Add explicit test for CalcJob submission script using Docker

Realized also that the `Computer` should define
`use_double_quotes=False` which is now added to the docs.

docs/source/topics/data_types.rst

@@ -609,14 +609,16 @@ The ``ContainerizedCode`` is compatible with a variety of containerization techn
 
     .. tab-item:: Docker
 
-        To use `Docker <https://www.docker.com/>`_ ``aiida-core==2.2.0`` or higher is required in order to be able to set ``wrap_cmdline_params = True``.
+        To use `Docker <https://www.docker.com/>`_ ``aiida-core==2.3.0`` or higher is required in order to be able to set ``wrap_cmdline_params = True``.
         When setting up a code for a Docker container, use the following ``engine_command`` when setting up the code:
 
         .. code-block:: console
 
             docker run -i -v $PWD:/workdir:rw -w /workdir {image_name} sh -c
 
         .. note:: Currently running with MPI is not yet supported, as it needs to be called inside of the container which is currently not possible.
+            The associated computer should also be configured to have the setting ``use_double_quotes = False``.
+            This can be set from the Python API using ``load_computer('idenfitier').set_use_double_quotes(False)``.
 
         The following configuration provides an example to setup Quantum ESPRESSO's ``pw.x`` to be run by Docker on the local host
 

tests/engine/processes/calcjobs/test_calc_job.py

@@ -269,7 +269,44 @@ def test_containerized_code(file_regression, aiida_localhost):
     _, node = launch.run_get_node(DummyCalcJob, **inputs)
     folder_name = node.dry_run_info['folder']
     submit_script_filename = node.get_option('submit_script_filename')
-    content = (pathlib.Path(folder_name) / submit_script_filename).read_bytes().decode('utf-8')
+    content = (pathlib.Path(folder_name) / submit_script_filename).read_text()
+
+    file_regression.check(content, extension='.sh')
+
+
+@pytest.mark.requires_rmq
+@pytest.mark.usefixtures('chdir_tmp_path')
+def test_containerized_code_wrap_cmdline_params(file_regression, aiida_localhost):
+    """Test :class:`~aiida.orm.nodes.data.code.containerized.ContainerizedCode` with ``wrap_cmdline_params = True``."""
+    aiida_localhost.set_use_double_quotes(False)
+    engine_command = """docker run -i -v $PWD:/workdir:rw -w /workdir {image_name} sh -c"""
+    containerized_code = orm.ContainerizedCode(
+        default_calc_job_plugin='core.arithmetic.add',
+        filepath_executable='/bin/bash',
+        engine_command=engine_command,
+        image_name='ubuntu',
+        computer=aiida_localhost,
+        wrap_cmdline_params=True,
+    ).store()
+
+    inputs = {
+        'code': containerized_code,
+        'metadata': {
+            'dry_run': True,
+            'options': {
+                'resources': {
+                    'num_machines': 1,
+                    'num_mpiprocs_per_machine': 1
+                },
+                'withmpi': False,
+            }
+        }
+    }
+
+    _, node = launch.run_get_node(DummyCalcJob, **inputs)
+    folder_name = node.dry_run_info['folder']
+    submit_script_filename = node.get_option('submit_script_filename')
+    content = (pathlib.Path(folder_name) / submit_script_filename).read_text()
 
     file_regression.check(content, extension='.sh')
 
@@ -305,7 +342,7 @@ def test_containerized_code_withmpi_true(file_regression, aiida_localhost):
     _, node = launch.run_get_node(DummyCalcJob, **inputs)
     folder_name = node.dry_run_info['folder']
     submit_script_filename = node.get_option('submit_script_filename')
-    content = (pathlib.Path(folder_name) / submit_script_filename).read_bytes().decode('utf-8')
+    content = (pathlib.Path(folder_name) / submit_script_filename).read_text()
 
     file_regression.check(content, extension='.sh')
 
@@ -379,9 +416,9 @@ def test_portable_code(tmp_path, aiida_localhost):
     for filename in code.base.repository.list_object_names():
         assert filename in uploaded_files
 
-    content = (pathlib.Path(folder_name) / code.filepath_executable).read_bytes().decode('utf-8')
-    subcontent = (pathlib.Path(folder_name) / 'sub' / 'dummy').read_bytes().decode('utf-8')
-    subsubcontent = (pathlib.Path(folder_name) / 'sub' / 'sub' / 'sub-dummy').read_bytes().decode('utf-8')
+    content = (pathlib.Path(folder_name) / code.filepath_executable).read_text()
+    subcontent = (pathlib.Path(folder_name) / 'sub' / 'dummy').read_text()
+    subsubcontent = (pathlib.Path(folder_name) / 'sub' / 'sub' / 'sub-dummy').read_text()
 
     assert content == 'bash implementation'
     assert subcontent == 'dummy'

tests/engine/processes/calcjobs/test_calc_job/test_containerized_code_wrap_cmdline_params.sh

@@ -0,0 +1,6 @@
+#!/bin/bash
+exec > _scheduler-stdout.txt
+exec 2> _scheduler-stderr.txt
+
+
+'docker' 'run' '-i' '-v' '$PWD:/workdir:rw' '-w' '/workdir' 'ubuntu' 'sh' '-c' "'/bin/bash' '--version' '-c' < 'aiida.in' > 'aiida.out' 2> 'aiida.err'"