FChk: improve regression tests looking at success tag

berquist · Apr 11, 2024 · 9f321f9 · 9f321f9
1 parent 95caa7a
commit 9f321f9
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/test/regression.py b/test/regression.py
@@ -564,21 +564,30 @@ def testDALTON_DALTON_2018_tdpbe_normal_sym_out(logfile):
 def testFChk_Gaussian03_dvb_gopt_unconverged_fchk(logfile):
     metadata = logfile.data.metadata
     assert metadata["package"] == "FChk[Gaussian]"
+    # Impossible to determined based upon current parsed data
+    assert "success" not in metadata
 
 
 def testFChk_Gaussian16_dvb_gopt_unconverged_fchk(logfile):
     metadata = logfile.data.metadata
     assert metadata["package"] == "FChk[Gaussian]"
+    # >= g16 has "Job Status"
+    assert "success" in metadata
+    assert not metadata["success"]
 
 
 def testFChk_QChem5_3_dvb_gopt_unconverged_in_fchk(logfile):
     metadata = logfile.data.metadata
     assert metadata["package"] == "FChk[QChem]"
+    # Determined because mocoeffs are missing
+    assert "success" in metadata
+    assert not metadata["success"]
 
 
 def testFChk_QChem5_3_dvb_sp_unconverged_in_fchk(logfile):
     metadata = logfile.data.metadata
     assert metadata["package"] == "FChk[QChem]"
+    # Determined because mocoeffs are missing
     assert "success" in metadata
     assert not metadata["success"]