def test_molcas_caspt2(tmpdir): testName="molcas_caspt2" threshMLBL = 0.1 threshLG = 1.0 threshOG = 2.0 [passNumAtoms,passMLBL,passLG,passOG,pass_report,pass_qcin] = hp.runtest(tmpdir,testName,threshMLBL,threshLG,threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report
def test_orca_dft(tmpdir): testName="orca_dft" threshMLBL = 0.1 threshLG = 1.0 threshOG = 8.0 [passNumAtoms,passMLBL,passLG,passOG,pass_report,pass_qcin] = hp.runtest(tmpdir,testName,threshMLBL,threshLG,threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report
def test_example_5(tmpdir): testName="example_5" threshMLBL = 0.1 threshLG = 1.0 threshOG = 2.0 [passNumAtoms,passMLBL,passLG,passOG,pass_report,pass_qcin] = hp.runtest(tmpdir,testName,threshMLBL,threshLG,threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report,pass_qcin
def test_example_7(tmpdir): testName="example_7" threshMLBL = 0.1 threshLG = 1.0 threshOG = 3.0 #Increased threshold from 2.0 to 3.0 [passNumAtoms,passMLBL,passLG,passOG,pass_report,pass_qcin] = hp.runtest(tmpdir,testName,threshMLBL,threshLG,threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report,pass_qcin
def test_example_1(tmpdir): testName = "example_1" threshMLBL = 0.1 threshLG = 1.0 threshOG = 2.0 [passNumAtoms, passMLBL, passLG, passOG, pass_report, pass_qcin] = hp.runtest(tmpdir, testName, threshMLBL, threshLG, threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report
def test_molcas_caspt2(tmpdir): testName = "molcas_caspt2" threshMLBL = 0.1 threshLG = 1.0 threshOG = 2.0 [passNumAtoms, passMLBL, passLG, passOG, pass_report, pass_qcin] = hp.runtest(tmpdir, testName, threshMLBL, threshLG, threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report
def test_orca_dft(tmpdir): testName = "orca_dft" threshMLBL = 0.1 threshLG = 1.0 threshOG = 8.0 [passNumAtoms, passMLBL, passLG, passOG, pass_report, pass_qcin] = hp.runtest(tmpdir, testName, threshMLBL, threshLG, threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report
def test_tutorial_10_part_two(tmpdir): testName = "tutorial_10_part_two" threshMLBL = 0.1 threshLG = 7.0 threshOG = 7.0 [passNumAtoms, passMLBL, passLG, passOG, pass_report, pass_qcin] = hp.runtest(tmpdir, testName, threshMLBL, threshLG, threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report
def test_example_7(tmpdir): testName = "example_7" threshMLBL = 0.1 threshLG = 1.0 threshOG = 3.0 #Increased threshold from 2.0 to 3.0 [passNumAtoms, passMLBL, passLG, passOG, pass_report, pass_qcin] = hp.runtest(tmpdir, testName, threshMLBL, threshLG, threshOG) assert passNumAtoms assert passMLBL assert passLG assert passOG assert pass_report, pass_qcin