def test_save_scratch(self):
with patch("moltherm.compute.jobs.os.putenv") as putenv_patch:
with patch("moltherm.compute.jobs.shutil.copy") as copy_patch:
myjob = QCJob(qchem_command="qchem -slurm",
max_cores=32,
scratch_dir=os.getcwd(),
save_scratch=True,
save_name="freq_scratch")
self.assertEqual(myjob.current_command, [
"qchem", "-slurm", "-save", "-nt", "32", "mol.qin",
"mol.qout", "freq_scratch"
])
myjob.setup()
self.assertEqual(copy_patch.call_args_list[0][0][0], "mol.qin")
self.assertEqual(copy_patch.call_args_list[0][0][1],
"mol.qin.orig")
self.assertEqual(putenv_patch.call_args_list[0][0][0],
"QCSCRATCH")
self.assertEqual(putenv_patch.call_args_list[0][0][1],
os.getcwd())
self.assertEqual(putenv_patch.call_args_list[1][0][0],
"QCTHREADS")
self.assertEqual(putenv_patch.call_args_list[1][0][1], "32")
self.assertEqual(putenv_patch.call_args_list[2][0][0],
"OMP_NUM_THREADS")
self.assertEqual(putenv_patch.call_args_list[2][0][1], "32")
def test_not_defaults(self):
with patch("moltherm.compute.jobs.os.putenv") as putenv_patch:
myjob = QCJob(qchem_command="qchem -slurm",
multimode="mpi",
input_file="different.qin",
output_file="not_default.qout",
max_cores=12,
scratch_dir="/not/default/scratch/",
backup=False)
self.assertEqual(myjob.current_command, [
"qchem", "-slurm", "-np", "12", "different.qin",
"not_default.qout"
])
myjob.setup()
self.assertEqual(putenv_patch.call_args_list[0][0][0], "QCSCRATCH")
self.assertEqual(putenv_patch.call_args_list[0][0][1],
"/not/default/scratch/")
def test_defaults(self):
with patch("moltherm.compute.jobs.os.putenv") as putenv_patch:
with patch("moltherm.compute.jobs.shutil.copy") as copy_patch:
myjob = QCJob(qchem_command="qchem", max_cores=32)
self.assertEqual(myjob.current_command,
["qchem", "-nt", "32", "mol.qin", "mol.qout"])
myjob.setup()
self.assertEqual(copy_patch.call_args_list[0][0][0], "mol.qin")
self.assertEqual(copy_patch.call_args_list[0][0][1],
"mol.qin.orig")
self.assertEqual(putenv_patch.call_args_list[0][0][0],
"QCSCRATCH")
self.assertEqual(putenv_patch.call_args_list[0][0][1],
"/dev/shm/qcscratch/")
self.assertEqual(putenv_patch.call_args_list[1][0][0],
"QCTHREADS")
self.assertEqual(putenv_patch.call_args_list[1][0][1], "32")
self.assertEqual(putenv_patch.call_args_list[2][0][0],
"OMP_NUM_THREADS")
self.assertEqual(putenv_patch.call_args_list[2][0][1], "32")