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gaussian_test: give the adapter fixtures a private project directory
arc/job/adapters/gaussian_test.py and arc/job/adapters/common_test.py both built their adapter fixtures under arc/testing/test_GaussianAdapter and both deleted that directory in tearDownClass. Under pytest-xdist the two modules run on different workers, so whichever class finished first removed the tree the other was still writing input files into, and the three tests that render an input file and read it back failed with FileNotFoundError on the input.gjf they had just written. The same collision is possible within this module alone, since the worksteal scheduler may split a class across workers and each worker runs its own setUpClass and tearDownClass. Create the project directory with tempfile.mkdtemp() in setUpClass and remove it through addClassCleanup, so every class setup owns a directory no other class or worker can name, and each removes only the directory it created. No test asserts on the directory's path; they all derive it from the adapter's local_path. Reproduced by running this module together with arc/job/adapters/common_test.py under -n 4 --dist worksteal: 8 of 8 runs failed before, 7 of 7 pass after.
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Lines changed: 32 additions & 38 deletions

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‎arc/job/adapters/gaussian_test.py‎

Lines changed: 32 additions & 38 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@
88
import math
99
import os
1010
import shutil
11+
import tempfile
1112
import unittest
1213

13-
from arc.common import ARC_TESTING_PATH
1414
from arc.job.adapters.gaussian import GaussianAdapter, get_memory_headroom_fraction
1515
from arc.level import Level
1616
from arc.settings.settings import input_filenames, output_filenames, servers, submit_filenames
@@ -28,11 +28,13 @@ def setUpClass(cls):
2828
A method that is run before all unit tests in this class.
2929
"""
3030
cls.maxDiff = None
31+
cls.project_directory = tempfile.mkdtemp(prefix='test_GaussianAdapter_')
32+
cls.addClassCleanup(shutil.rmtree, cls.project_directory, ignore_errors=True)
3133
cls.job_1 = GaussianAdapter(execution_type='incore',
3234
job_type='composite',
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level=Level(method='cbs-qb3-paraskevas'),
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project='test',
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project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
37+
project_directory=cls.project_directory,
3638
species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=3)],
3739
testing=True,
3840
args={'keyword': {'general': 'IOp(1/12=5,3/44=0)'}},
@@ -44,7 +46,7 @@ def setUpClass(cls):
4446
solvation_method='SMD',
4547
solvent='Water'),
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project='test',
47-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
49+
project_directory=cls.project_directory,
4850
species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=3),
4951
ARCSpecies(label='spc2', xyz=['O 0 0 2'], multiplicity=3)],
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testing=True,
@@ -56,7 +58,7 @@ def setUpClass(cls):
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solvation_method='SMD',
5759
solvent='Water'),
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project='test',
59-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
61+
project_directory=cls.project_directory,
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species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=3)],
6163
testing=True,
6264
)
@@ -76,7 +78,7 @@ def setUpClass(cls):
7678
level=Level(method='wb97xd',
7779
basis='def2-TZVP'),
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project='test',
79-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
81+
project_directory=cls.project_directory,
8082
species=[spc_4],
8183
rotor_index=0,
8284
testing=True,
@@ -87,7 +89,7 @@ def setUpClass(cls):
8789
level=Level(method='wb97xd',
8890
basis='def2-TZVP'),
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project='test',
90-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
92+
project_directory=cls.project_directory,
9193
species=[ARCSpecies(label='birad singlet',
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xyz=['O 0 0 1'],
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multiplicity=1,
@@ -99,7 +101,7 @@ def setUpClass(cls):
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level=Level(method='wb97xd',
100102
basis='def2-TZVP'),
101103
project='test',
102-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
104+
project_directory=cls.project_directory,
103105
species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)],
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testing=True,
105107
)
@@ -108,7 +110,7 @@ def setUpClass(cls):
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level=Level(method='wb97xd',
109111
basis='def2-TZVP'),
110112
project='test',
111-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
113+
project_directory=cls.project_directory,
112114
species=[ARCSpecies(label='IRC', xyz=['O 0 0 1'], is_ts=True, multiplicity=3)],
113115
irc_direction='reverse',
114116
testing=True,
@@ -117,7 +119,7 @@ def setUpClass(cls):
117119
job_type='composite',
118120
level=Level(method='cbs-qb3-paraskevas'),
119121
project='test',
120-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
122+
project_directory=cls.project_directory,
121123
species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=3)],
122124
testing=True,
123125
args={'keyword': {'general': 'IOp(1/12=5,3/44=0)'}},
@@ -127,7 +129,7 @@ def setUpClass(cls):
127129
level=Level(method='wb97xd',
128130
basis='def2-TZVP'),
129131
project='test',
130-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
132+
project_directory=cls.project_directory,
131133
species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)],
132134
testing=True,
133135
)
@@ -136,7 +138,7 @@ def setUpClass(cls):
136138
level=Level(method='wb97xd'),
137139
fine=True,
138140
project='test',
139-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
141+
project_directory=cls.project_directory,
140142
species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)],
141143
testing=True,
142144
args={'trsh': {'trsh': ['int=(Acc2E=14)']}},
@@ -145,7 +147,7 @@ def setUpClass(cls):
145147
job_type='opt',
146148
level=Level(method='uff'),
147149
project='test',
148-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
150+
project_directory=cls.project_directory,
149151
species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=3)],
150152
testing=True,
151153
)
@@ -156,7 +158,7 @@ def setUpClass(cls):
156158
solvation_method='SMD',
157159
solvent='Water'),
158160
project='test',
159-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
161+
project_directory=cls.project_directory,
160162
species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multi_species='mltspc1', multiplicity=3),
161163
ARCSpecies(label='spc2', xyz=['O 0 0 2'], multi_species='mltspc1', multiplicity=3),
162164
ARCSpecies(label='ethanol', xyz=["""C 1.1658210 -0.4043550 0.0000000
@@ -212,7 +214,7 @@ def setUpClass(cls):
212214
fine=True,
213215
ess_trsh_methods=ess_trsh_methods,
214216
project='test',
215-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
217+
project_directory=cls.project_directory,
216218
species=[spc_11],
217219
testing=True,
218220
args=args
@@ -234,7 +236,7 @@ def setUpClass(cls):
234236
fine=True,
235237
ess_trsh_methods=ess_trsh_methods,
236238
project='test',
237-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
239+
project_directory=cls.project_directory,
238240
species=[spc_11],
239241
testing=True,
240242
args=args
@@ -256,7 +258,7 @@ def setUpClass(cls):
256258
fine=True,
257259
ess_trsh_methods=ess_trsh_methods,
258260
project='test',
259-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
261+
project_directory=cls.project_directory,
260262
species=[spc_11],
261263
testing=True,
262264
args=args
@@ -278,7 +280,7 @@ def setUpClass(cls):
278280
fine=True,
279281
ess_trsh_methods=ess_trsh_methods,
280282
project='test',
281-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
283+
project_directory=cls.project_directory,
282284
species=[spc_11],
283285
testing=True,
284286
args=args
@@ -301,7 +303,7 @@ def setUpClass(cls):
301303
fine=True,
302304
ess_trsh_methods=ess_trsh_methods,
303305
project='test',
304-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
306+
project_directory=cls.project_directory,
305307
species=[spc_11],
306308
testing=True,
307309
args=args
@@ -323,7 +325,7 @@ def setUpClass(cls):
323325
fine=True,
324326
ess_trsh_methods=ess_trsh_methods,
325327
project='test',
326-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
328+
project_directory=cls.project_directory,
327329
species=[spc_11],
328330
testing=True,
329331
args=args
@@ -346,7 +348,7 @@ def setUpClass(cls):
346348
fine=True,
347349
ess_trsh_methods=ess_trsh_methods,
348350
project='test',
349-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
351+
project_directory=cls.project_directory,
350352
species=[spc_11],
351353
testing=True,
352354
args=args
@@ -368,7 +370,7 @@ def setUpClass(cls):
368370
fine=True,
369371
ess_trsh_methods=ess_trsh_methods,
370372
project='test',
371-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
373+
project_directory=cls.project_directory,
372374
species=[spc_11],
373375
testing=True,
374376
args=args
@@ -390,7 +392,7 @@ def setUpClass(cls):
390392
fine=True,
391393
ess_trsh_methods=ess_trsh_methods,
392394
project='test',
393-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
395+
project_directory=cls.project_directory,
394396
species=[spc_11],
395397
testing=True,
396398
args=args
@@ -412,7 +414,7 @@ def setUpClass(cls):
412414
fine=True,
413415
ess_trsh_methods=ess_trsh_methods,
414416
project='test',
415-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
417+
project_directory=cls.project_directory,
416418
species=[spc_11],
417419
testing=True,
418420
args=args
@@ -434,7 +436,7 @@ def setUpClass(cls):
434436
fine=True,
435437
ess_trsh_methods=ess_trsh_methods,
436438
project='test',
437-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
439+
project_directory=cls.project_directory,
438440
species=[spc_11],
439441
testing=True,
440442
args=args
@@ -457,7 +459,7 @@ def setUpClass(cls):
457459
fine=True,
458460
ess_trsh_methods=ess_trsh_methods,
459461
project='test',
460-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
462+
project_directory=cls.project_directory,
461463
species=[spc_11],
462464
testing=True,
463465
args=args
@@ -480,7 +482,7 @@ def setUpClass(cls):
480482
fine=True,
481483
ess_trsh_methods=ess_trsh_methods,
482484
project='test',
483-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
485+
project_directory=cls.project_directory,
484486
species=[spc_11],
485487
testing=True,
486488
args=args
@@ -504,7 +506,7 @@ def setUpClass(cls):
504506
fine=True,
505507
ess_trsh_methods=ess_trsh_methods,
506508
project='test',
507-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
509+
project_directory=cls.project_directory,
508510
species=[spc_11],
509511
testing=True,
510512
args=args
@@ -537,7 +539,7 @@ def test_set_input_file_memory_with_headroom_marker(self):
537539
job_type='opt',
538540
level=Level(method='wb97xd', basis='def2tzvp'),
539541
project='test',
540-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
542+
project_directory=self.project_directory,
541543
species=[ARCSpecies(label='spc_headroom', xyz=['O 0 0 1'], multiplicity=3)],
542544
testing=True,
543545
ess_trsh_methods=ess_trsh_methods,
@@ -553,7 +555,7 @@ def test_memory_headroom_marker_not_in_trsh_keyword(self):
553555
job_type='opt',
554556
level=Level(method='wb97xd', basis='def2tzvp'),
555557
project='test',
556-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
558+
project_directory=self.project_directory,
557559
species=[ARCSpecies(label='spc_headroom_marker', xyz=['O 0 0 1'], multiplicity=3)],
558560
testing=True,
559561
ess_trsh_methods=['memory_headroom_0.6'],
@@ -1214,7 +1216,7 @@ def test_user_keyword_args_survive_a_level_round_trip(self):
12141216
job_type='opt',
12151217
level=rebuilt_level,
12161218
project='test',
1217-
project_directory=os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'),
1219+
project_directory=self.project_directory,
12181220
species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=3)],
12191221
testing=True,
12201222
)
@@ -1225,14 +1227,6 @@ def test_user_keyword_args_survive_a_level_round_trip(self):
12251227
self.assertEqual(len(route_section), 1)
12261228
self.assertIn('verytight', route_section[0])
12271229

1228-
@classmethod
1229-
def tearDownClass(cls):
1230-
"""
1231-
A function that is run ONCE after all unit tests in this class.
1232-
Delete all project directories created during these unit tests.
1233-
"""
1234-
shutil.rmtree(os.path.join(ARC_TESTING_PATH, 'test_GaussianAdapter'), ignore_errors=True)
1235-
12361230

12371231
class TestGetMemoryHeadroomFraction(unittest.TestCase):
12381232
"""

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