CI test for containerized code

test docker run

Author: unkcpz

.github/config/add-docker.yaml

@@ -0,0 +1,12 @@
+---
+label: add-docker
+description: add docker
+default_calc_job_plugin: core.arithmetic.add
+on_computer: true
+computer: localhost
+filepath_executable: /bin/bash
+image: ubuntu
+engine_command: docker run -v $PWD:/workdir:rw -w /workdir {image} sh -c
+escape_exec_line: true
+prepend_text: ' '
+append_text: ' '

.github/config/localhost.yaml

@@ -6,6 +6,7 @@ transport: core.local
 scheduler: core.direct
 shebang: '#!/usr/bin/env bash'
 work_dir: PLACEHOLDER_WORK_DIR
+use_double_quotes: true
 mpirun_command: ' '
 mpiprocs_per_machine: 1
 prepend_text: ' '

.github/system_tests/test_containerized_code.py

@@ -0,0 +1,26 @@
+import os
+from aiida import orm
+from aiida.engine import run_get_node
+from aiida.plugins import CalculationFactory
+
+ArithmeticAddCalculation = CalculationFactory('core.arithmetic.add') 
+
+inputs = {
+    'code': orm.load_code('add-docker@localhost'),
+    'x': orm.Int(4),
+    'y': orm.Int(6),
+    'metadata': {
+        'options': {
+            'resources': {
+                'num_machines': 1,
+                'num_mpiprocs_per_machine': 1
+            }
+        }
+    }
+}
+
+res, node = run_get_node(ArithmeticAddCalculation, **inputs)
+assert 'sum' in res
+assert 'remote_folder' in res
+assert 'retrieved' in res
+assert res['sum'].value == 10

.github/workflows/nightly.yml

@@ -1,6 +1,7 @@
 name: nightly
 
 on:
+    workflow_dispatch:  # To manually trigger nightly
     schedule:
     -   cron: '0 0 * * *'  # Run every day at midnight
     pull_request:

.github/workflows/setup.sh

@@ -23,6 +23,7 @@ verdi computer configure core.local localhost --config "${CONFIG}/localhost-conf
 verdi computer test localhost
 verdi code create core.code.installed --non-interactive --config "${CONFIG}/doubler.yaml"
 verdi code create core.code.installed --non-interactive --config "${CONFIG}/add.yaml"
+verdi code create core.code.installed.containerized --non-interactive --config "${CONFIG}/add-docker.yaml"
 
 # set up slurm-ssh computer
 verdi computer setup --non-interactive --config "${CONFIG}/slurm-ssh.yaml"

.github/workflows/tests_nightly.sh

@@ -9,6 +9,8 @@ export PYTHONPATH="${PYTHONPATH}:${SYSTEM_TESTS}:${MODULE_POLISH}"
 
 verdi daemon start 4
 verdi -p test_aiida run ${SYSTEM_TESTS}/test_daemon.py
+docker version | echo
+verdi -p test_aiida run ${SYSTEM_TESTS}/test_containerized_code.py
 bash ${SYSTEM_TESTS}/test_polish_workchains.sh
 verdi daemon stop
 

tests/cmdline/commands/test_code.py

@@ -10,6 +10,7 @@
 # pylint: disable=unused-argument,redefined-outer-name
 """Tests for the 'verdi code' command."""
 import io
+from ipaddress import ip_address
 import os
 import pathlib
 import tempfile
@@ -424,7 +425,7 @@ def command_options(request, aiida_localhost, tmp_path):
     if 'containerized' in request.param:
         engine_command = 'docker run -it -v $PWD:/workdir:rw -w /workdir {image} sh -c'
         image = 'ubuntu'
-        options.extend(['--engine-command', engine_command, '--image', image, '--escape-exec-line', True])
+        options.extend(['--engine-command', engine_command, '--image', image, '--escape-exec-line'])
 
     return options, request.param
 

tests/engine/processes/calcjobs/test_calc_job.py

@@ -259,7 +259,7 @@ def test_containerized_installed_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()
+    content = (pathlib.Path(folder_name) / submit_script_filename).read_bytes().decode('utf-8')
 
     file_regression.check(content, extension='.sh')
 
@@ -300,7 +300,7 @@ def test_containerized_portable_code(file_regression, tmp_path, aiida_localhost)
         assert filename in uploaded_files
 
     submit_script_filename = node.get_option('submit_script_filename')
-    content = (pathlib.Path(folder_name) / submit_script_filename).read_bytes()
+    content = (pathlib.Path(folder_name) / submit_script_filename).read_bytes().decode('utf-8')
 
     file_regression.check(content, extension='.sh')