Esempi in Python per runtest

Esempio n. 1

File: test_molcas_caspt2.py Progetto: hjkgrp/molSimplify

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

Esempio n. 2

File: test_orca_dft.py Progetto: hjkgrp/molSimplify

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

Esempio n. 3

File: test_example_5.py Progetto: hjkgrp/molSimplify

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

Esempio n. 4

File: test_example_7.py Progetto: hjkgrp/molSimplify

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

Esempio n. 5

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

Esempio n. 6

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

Esempio n. 7

File: test_orca_dft.py Progetto: naveenarun/molSimplify

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

Esempio n. 8

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

Esempio n. 9

File: test_example_7.py Progetto: naveenarun/molSimplify

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