Merge pull request #2165 from rkingsbury/qcoutput_lebdevpts

QChem: detect NLebdevPts error in QCOutput
materialsproject · Jun 17, 2021 · df22c1a · df22c1a
2 parents d1b12c3 + 7ff37b4
commit df22c1a
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Showing 4 changed files with 403 additions and 1 deletion.
diff --git a/pymatgen/io/qchem/outputs.py b/pymatgen/io/qchem/outputs.py
@@ -1264,6 +1264,15 @@ def _check_completion_errors(self):
             == [[]]
         ):
             self.data["errors"] += ["premature_end_FileMan_error"]
+        elif (
+            read_pattern(
+                self.text,
+                {"key": r"need to increase the array of NLebdevPts"},
+                terminate_on_match=True,
+            ).get("key")
+            == [[]]
+        ):
+            self.data["errors"] += ["NLebdevPts"]
         elif read_pattern(self.text, {"key": r"method not available"}, terminate_on_match=True).get("key") == [[]]:
             self.data["errors"] += ["method_not_available"]
         elif (

diff --git a/pymatgen/io/qchem/tests/single_job.json b/pymatgen/io/qchem/tests/single_job.json
diff --git a/pymatgen/io/qchem/tests/test_outputs.py b/pymatgen/io/qchem/tests/test_outputs.py
@@ -146,6 +146,7 @@
     "new_qchem_files/mpi_error.qout",
     "new_qchem_files/molecule_read_error.qout",
     "new_qchem_files/basis_not_supported.qout",
+    "new_qchem_files/lebdevpts.qout",
     "new_qchem_files/Optimization_no_equal.qout",
     "new_qchem_files/2068.qout",
     "new_qchem_files/2620.qout",