Support parsing of "final_energy" in Q-Chem 6.1.1 (#3580)

* Support parsing of "final_energy" in Q-Chem 6.1.1

* pre-commit auto-fixes

* explain double read_pattern() in comment with ref to GH issue

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>

Author: 3 people

pymatgen/io/qchem/outputs.py

@@ -327,10 +327,13 @@ def __init__(self, filename: str):
             temp_dict = read_pattern(
                 self.text,
                 {"final_energy": r"\s*Total\s+energy in the final basis set\s+=\s*([\d\-\.]+)"},
+            ) or read_pattern(  # support Q-Chem 6.1.1+ (gh-3580)
+                self.text,
+                {"final_energy": r"\s+Total energy\s+=\s+([\d\-\.]+)"},
             )
 
-            if temp_dict.get("final_energy") is not None:
-                self.data["final_energy"] = float(temp_dict.get("final_energy")[-1][0])
+            if e_final_match := temp_dict.get("final_energy"):
+                self.data["final_energy"] = float(e_final_match[-1][0])
 
         # Check if calculation is using dft_d and parse relevant info if so
         self.data["using_dft_d3"] = read_pattern(self.text, {"key": r"dft_d\s*= d3"}, terminate_on_match=True).get(

tests/files/qchem/6.1.1.wb97xv.out.gz

@@ -31,8 +31,9 @@
 __maintainer__ = "Samuel Blau"
 __email__ = "samblau1@gmail.com"
 
-single_job_dict = loadfn(os.path.join(os.path.dirname(__file__), "single_job.json"))
-multi_job_dict = loadfn(os.path.join(os.path.dirname(__file__), "multi_job.json"))
+module_dir = os.path.dirname(__file__)
+single_job_dict = loadfn(f"{module_dir}/single_job.json")
+multi_job_dict = loadfn(f"{module_dir}/multi_job.json")
 
 property_list = {
     "errors",
@@ -522,6 +523,12 @@ def test_nbo_3_c(self):
         assert perturb_ene[0]["acceptor type"][723] == "3C*"
         assert perturb_ene[0]["perturbation energy"][3209] == 3.94
 
+    def test_qchem_6_1_1(self):
+        qc_out = QCOutput(f"{TEST_FILES_DIR}/qchem/6.1.1.wb97xv.out.gz")
+        assert qc_out.data["final_energy"] == -76.43205015
+        n_vals = sum(1 for val in qc_out.data.values() if val is not None)
+        assert n_vals == 21
+
 
 def test_gradient(tmp_path):
     with gzip.open(f"{TEST_FILES_DIR}/qchem/131.0.gz", "rb") as f_in, open(tmp_path / "131.0", "wb") as f_out: