def test_example_009():
check_example(__name__, "009_ethyl_ethene", "reaction.py", [
'ethyl/freq/gaussian.fchk', 'ethene/freq/gaussian.fchk',
'ts_ad1/freq_gauche/gaussian.fchk', 'ts_ad1/freq_trans/gaussian.fchk',
'ethyl/scan/gaussian.log', 'ts_ad1/scan1/gaussian.log',
'ts_ad1/scan2/gaussian.log'
])
def test_example_021():
check_example(__name__, "021_water_formation", "formation.py",
['oxygen.fchk', 'hydrogen.fchk', 'water.fchk'])
def test_example_019():
check_example(__name__, "019_ethyl_ethene_simple", "kinetic.py",
['ethyl.fchk', 'ethene.fchk', 'ts_trans.fchk'])
def test_example_017():
check_example(__name__, "017_activationkineticmodel", "reaction.py", [
'water/gaussian.fchk', 'VO_AA_OH_H2O/gaussian.fchk',
'VO_AA_OOtBu/gaussian.fchk', 'TBHP/gaussian.fchk', 'TS/TS.fchk',
'cyclohexene/gaussian.fchk'
])
def test_example_000_overview():
check_example(__name__, '000_overview', 'simulation.py', ['parameters.txt', 'system.chk'])
def test_example_001_tutorial_bks():
check_example(__name__, '001_tutorial_bks', 'runall.py', [
'bks.pot', 'init/mksystem.py', 'init/rvecs.txt', 'init/struct.xyz',
'nvt/analysis.py', 'nvt/simulation.py', 'opt/analysis.py',
'opt/simulation.py'
])
def test_example_013():
check_example(__name__, "013_butane", "thermo.py",
['freq/gaussian.fchk', 'scan/gaussian.log'])
def test_example_007():
check_example(__name__, "007_mfi_propene_reaction", "reaction.py", [
'Zp_p_react.28aug.com', 'Zp_p_TS.28aug.com', 'Zp_p_react.28aug.fchk',
'Zp_p_react.14mei.fchk', 'Zp_p_TS.28aug.fchk',
'5Tp_p_TS.oniom21apr_HF.fchk'
])
def test_example_020():
check_example(__name__, "020_butane_conformers", "equilibrium.py",
['trans.fchk', 'gauche.fchk'])
def test_example_019():
check_example(__name__, "019_ethyl_ethene_simple", "kinetic.py",
['ethyl.fchk', 'ethene.fchk', 'ts_trans.fchk'])
def test_example_999_back_propagation():
check_example(__name__, '999_back_propagation', 'bp.py', [])
def test_example_004_tailcorrections():
check_example(__name__, '004_tailcorrections', 'runall.py', ['methane_trappe/common.py',
'methane_trappe/sp.py','methane_trappe/md.py'])
def test_example_003_water_thermostat():
check_example(__name__, '003_water_thermostat', 'md.py', ['parameters.txt', 'system.chk'])
def test_example_002_external_trajectory():
check_example(__name__, '002_external_trajectory', 'rdf.py', ['trajectory.xyz'])
def test_example_001_tutorial_bks():
check_example(__name__, '001_tutorial_bks', 'runall.py', [
'bks.pot', 'init/mksystem.py', 'init/rvecs.txt', 'init/struct.xyz',
'nvt/analysis.py', 'nvt/simulation.py', 'opt/analysis.py', 'opt/simulation.py'])
def test_example_002():
check_example(__name__, "002_linear_co2", "thermo.py", ['gaussian.fchk'])
def test_example_005():
check_example(__name__, "005_acrylamide_reaction", "reaction.py",
['aa.fchk', 'aarad.fchk', 'paats.fchk'])
def test_example_021():
check_example(__name__, "021_water_formation", "formation.py",
['oxygen.fchk', 'hydrogen.fchk', 'water.fchk'])
def test_example_001():
check_example(__name__, "001_ethane", "thermo.py", ['gaussian.fchk'])
def test_example_002():
check_example(__name__, "002_linear_co2", "thermo.py", ['gaussian.fchk'])
def test_example_015():
check_example(__name__, "015_kie", "reaction.py",
['reactant.fchk', 'trans.fchk'])
def test_example_003():
check_example(__name__, "003_pentane", "thermo.py", ['gaussian.fchk'])
def test_example_003_water_thermostat():
check_example(__name__, '003_water_thermostat', 'md.py',
['parameters.txt', 'system.chk'])
def test_example_005():
check_example(__name__, "005_acrylamide_reaction", "reaction.py",
['aa.fchk', 'aarad.fchk', 'paats.fchk'])
def test_example_016():
check_example(__name__, "016_modes", "modes.py", ['PUNCH'])
def test_example_006():
check_example(__name__, "006_5T_ethyl_ethene_addition", "reaction.py",
['react.fchk', 'ts.fchk'])
def test_example_018():
check_example(__name__, "018_physisorption", "adsorption.py", [
'm062x/argon/gaussian.fchk', 'm062x/benzene/freq/gaussian.fchk',
'm062x/complex/freq/gaussian.fchk'
])
def test_example_007():
check_example(__name__, "007_mfi_propene_reaction", "reaction.py",
['Zp_p_react.28aug.com', 'Zp_p_TS.28aug.com', 'Zp_p_react.28aug.fchk',
'Zp_p_react.14mei.fchk', 'Zp_p_TS.28aug.fchk',
'5Tp_p_TS.oniom21apr_HF.fchk'])
def test_example_020():
check_example(__name__, "020_butane_conformers", "equilibrium.py",
['trans.fchk', 'gauche.fchk'])
def test_example_008():
check_example(__name__, "008_ethane_rotor", "thermo.py",
['freq/gaussian.fchk', 'scan/gaussian.log'])
def test_example_001():
check_example(__name__, "001_ethane", "thermo.py", ['gaussian.fchk'])
def test_example_009():
check_example(__name__, "009_ethyl_ethene", "reaction.py",
['ethyl/freq/gaussian.fchk', 'ethene/freq/gaussian.fchk',
'ts_ad1/freq_gauche/gaussian.fchk', 'ts_ad1/freq_trans/gaussian.fchk',
'ethyl/scan/gaussian.log', 'ts_ad1/scan1/gaussian.log',
'ts_ad1/scan2/gaussian.log'])
def test_example_003():
check_example(__name__, "003_pentane", "thermo.py", ['gaussian.fchk'])
def test_example_012():
check_example(__name__, "012_ethyl_ethene_scaling", "reaction.py",
['ethyl/freq/gaussian.fchk', 'ethene/freq/gaussian.fchk',
'ts_ad1/freq_gauche/gaussian.fchk'])
def test_example_006():
check_example(__name__, "006_5T_ethyl_ethene_addition", "reaction.py",
['react.fchk', 'ts.fchk'])
def test_example_013():
check_example(__name__, "013_butane", "thermo.py",
['freq/gaussian.fchk', 'scan/gaussian.log'])
def test_example_008():
check_example(__name__, "008_ethane_rotor", "thermo.py",
['freq/gaussian.fchk', 'scan/gaussian.log'])
def test_example_014():
check_example(__name__, "014_pentane_mbh", "thermo.py", ['gaussian.fchk'])
def test_example_012():
check_example(__name__, "012_ethyl_ethene_scaling", "reaction.py", [
'ethyl/freq/gaussian.fchk', 'ethene/freq/gaussian.fchk',
'ts_ad1/freq_gauche/gaussian.fchk'
])
def test_example_015():
check_example(__name__, "015_kie", "reaction.py", ['reactant.fchk', 'trans.fchk'])
def test_example_014():
check_example(__name__, "014_pentane_mbh", "thermo.py", ['gaussian.fchk'])
def test_example_016():
check_example(__name__, "016_modes", "modes.py", ['PUNCH'])
def test_example_000_overview():
check_example(__name__, '000_overview', 'simulation.py',
['parameters.txt', 'system.chk'])
def test_example_017():
check_example(__name__, "017_activationkineticmodel", "reaction.py",
['water/gaussian.fchk', 'VO_AA_OH_H2O/gaussian.fchk',
'VO_AA_OOtBu/gaussian.fchk', 'TBHP/gaussian.fchk', 'TS/TS.fchk',
'cyclohexene/gaussian.fchk'])
def test_example_002_external_trajectory():
check_example(__name__, '002_external_trajectory', 'rdf.py',
['trajectory.xyz'])
def test_example_018():
check_example(__name__, "018_physisorption", "adsorption.py",
['m062x/argon/gaussian.fchk', 'm062x/benzene/freq/gaussian.fchk',
'm062x/complex/freq/gaussian.fchk'])
def test_example_999_back_propagation():
check_example(__name__, '999_back_propagation', 'bp.py', [])
def test_example_004_tailcorrections():
check_example(__name__, '004_tailcorrections', 'runall.py', [
'methane_trappe/common.py', 'methane_trappe/sp.py',
'methane_trappe/md.py'
])
