},
}
}
# ------------------------------------------------------------------------------
# Set up the first calculation
calc1 = code.new_calc()
calc1.use_structure(structure1)
calc1.use_parameters(ParameterData(dict=params1))
calc1.set_max_wallclock_seconds(2 * 60)
calc1.set_resources({"num_machines": 1})
calc1.store_all()
calc1.submit()
print("submitted calculation 1: PK=%s" % calc1.pk)
wait_for_calc(calc1)
# check walltime exceeded
assert calc1.res.exceeded_walltime is True
assert calc1.res.energy is not None
assert calc1.out.output_structure is not None
print("OK, walltime exceeded as expected")
# ------------------------------------------------------------------------------
# Set up and start the second calculation
# parameters
params2 = deepcopy(calc1.inp.parameters.get_dict())
del (params2['GLOBAL']['WALLTIME'])
del (params2['MOTION']['GEO_OPT']['MAX_FORCE'])
restart_wfn_fn = './parent_calc/aiida-RESTART.wfn'
],
},
}
})
calc.use_parameters(parameters)
# resources
calc.set_max_wallclock_seconds(3 * 60) # 3 min
calc.set_resources({"num_machines": 1})
# store and submit
calc.store_all()
calc.submit()
print("submitted calculation: PK=%s" % calc.pk)
wait_for_calc(calc)
# check energy
expected_energy = -17.1566361119
if abs(calc.res.energy - expected_energy) < 1e-10:
print("OK, energy has the expected value")
else:
print("ERROR!")
print("Expected energy value: {}".format(expected_energy))
print("Actual energy value: {}".format(calc.res.energy))
sys.exit(3)
sys.exit(0)
# EOF
print("Usage: test_failure.py <code_name>")
sys.exit(1)
codename = sys.argv[1]
code = test_and_get_code(codename, expected_code_type='cp2k')
print("Testing CP2K failure...")
# a broken CP2K input
params = {'GLOBAL': {'FOO_BAR_QUUX': 42}}
calc = code.new_calc()
calc.use_parameters(ParameterData(dict=params))
calc.set_max_wallclock_seconds(2 * 60)
calc.set_resources({"num_machines": 1})
calc.store_all()
calc.submit()
print("submitted calculation: PK=%s" % calc.pk)
wait_for_calc(calc, ensure_finished_ok=False)
if calc.has_failed():
print("CP2K failure correctly recognized")
else:
print("ERROR!")
print("CP2K failure was not recognized")
sys.exit(3)
sys.exit(0)
# EOF