From 1c1ab04797f3b2543c2f7896d1fb9617c7220745 Mon Sep 17 00:00:00 2001 From: Jeffrey Wagner Date: Thu, 24 Aug 2023 10:43:21 -0700 Subject: [PATCH] more fixes in test_submissions.py --- openff/qcsubmit/tests/test_submissions.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/openff/qcsubmit/tests/test_submissions.py b/openff/qcsubmit/tests/test_submissions.py index 75bf14d7..bc2591bc 100644 --- a/openff/qcsubmit/tests/test_submissions.py +++ b/openff/qcsubmit/tests/test_submissions.py @@ -73,7 +73,7 @@ def await_services(client, max_iter=10): *client.query_torsiondrives()] finished = 0 for rec in recs: - print(rec.status) + #print(rec.status) if rec.status == RecordStatusEnum.error: print("stderr", rec._get_output(OutputTypeEnum.stderr)) print("stdout", rec._get_output(OutputTypeEnum.stdout)) @@ -82,7 +82,7 @@ def await_services(client, max_iter=10): raise RuntimeError(f"calculation failed: {rec}") if rec.status not in [RecordStatusEnum.running, RecordStatusEnum.waiting]: finished += 1 - print("exiting await_results") + print("exiting await_services") # break # return True if finished == len(recs): @@ -458,7 +458,7 @@ def test_adding_compute(fulltest_client, dataset_data): # now submit again dataset.submit(client=client) # make sure that the compute has finished - await_services(fulltest_client) + await_services(fulltest_client, max_iter=30) # now lets make a dataset with new compute and submit it # transfer the metadata to compare the elements @@ -475,7 +475,7 @@ def test_adding_compute(fulltest_client, dataset_data): assert compute_dataset.dataset == {} compute_dataset.submit(client=client) # make sure that the compute has finished - await_services(fulltest_client) + await_services(fulltest_client, max_iter=30) # make sure of the results are complete ds = client.get_dataset(dataset.type, dataset.dataset_name) @@ -827,6 +827,8 @@ def test_optimization_submissions_with_pcm(fulltest_client): assert record.error is None assert len(record.trajectory) > 1 result = record.trajectory + + ## Real Problems (TM) begin here: assert "SCF DIPOLE" in result.properties.keys() assert "SCF QUADRUPOLE" in result.properties.keys() # make sure the PCM result was captured