def test_faked_error_recovery(self):
""" Run a calculation that *should* throw a symmetry error, and try to
recover from the error. If CASTEP is not present, monkey patch such that
ComputeTask copies the output files it would have expected.
"""
seed = REAL_PATH + "data/symmetry_failure/Sb.res"
cell_dict, s = cell2dict(REAL_PATH + "/data/symmetry_failure/KSb.cell",
verbosity=VERBOSITY,
db=False)
assert s
param_dict, s = param2dict(
REAL_PATH + "/data/symmetry_failure/KSb.param",
verbosity=VERBOSITY,
db=False,
)
assert s
ncores = 1
executable = REAL_PATH + "data/symmetry_failure/monkey_patch_move.sh"
node = None
relaxer = ComputeTask(
ncores=ncores,
nnodes=None,
node=node,
res=seed,
param_dict=param_dict,
cell_dict=cell_dict,
verbosity=VERBOSITY,
executable=executable,
exec_test=False,
polltime=1,
start=False,
)
with self.assertRaises(CalculationError):
relaxer.begin()
bad_castep_exists = isdir("bad_castep")
completed_exists = isdir("completed")
self.assertTrue(bad_castep_exists)
self.assertFalse(completed_exists)
self.assertTrue(relaxer.final_result is None)
self.assertEqual(relaxer._num_retries, 3)
self.assertTrue("symmetry_generate" not in relaxer.calc_doc)
self.assertTrue("snap_to_symmetry" not in relaxer.calc_doc)
self.assertTrue("symmetry_tol" not in relaxer.calc_doc)
def test_failed_relaxation(self):
""" Set a relaxation up to fail. """
seed = "_LiAs_testcase.res"
shutil.copy(
REAL_PATH + "data/structures/LiAs_testcase_bad.res", "_LiAs_testcase.res"
)
cell_dict, s = cell2dict(
REAL_PATH + "/data/LiAs_tests/LiAs.cell", verbosity=VERBOSITY, db=False
)
assert s
param_dict, s = param2dict(
REAL_PATH + "/data/LiAs_tests/LiAs.param", verbosity=VERBOSITY, db=False
)
assert s
param_dict["geom_max_iter"] = 3
executable = "castep"
node = None
shutil.copy(REAL_PATH + "data/pspots/Li_00PBE.usp", ".")
shutil.copy(REAL_PATH + "data/pspots/As_00PBE.usp", ".")
relaxer = ComputeTask(
ncores=NCORES,
nnodes=None,
node=node,
res=seed,
param_dict=param_dict,
cell_dict=cell_dict,
verbosity=VERBOSITY,
killcheck=True,
memcheck=False,
reopt=True,
executable=executable,
rough=0,
fine_iter=3,
start=False,
)
with self.assertRaises(CalculationError):
relaxer.begin()
bad_exists = isfile("bad_castep/_LiAs_testcase.res")
num = reset_job_folder()
self.assertTrue(bad_exists, "couldn't find output file!")
self.assertEqual(num, 0)
def test_old_file(self):
""" Run a calculation with an executable that only does "sleep", in the
presence of a file that was written previouisly, and check that run3
will stop the calculation early as no file is written.
"""
seed = REAL_PATH + "data/symmetry_failure/Sb.res"
with open("Sb.castep", "w") as f:
f.write("I am a CASTEP file, for sure.")
cell_dict, s = cell2dict(REAL_PATH + "/data/symmetry_failure/KSb.cell",
verbosity=VERBOSITY,
db=False)
assert s
param_dict, s = param2dict(
REAL_PATH + "/data/symmetry_failure/KSb.param",
verbosity=VERBOSITY,
db=False,
)
assert s
executable = REAL_PATH + "data/missing_file_test/monkey_patch_sleep.sh"
node = None
relaxer = ComputeTask(
ncores=NCORES,
nnodes=None,
node=node,
res=seed,
param_dict=param_dict,
cell_dict=cell_dict,
verbosity=VERBOSITY,
executable=executable,
exec_test=False,
polltime=1,
start=False,
)
with self.assertRaises(CalculationError):
relaxer.begin()
self.assertTrue(relaxer.final_result is None)