qchem.outputs.py change for FFOpt with Q-chem 6.1.1+ (#4087)

materialsproject · Oct 2, 2024 · d81568b · d81568b
1 parent fa62ff4
commit d81568b
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Showing 4 changed files with 18 additions and 2 deletions.
diff --git a/src/pymatgen/io/qchem/outputs.py b/src/pymatgen/io/qchem/outputs.py
@@ -922,7 +922,10 @@ def _read_SCF(self):
 
         temp_SCF_energy = read_pattern(self.text, {"key": r"SCF   energy in the final basis set =\s*([\d\-\.]+)"}).get(
             "key"
-        )
+        ) or read_pattern(  # support Q-Chem 6.1.1+
+            self.text, {"key": r"SCF   energy =\s*([\d\-\.]+)"}
+        ).get("key")
+
         if temp_SCF_energy is not None:
             if len(temp_SCF_energy) == 1:
                 self.data["SCF_energy_in_the_final_basis_set"] = float(temp_SCF_energy[0][0])
@@ -934,7 +937,10 @@ def _read_SCF(self):
 
         temp_Total_energy = read_pattern(
             self.text, {"key": r"Total energy in the final basis set =\s*([\d\-\.]+)"}
+        ).get("key") or read_pattern(  # support Q-Chem 6.1.1+
+            self.text, {"key": r"Total energy =\s*([\d\-\.]+)"}
         ).get("key")
+
         if temp_Total_energy is not None:
             if len(temp_Total_energy) == 1:
                 self.data["Total_energy_in_the_final_basis_set"] = float(temp_Total_energy[0][0])

diff --git a/tests/files/io/qchem/6.1.1.freq.out.gz b/tests/files/io/qchem/6.1.1.freq.out.gz
diff --git a/tests/files/io/qchem/6.1.1.opt.out.gz b/tests/files/io/qchem/6.1.1.opt.out.gz
diff --git a/tests/io/qchem/test_outputs.py b/tests/io/qchem/test_outputs.py
@@ -533,7 +533,17 @@ def test_qchem_6_1_1(self):
         qc_out = QCOutput(f"{TEST_DIR}/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
+        assert n_vals == 23
+
+        qc_out_read_optimization = QCOutput(f"{TEST_DIR}/6.1.1.opt.out.gz")
+        qc_out_read_optimization._read_optimization_data()
+        assert qc_out_read_optimization.data["SCF_energy_in_the_final_basis_set"][-1] == -76.36097614
+        assert qc_out_read_optimization.data["Total_energy_in_the_final_basis_set"][-1] == -76.36097614
+
+        qc_out_read_frequency = QCOutput(f"{TEST_DIR}/6.1.1.freq.out.gz")
+        qc_out_read_frequency._read_frequency_data()
+        assert qc_out_read_frequency.data["SCF_energy_in_the_final_basis_set"] == -76.36097614
+        assert qc_out_read_frequency.data["Total_energy_in_the_final_basis_set"] == -76.36097614
 
 
 def test_gradient(tmp_path):