Fixes restart tests for parallel execution

Modifies restart tests to generate unique project names when running in parallel using pytest-xdist. This avoids collisions during cleanup of project directories.

Updates restart tests to use ARC_TESTING_PATH

Modifies restart tests to utilize the ARC_TESTING_PATH
constant for specifying test directories. This change ensures
consistency and simplifies path management within the testing
framework.

Author: calvinp0

functional/restart_test.py

@@ -12,10 +12,18 @@
 
 from arc.molecule.molecule import Molecule
 
-from arc.common import ARC_PATH, read_yaml_file
+from arc.common import ARC_PATH, ARC_TESTING_PATH, read_yaml_file
 from arc.main import ARC
 
 
+def _project_name(base: str) -> str:
+    """Return a per-xdist-worker project name to avoid parallel cleanup collisions."""
+    worker_id = os.environ.get('PYTEST_XDIST_WORKER')
+    if worker_id:
+        return f'{base}_{worker_id}'
+    return base
+
+
 class TestRestart(unittest.TestCase):
     """
     Contains unit tests for restarting ARC.
@@ -34,9 +42,9 @@ def test_restart_thermo(self):
         Test restarting ARC through the ARC class in main.py via the input_dict argument of the API
         Rather than through ARC.py. Check that all files are in place and the log file content.
         """
-        restart_dir = os.path.join(ARC_PATH, 'arc', 'testing', 'restart', '1_restart_thermo')
+        restart_dir = os.path.join(ARC_TESTING_PATH, 'restart', '1_restart_thermo')
         restart_path = os.path.join(restart_dir, 'restart.yml')
-        project = 'arc_project_for_testing_delete_after_usage_restart_thermo'
+        project = _project_name('arc_project_for_testing_delete_after_usage_restart_thermo')
         project_directory = os.path.join(ARC_PATH, 'Projects', project)
         os.makedirs(os.path.dirname(project_directory), exist_ok=True)
         shutil.copytree(os.path.join(restart_dir, 'calcs'), os.path.join(project_directory, 'calcs', 'Species'), dirs_exist_ok=True)
@@ -55,7 +63,7 @@ def test_restart_thermo(self):
                     break
         self.assertTrue(thermo_dft_ccsdtf12_bac)
 
-        with open(os.path.join(project_directory, 'arc_project_for_testing_delete_after_usage_restart_thermo.info'), 'r') as f:
+        with open(os.path.join(project_directory, f'{project}.info'), 'r') as f:
             sts, n2h3, oet, lot, ap = False, False, False, False, False
             for line in f.readlines():
                 if 'Considered the following species and TSs:' in line:
@@ -66,7 +74,7 @@ def test_restart_thermo(self):
                     oet = True
                 elif 'Levels of theory used:' in line:
                     lot = True
-                elif 'ARC project arc_project_for_testing_delete_after_usage_restart_thermo' in line:
+                elif f'ARC project {project}' in line:
                     ap = True
         self.assertTrue(sts)
         self.assertTrue(n2h3)
@@ -131,9 +139,9 @@ def test_restart_thermo(self):
 
     def test_restart_rate_1(self):
         """Test restarting ARC and attaining a reaction rate coefficient"""
-        restart_dir = os.path.join(ARC_PATH, 'arc', 'testing', 'restart', '2_restart_rate')
+        restart_dir = os.path.join(ARC_TESTING_PATH, 'restart', '2_restart_rate')
         restart_path = os.path.join(restart_dir, 'restart.yml')
-        project = 'arc_project_for_testing_delete_after_usage_restart_rate_1'
+        project = _project_name('arc_project_for_testing_delete_after_usage_restart_rate_1')
         project_directory = os.path.join(ARC_PATH, 'Projects', project)
         os.makedirs(os.path.dirname(project_directory), exist_ok=True)
         shutil.copytree(os.path.join(restart_dir, 'calcs'), os.path.join(project_directory, 'calcs'), dirs_exist_ok=True)
@@ -154,9 +162,9 @@ def test_restart_rate_1(self):
 
     def test_restart_rate_2(self):
         """Test restarting ARC and attaining a reaction rate coefficient"""
-        project = 'arc_project_for_testing_delete_after_usage_restart_rate_2'
+        project = _project_name('arc_project_for_testing_delete_after_usage_restart_rate_2')
         project_directory = os.path.join(ARC_PATH, 'Projects', project)
-        base_path = os.path.join(ARC_PATH, 'arc', 'testing', 'restart', '5_TS1')
+        base_path = os.path.join(ARC_TESTING_PATH, 'restart', '5_TS1')
         restart_path = os.path.join(base_path, 'restart.yml')
         input_dict = read_yaml_file(path=restart_path, project_directory=project_directory)
         input_dict['output']['TS0']['paths']['freq'] = os.path.join(ARC_PATH, input_dict['output']['TS0']['paths']['freq'])
@@ -181,9 +189,9 @@ def test_restart_rate_2(self):
 
     def test_restart_bde (self):
         """Test restarting ARC and attaining a BDE for anilino_radical."""
-        restart_dir   = os.path.join(ARC_PATH, 'arc', 'testing', 'restart', '3_restart_bde')
+        restart_dir   = os.path.join(ARC_TESTING_PATH, 'restart', '3_restart_bde')
         restart_path  = os.path.join(restart_dir, 'restart.yml')
-        project = 'test_restart_bde'
+        project = _project_name('test_restart_bde')
         project_directory = os.path.join(ARC_PATH, 'Projects', project)
         os.makedirs(os.path.dirname(project_directory), exist_ok=True)
         shutil.copytree(os.path.join(restart_dir, 'calcs'), os.path.join(project_directory, 'calcs'), dirs_exist_ok=True)
@@ -192,15 +200,15 @@ def test_restart_bde (self):
         arc1 = ARC(**input_dict)
         arc1.execute()
 
-        report_path = os.path.join(ARC_PATH, 'Projects', 'test_restart_bde', 'output', 'BDE_report.txt')
+        report_path = os.path.join(ARC_PATH, 'Projects', project, 'output', 'BDE_report.txt')
         with open(report_path, 'r') as f:
             lines = f.readlines()
         self.assertIn(' BDE report for anilino_radical:\n', lines)
         self.assertIn(' (1, 9)            N - H           353.92\n', lines)
 
     def test_globalize_paths(self):
         """Test modifying a YAML file's contents to correct absolute file paths"""
-        project_directory = os.path.join(ARC_PATH, 'arc', 'testing', 'restart', '4_globalized_paths')
+        project_directory = os.path.join(ARC_TESTING_PATH, 'restart', '4_globalized_paths')
         restart_path = os.path.join(project_directory, 'restart_paths.yml')
         input_dict = read_yaml_file(path=restart_path, project_directory=project_directory)
         input_dict['project_directory'] = project_directory
@@ -218,25 +226,25 @@ def tearDownClass(cls):
         A function that is run ONCE after all unit tests in this class.
         Delete all project directories created during these unit tests
         """
-        projects = ['arc_project_for_testing_delete_after_usage_restart_thermo',
-                    'arc_project_for_testing_delete_after_usage_restart_rate_1',
-                    'arc_project_for_testing_delete_after_usage_restart_rate_2',
-                    'test_restart_bde',
+        projects = [_project_name('arc_project_for_testing_delete_after_usage_restart_thermo'),
+                    _project_name('arc_project_for_testing_delete_after_usage_restart_rate_1'),
+                    _project_name('arc_project_for_testing_delete_after_usage_restart_rate_2'),
+                    _project_name('test_restart_bde'),
                     ]
         for project in projects:
             project_directory = os.path.join(ARC_PATH, 'Projects', project)
             shutil.rmtree(project_directory, ignore_errors=True)
 
-        shutil.rmtree(os.path.join(ARC_PATH, 'arc', 'testing', 'restart', '4_globalized_paths',
+        shutil.rmtree(os.path.join(ARC_TESTING_PATH, 'restart', '4_globalized_paths',
                                    'log_and_restart_archive'), ignore_errors=True)
         for file_name in ['arc.log', 'restart_paths_globalized.yml']:
-            file_path = os.path.join(ARC_PATH, 'arc', 'testing', 'restart', '4_globalized_paths', file_name)
+            file_path = os.path.join(ARC_TESTING_PATH, 'restart', '4_globalized_paths', file_name)
             if os.path.isfile(file_path):
                 os.remove(file_path)
         file_paths = [os.path.join(ARC_PATH, 'functional', 'nul'), os.path.join(ARC_PATH, 'functional', 'run.out')]
         project_names = ['1_restart_thermo', '2_restart_rate', '3_restart_bde', '5_TS1']
         for project_name in project_names:
-            file_paths.append(os.path.join(ARC_PATH, 'arc', 'testing', 'restart', project_name, 'restart_globalized.yml'))
+            file_paths.append(os.path.join(ARC_TESTING_PATH, 'restart', project_name, 'restart_globalized.yml'))
         for file_path in file_paths:
             if os.path.isfile(file_path):
                 os.remove(file_path)