Created script for rerunning bad calculations

submission/resubmitBadRecords.py

@@ -0,0 +1,54 @@
+from qcportal import PortalClient
+import numpy as np
+import sys
+
+# Look for suspect records that should be rerun.
+
+dataset_name = sys.argv[1]
+client = PortalClient.from_file()
+dataset = client.get_dataset('singlepoint', dataset_name)
+include_specs = [name for name in dataset.specifications if dataset.specifications[name].specification.method == 'wb97m-d3bj']
+recs = list(dataset.iterate_records(specification_names=include_specs))
+specifications = list(set(s for e, s, r in recs))
+bad_recs = []
+for e, s, r in recs:
+    if r is not None and r.status == 'complete':
+        if np.max(np.abs(r.properties['dft total gradient'])) > 1 or r.compute_history[-1].provenance.version == '1.4a3.dev63':
+            bad_recs.append((e, s, r))
+if len(bad_recs) == 0:
+    print('All records look ok')
+    exit()
+print('Found', len(bad_recs), 'suspect records')
+
+# Create the new dataset by cloning the old one.
+
+new_name = f'{dataset_name[:-1]}{int(dataset_name[-1])+1}'
+print('Creating new dataset:', new_name)
+new_dataset = client.add_dataset('singlepoint', new_name)
+print('ID:', new_dataset.id)
+new_dataset.add_entries(list(dataset.iterate_entries()))
+for name in specifications:
+    new_dataset.add_specification(name, dataset.specifications[name].specification)
+new_dataset.submit()
+
+# Verify that all records were matched correctly.
+
+old_status = dataset.status()
+new_status = new_dataset.status()
+for spec in specifications:
+    if old_status[spec] != new_status[spec]:
+        print('Status is not correct.  Original:\n')
+        dataset.print_status()
+        print('\nNew:\n')
+        new_dataset.print_status()
+        exit()
+
+# Remove the records we want to rerun and then submit the dataset again.
+
+rerun_entries = list(set(e for e, s, r in bad_recs))
+rerun_specifications = list(set(s for e, s, r in bad_recs))
+new_dataset.invalidate_records(rerun_entries, rerun_specifications)
+new_dataset.remove_records(rerun_entries, rerun_specifications, delete_records=False)
+new_dataset.submit(rerun_entries, rerun_specifications, find_existing=False, tag='spice-psi4-181-2')
+print('Submission complete\n')
+new_dataset.print_status()