diff --git a/regression.py b/regression.py index ef4544d..d72e175 100644 --- a/regression.py +++ b/regression.py @@ -89,34 +89,46 @@ def testADF_ADF2013_01_dvb_gopt_b_unconverged_adfout(logfile): """An unconverged geometry optimization to test for empty optdone (see #103 for details).""" assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone -# def testADF_ADF2013_01_stopiter_dvb_sp_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 10 +def testADF_ADF2013_01_stopiter_dvb_sp_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 10 + assert not hasattr(logfile.data, "scfvalues") def testADF_ADF2013_01_stopiter_dvb_sp_b_adfout(logfile): """Check to ensure that an incomplete SCF is handled correctly.""" # Why is this not 3? assert len(logfile.data.scfvalues[0]) == 2 -# def testADF_ADF2013_01_stopiter_dvb_sp_c_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 6 - -# def testADF_ADF2013_01_stopiter_dvb_sp_d_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 7 - -# def testADF_ADF2013_01_stopiter_dvb_un_sp_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 7 - -# def testADF_ADF2013_01_stopiter_dvb_un_sp_c_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 10 - -# def testADF_ADF2013_01_stopiter_MoOCl4_sp_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 11 +def testADF_ADF2013_01_stopiter_dvb_sp_c_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 6 + assert not hasattr(logfile.data, "scfvalues") + +def testADF_ADF2013_01_stopiter_dvb_sp_d_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 7 + assert not hasattr(logfile.data, "scfvalues") + +def testADF_ADF2013_01_stopiter_dvb_un_sp_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 7 + assert not hasattr(logfile.data, "scfvalues") + +def testADF_ADF2013_01_stopiter_dvb_un_sp_c_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 10 + assert not hasattr(logfile.data, "scfvalues") + +def testADF_ADF2013_01_stopiter_MoOCl4_sp_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 11 + assert not hasattr(logfile.data, "scfvalues") # DALTON #