8 add cli for create archive functionality

pyproject.toml

@@ -41,6 +41,9 @@ dev = [
     "structlog",
 ]
 
+[project.scripts]
+nomad-polymerization = "nomad_polymerization_reactions.cli:cli"
+
 [tool.ruff]
 # Exclude a variety of commonly ignored directories.
 exclude = [

src/nomad_polymerization_reactions/cli.py

@@ -0,0 +1,31 @@
+import click
+
+from nomad_polymerization_reactions.utils import generate_archive_from_json
+
+
+@click.group(
+    help="""
+    This is the entry point to nomad-polymerization-reactions's command line interface
+    CLI. This CLI provides a set of commands to interact with the utility functions
+    of the package.
+    """,
+)
+def cli():
+    pass
+
+
+@cli.command(
+    help='Create an archive from a JSON file containing polymerization reaction data.',
+    name='create-archive',
+)
+@click.argument(
+    'JSON_FILE_PATH',
+    required=True,
+    type=click.Path(exists=True),
+)
+def _create_archive(json_file_path):
+    try:
+        generate_archive_from_json(json_file_path)
+        click.echo('Archive created successfully.')
+    except Exception as e:
+        click.echo(f'Archive creation failed. Error: {e}')

tests/test_cli.py

@@ -0,0 +1,32 @@
+import os
+
+from click.testing import CliRunner
+from nomad_polymerization_reactions.cli import cli
+
+
+def invoke_cli(*args, **kwargs):
+    return CliRunner().invoke(*args, **kwargs)
+
+
+def test_cli_help():
+    result = invoke_cli(cli, ['--help'])
+    assert result.exit_code == 0
+    assert 'Usage' in result.output
+    assert 'This is the entry point to nomad-polymerization-reactions' in result.output
+
+
+def test_create_archive_help():
+    result = invoke_cli(cli, ['create-archive', '--help'])
+    assert result.exit_code == 0
+    assert 'Usage' in result.output
+    assert 'Create an archive from a JSON file' in result.output
+
+
+def test_create_archive_success():
+    result = invoke_cli(
+        cli,
+        ['create-archive', 'tests/data/processed_reactions/paper_0_reaction_1.json'],
+    )
+    assert result.exit_code == 0
+    assert 'Archive created successfully.' in result.output
+    os.remove('paper_0_reaction_1.archive.yaml')