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