export the setup or configuration of a computer."""
+
+
+@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,
+)
+@with_dbenv()
+def computer_export_setup(computer, output_file, sort):
+    """Export computer setup to a YAML file."""
+    import yaml
+
+    computer_setup = {
+        'label': computer.label,
+        'hostname': computer.hostname,
+        'description': computer.description,
+        'transport': computer.transport_type,
+        'scheduler': computer.scheduler_type,
+        'shebang': computer.get_shebang(),
+        'work_dir': computer.get_workdir(),
+        'mpirun_command': ' '.join(computer.get_mpirun_command()),
+        'mpiprocs_per_machine': computer.get_default_mpiprocs_per_machine(),
+        'default_memory_per_machine': computer.get_default_memory_per_machine(),
+        'use_double_quotes': computer.get_use_double_quotes(),
+        'prepend_text': computer.get_prepend_text(),
+        'append_text': computer.get_append_text(),
+    }
+    try:
+        output_file.write_text(yaml.dump(computer_setup, sort_keys=sort), 'utf-8')
+    except Exception as e:
+        error_traceback = traceback.format_exc()
+        echo.CMDLINE_LOGGER.debug(error_traceback)
+        echo.echo_critical(
+            f'Unexpected error while exporting setup for Computer<{computer.pk}> {computer.label}:\n ({e!s}).'
+        )
+    else:
+        echo.echo_success(f"Computer<{computer.pk}> {computer.label} setup exported to file '{output_file}'.")
+
+
+@computer_export.command('config')
+@arguments.COMPUTER()
+@arguments.OUTPUT_FILE(type=click.Path(exists=False, path_type=pathlib.Path))
+@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,
+)
+@with_dbenv()
+def computer_export_config(computer, output_file, user, sort):
+    """Export computer transport configuration for a user to a YAML file."""
+    import yaml
+
+    if not computer.is_configured:
+        echo.echo_critical(
+            f'Computer<{computer.pk}> {computer.label} configuration cannot be exported,'
+            ' because computer has not been configured yet.'
+        )
+    try:
+        computer_configuration = computer.get_configuration(user)
+        output_file.write_text(yaml.dump(computer_configuration, sort_keys=sort), 'utf-8')
+    except Exception as e:
+        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}.'
+            )
+        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}.'
+            )
+    else:
+        echo.echo_success(f"Computer<{computer.pk}> {computer.label} configuration exported to file '{output_file}'.")

tests/cmdline/commands/test_computer.py

@@ -14,17 +14,21 @@
 from collections import OrderedDict
 
 import pytest
+import yaml
 from aiida import orm
 from aiida.cmdline.commands.cmd_computer import (
     computer_configure,
     computer_delete,
     computer_duplicate,
+    computer_export_config,
+    computer_export_setup,
     computer_list,
     computer_relabel,
     computer_setup,
     computer_show,
     computer_test,
 )
+from aiida.cmdline.utils.echo import ExitCode
 
 
 def generate_setup_options_dict(replace_args=None, non_interactive=True):
@@ -511,6 +515,70 @@ def test_show(self):
         assert '--username=' in result.output
         assert result_cur.output == result.output
 
+    @pytest.mark.parametrize('sort', ['--sort', '--no-sort'])
+    def test_computer_export_setup(self, tmp_path, sort):
+        """Test if 'verdi computer export setup' command works"""
+        self.comp_builder.label = 'test_computer_export_setup' + sort
+        self.comp_builder.transport = 'core.ssh'
+        comp = self.comp_builder.new()
+        comp.store()
+
+        exported_setup_filename = tmp_path / 'computer-setup.yml'
+        result = self.cli_runner(computer_export_setup, [sort, comp.label, exported_setup_filename])
+        assert result.exit_code == 0, 'Command should have run successfull.'
+        assert str(exported_setup_filename) in result.output, 'Filename should be in terminal output but was not found.'
+        assert exported_setup_filename.exists(), f"'{exported_setup_filename}' was not created during export."
+        # verifying correctness by comparing internal and loaded yml object
+        configure_setup_data = yaml.safe_load(exported_setup_filename.read_text())
+        assert configure_setup_data == self.comp_builder.get_computer_spec(
+            comp
+        ), 'Internal computer configuration does not agree with exported one.'
+
+        # we create a directory so we raise an error when exporting with the same name
+        # to test the except part of the function
+        already_existing_filename = tmp_path / 'tmp_dir'
+        already_existing_filename.mkdir()
+        result = self.cli_runner(computer_export_setup, [sort, comp.label, already_existing_filename], raises=True)
+        assert result.exit_code == ExitCode.CRITICAL
+
+    @pytest.mark.parametrize('sort', ['--sort', '--no-sort'])
+    def test_computer_export_config(self, tmp_path, sort):
+        """Test if 'verdi computer export config' command works"""
+        self.comp_builder.label = 'test_computer_export_config' + sort
+        self.comp_builder.transport = 'core.ssh'
+        comp = self.comp_builder.new()
+        comp.store()
+
+        exported_config_filename = tmp_path / 'computer-configure.yml'
+        # We have not configured the computer yet so it should exit with an critical error
+        result = self.cli_runner(computer_export_config, [comp.label, exported_config_filename], raises=True)
+        assert result.exit_code == ExitCode.CRITICAL
+
+        comp.configure(safe_interval=0.0)
+        result = self.cli_runner(computer_export_config, [comp.label, exported_config_filename])
+        assert 'Success' in result.output, 'Command should have run successfull.'
+        assert (
+            str(exported_config_filename) in result.output
+        ), 'Filename should be in terminal output but was not found.'
+        assert exported_config_filename.exists(), f"'{exported_config_filename}' was not created during export."
+        # verifying correctness by comparing internal and loaded yml object
+        configure_config_data = yaml.safe_load(exported_config_filename.read_text())
+        assert (
+            configure_config_data == comp.get_configuration()
+        ), 'Internal computer configuration does not agree with exported one.'
+
+        # we create a directory so we raise an error when exporting with the same name
+        # to test the except part of the function
+        already_existing_filename = tmp_path / 'tmp_dir'
+        already_existing_filename.mkdir()
+        result = self.cli_runner(computer_export_config, [comp.label, already_existing_filename], raises=True)
+        assert result.exit_code == ExitCode.CRITICAL
+
+        result = self.cli_runner(
+            computer_export_config, ['--user', self.user.email, comp.label, already_existing_filename], raises=True
+        )
+        assert result.exit_code == ExitCode.CRITICAL
+
 
 class TestVerdiComputerCommands:
     """Testing verdi computer commands.