def main():
parser = argparse.ArgumentParser(
description="Assign mixed basis set by list of ranges")
parser.add_argument("-i",
"--input",
dest="input",
type=str,
required=True,
help="the QChem input filename")
parser.add_argument(
"-b",
"--basis",
dest="basis",
type=str,
required=True,
help=
"The file contain the list of basis sets by four columns: 1) start atom index (1 based);"
"2) end atom index; 3) basis set; 4) comments")
parser.add_argument(
"-o",
"--output",
dest="output",
type=str,
required=True,
help="the QChem input filename with the mixed basis set")
options = parser.parse_args()
qcinp_no_basis = QcInput.from_file(options.input)
mol_with_basis = assign_basis_set_by_range(qcinp=qcinp_no_basis,
basis_def_file=options.basis)
mol_with_basis.write_file(options.output)
def main():
parser = argparse.ArgumentParser(
description=
"Replace the atom coordinates of the first job in QChem input file with the coordinates from"
"an XYZ file")
parser.add_argument("-i",
"--input",
dest="input",
type=str,
required=True,
help="the QChem input filename")
parser.add_argument("-c",
"--coords",
dest="coords",
type=str,
required=True,
help="The XYZ file contains the new coords")
parser.add_argument("-v",
"--velocity",
dest="velocity",
type=str,
default=None,
help="The AIMD velocity file")
parser.add_argument(
"-o",
"--output",
dest="output",
type=str,
required=True,
help="the QChem input filename with the coordinates from the XYZ file")
options = parser.parse_args()
qcinp = QcInput.from_file(options.input)
charge, spin = qcinp.jobs[0].charge, qcinp.jobs[0].spin_multiplicity
if options.velocity is None:
new_mol = Molecule.from_file(options.coords)
else:
mxyz = XYZ.from_file(options.coords)
new_mol = mxyz.all_molecules[-1]
qcinp.jobs[0].params["rem"].pop("aimd_init_veloc", None)
qcnv = QcNucVeloc(options.velocity)
assert len(mxyz.molecules) == len(qcnv.velocities)
qcinp.jobs[0].set_velocities(qcnv.velocities[-1])
if charge is not None:
new_mol.set_charge_and_spin(charge, spin)
qcinp.jobs[0].mol = new_mol
qcinp.write_file(options.output)
print(
"created new QChem input file {new_file} using {old_inp} as an template and filled with coordinates " \
"from {coord_file}".format(old_inp=options.input,
coord_file=options.coords,
new_file=options.output))
def check(self):
# Checks output file for errors.
self.outdata = QcOutput(self.output_file).data
self.qcinp = QcInput.from_file(self.input_file)
self.error_step_id = None
self.errors = None
self.fix_step = None
for i, od in enumerate(self.outdata):
if od["has_error"]:
self.error_step_id = i
self.fix_step = self.qcinp.jobs[i]
self.errors = sorted(list(set(od["errors"])))
return True
return False
def check(self):
# Checks output file for errors.
self.outdata = QcOutput(self.output_file).data
self.qcinp = QcInput.from_file(self.input_file)
self.error_step_id = None
self.errors = None
self.fix_step = None
for i, od in enumerate(self.outdata):
if od["has_error"]:
self.error_step_id = i
self.fix_step = self.qcinp.jobs[i]
self.errors = sorted(list(set(od["errors"])))
return True
return False
def call_qchem_task(filename,
solvent=None,
mixed_basis=None,
mixed_aux_basis=None):
base_filename = os.path.splitext(filename)[0]
output_filename = base_filename + ".qcout"
qcinp = QcInput.from_file(filename)
solvent_token = set_solvent_data(qcinp, solvent)
QChemTask.run_qchem(qcinp,
solvent_token,
mixed_aux_basis,
mixed_basis,
input_file=filename,
output_file=output_filename,
gzipped=False)
def _set_qchem_memory(self, qcinp=None):
instance_ratio = 1.0
if "QCSCRATCH" in os.environ and \
("/tmp" in os.environ["QCSCRATCH"] or
"/dev/shm" in os.environ["QCSCRATCH"]):
instance_ratio = 0.5
nprocs = 1
if "-np" in self.current_command:
nprocs = int(self.current_command[self.current_command.index("-np") + 1])
mem_per_proc = self.total_physical_memory * 1000 // nprocs
if self.large_static_mem:
static_ratio = 0.4
else:
static_ratio = 0.1
total_mem = int(mem_per_proc * instance_ratio)
static_mem = int(total_mem * static_ratio)
if not qcinp:
qcinp = QcInput.from_file(self.input_file)
for j in qcinp.jobs:
j.set_memory(total=total_mem, static=static_mem)
qcinp.write_file(self.input_file)
def _set_qchem_memory(self, qcinp=None):
instance_ratio = 1.0
if "QCSCRATCH" in os.environ and \
("/tmp" in os.environ["QCSCRATCH"] or
"/dev/shm" in os.environ["QCSCRATCH"]):
instance_ratio = 0.5
nprocs = 1
if "-np" in self.current_command:
nprocs = int(self.current_command[self.current_command.index("-np") + 1])
mem_per_proc = self.total_physical_memory * 1000 // nprocs
if self.large_static_mem:
static_ratio = 0.4
else:
static_ratio = 0.1
total_mem = int(mem_per_proc * instance_ratio)
static_mem = int(total_mem * static_ratio)
if not qcinp:
qcinp = QcInput.from_file(self.input_file)
for j in qcinp.jobs:
j.set_memory(total=total_mem, static=static_mem)
qcinp.write_file(self.input_file)
def main():
parser = argparse.ArgumentParser(
description=
"Replace the atom coordinates of the first job in QChem input file with the coordinates from"
"an XYZ file")
parser.add_argument("-i",
"--input",
dest="input",
type=str,
required=True,
help="the QChem input filename")
parser.add_argument("-c",
"--coords",
dest="coords",
type=str,
required=True,
help="The XYZ file contains the new coords")
parser.add_argument(
"-o",
"--output",
dest="output",
type=str,
required=True,
help="the QChem input filename with the coordinates from the XYZ file")
options = parser.parse_args()
qcinp = QcInput.from_file(options.input)
charge, spin = qcinp.jobs[0].charge, qcinp.jobs[0].spin_multiplicity
new_mol = Molecule.from_file(options.coords)
if charge is not None:
new_mol.set_charge_and_spin(charge, spin)
qcinp.jobs[0].mol = new_mol
qcinp.write_file(options.output)
print(
"created new QChem input file {new_file} using {old_inp} as an template and filled with coordinates " \
"from {coord_file}".format(old_inp=options.input,
coord_file=options.coords,
new_file=options.output))
def _run_qchem_on_alcf(self, log_file_object=None):
parent_qcinp = QcInput.from_file(self.input_file)
njobs = len(parent_qcinp.jobs)
return_codes = []
alcf_cmds = []
qc_jobids = []
for i, j in enumerate(parent_qcinp.jobs):
qsub_cmd = copy.deepcopy(self.current_command)
sub_input_filename = "alcf_{}_{}".format(i+1, self.input_file)
sub_output_filename = "alcf_{}_{}".format(i+1, self.output_file)
sub_log_filename = "alcf_{}_{}".format(i+1, self.qclog_file)
qsub_cmd[-2] = sub_input_filename
sub_qcinp = QcInput([copy.deepcopy(j)])
if "scf_guess" in sub_qcinp.jobs[0].params["rem"] and \
sub_qcinp.jobs[0].params["rem"]["scf_guess"] == "read":
sub_qcinp.jobs[0].params["rem"].pop("scf_guess")
if i > 0:
if isinstance(j.mol, str) and j.mol == "read":
prev_qcout_filename = "alcf_{}_{}".format(i+1-1, self.output_file)
prev_qcout = QcOutput(prev_qcout_filename)
prev_final_mol = prev_qcout.data[0]["molecules"][-1]
j.mol = prev_final_mol
sub_qcinp.write_file(sub_input_filename)
logging.info("The command to run QChem is {}".format(' '.join(qsub_cmd)))
alcf_cmds.append(qsub_cmd)
p = subprocess.Popen(qsub_cmd,
stdin=subprocess.PIPE,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
out, err = p.communicate()
qc_jobid = int(out.strip())
qc_jobids.append(qc_jobid)
cqwait_cmd = shlex.split("cqwait {}".format(qc_jobid))
subprocess.call(cqwait_cmd)
output_file_name = "{}.output".format(qc_jobid)
cobaltlog_file_name = "{}.cobaltlog".format(qc_jobid)
with open(cobaltlog_file_name) as f:
cobaltlog_last_line = f.readlines()[-1]
exit_code_pattern = re.compile("an exit code of (?P<code>\d+);")
m = exit_code_pattern.search(cobaltlog_last_line)
if m:
rc = float(m.group("code"))
else:
rc = -99999
return_codes.append(rc)
for name_change_trial in range(10):
if not os.path.exists(output_file_name):
message = "{} is not found in {}, {}th wait " \
"for 5 mins\n".format(
output_file_name,
os.getcwd(), name_change_trial)
logging.info(message)
if log_file_object:
log_file_object.writelines([message])
time.sleep(60 * 5)
pass
else:
message = "Found qchem output file {} in {}, change file " \
"name\n".format(output_file_name,
os.getcwd(),
name_change_trial)
logging.info(message)
if log_file_object:
log_file_object.writelines([message])
break
log_file_object.flush()
os.fsync(log_file_object.fileno())
shutil.move(output_file_name, sub_output_filename)
shutil.move(cobaltlog_file_name, sub_log_filename)
overall_return_code = min(return_codes)
with open(self.output_file, "w") as out_file_object:
for i, job_cmd, rc, qc_jobid in zip(range(njobs), alcf_cmds, return_codes, qc_jobids):
sub_output_filename = "alcf_{}_{}".format(i+1, self.output_file)
sub_log_filename = "alcf_{}_{}".format(i+1, self.qclog_file)
with open(sub_output_filename) as sub_out_file_object:
header_lines = ["Running Job {} of {} {}\n".format(i + 1, njobs, self.input_file),
" ".join(job_cmd) + "\n"]
if i > 0:
header_lines = ['', ''] + header_lines
sub_out = sub_out_file_object.readlines()
out_file_object.writelines(header_lines)
out_file_object.writelines(sub_out)
if rc < 0 and rc != -99999:
out_file_object.writelines(["Application {} exit codes: {}\n".format(qc_jobid, rc), '\n', '\n'])
if log_file_object:
with open(sub_log_filename) as sub_log_file_object:
sub_log = sub_log_file_object.readlines()
log_file_object.writelines(sub_log)
return overall_return_code
def _run_qchem_on_alcf(self, log_file_object=None):
parent_qcinp = QcInput.from_file(self.input_file)
njobs = len(parent_qcinp.jobs)
return_codes = []
alcf_cmds = []
qc_jobids = []
for i, j in enumerate(parent_qcinp.jobs):
qsub_cmd = copy.deepcopy(self.current_command)
sub_input_filename = "alcf_{}_{}".format(i + 1, self.input_file)
sub_output_filename = "alcf_{}_{}".format(i + 1, self.output_file)
sub_log_filename = "alcf_{}_{}".format(i + 1, self.qclog_file)
qsub_cmd[-2] = sub_input_filename
sub_qcinp = QcInput([copy.deepcopy(j)])
if "scf_guess" in sub_qcinp.jobs[0].params["rem"] and \
sub_qcinp.jobs[0].params["rem"]["scf_guess"] == "read":
sub_qcinp.jobs[0].params["rem"].pop("scf_guess")
if i > 0:
if isinstance(j.mol, str) and j.mol == "read":
prev_qcout_filename = "alcf_{}_{}".format(
i + 1 - 1, self.output_file)
prev_qcout = QcOutput(prev_qcout_filename)
prev_final_mol = prev_qcout.data[0]["molecules"][-1]
j.mol = prev_final_mol
sub_qcinp.write_file(sub_input_filename)
logging.info("The command to run QChem is {}".format(
' '.join(qsub_cmd)))
alcf_cmds.append(qsub_cmd)
p = subprocess.Popen(qsub_cmd,
stdin=subprocess.PIPE,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE)
out, err = p.communicate()
qc_jobid = int(out.strip())
qc_jobids.append(qc_jobid)
cqwait_cmd = shlex.split("cqwait {}".format(qc_jobid))
subprocess.call(cqwait_cmd)
output_file_name = "{}.output".format(qc_jobid)
cobaltlog_file_name = "{}.cobaltlog".format(qc_jobid)
with open(cobaltlog_file_name) as f:
cobaltlog_last_line = f.readlines()[-1]
exit_code_pattern = re.compile(
"an exit code of (?P<code>\d+);")
m = exit_code_pattern.search(cobaltlog_last_line)
if m:
rc = float(m.group("code"))
else:
rc = -99999
return_codes.append(rc)
for name_change_trial in range(10):
if not os.path.exists(output_file_name):
message = "{} is not found in {}, {}th wait " \
"for 5 mins\n".format(
output_file_name,
os.getcwd(), name_change_trial)
logging.info(message)
if log_file_object:
log_file_object.writelines([message])
time.sleep(60 * 5)
pass
else:
message = "Found qchem output file {} in {}, change file " \
"name\n".format(output_file_name,
os.getcwd(),
name_change_trial)
logging.info(message)
if log_file_object:
log_file_object.writelines([message])
break
log_file_object.flush()
os.fsync(log_file_object.fileno())
shutil.move(output_file_name, sub_output_filename)
shutil.move(cobaltlog_file_name, sub_log_filename)
overall_return_code = min(return_codes)
with open(self.output_file, "w") as out_file_object:
for i, job_cmd, rc, qc_jobid in zip(range(njobs), alcf_cmds,
return_codes, qc_jobids):
sub_output_filename = "alcf_{}_{}".format(
i + 1, self.output_file)
sub_log_filename = "alcf_{}_{}".format(i + 1, self.qclog_file)
with open(sub_output_filename) as sub_out_file_object:
header_lines = [
"Running Job {} of {} {}\n".format(
i + 1, njobs, self.input_file),
" ".join(job_cmd) + "\n"
]
if i > 0:
header_lines = ['', ''] + header_lines
sub_out = sub_out_file_object.readlines()
out_file_object.writelines(header_lines)
out_file_object.writelines(sub_out)
if rc < 0 and rc != -99999:
out_file_object.writelines([
"Application {} exit codes: {}\n".format(
qc_jobid, rc), '\n', '\n'
])
if log_file_object:
with open(sub_log_filename) as sub_log_file_object:
sub_log = sub_log_file_object.readlines()
log_file_object.writelines(sub_log)
return overall_return_code
def _set_qchem_memory(self, qcinp=None):
if not qcinp:
qcinp = QcInput.from_file(self.input_file)
if "PBS_JOBID" in os.environ:
if "hopque" in os.environ["PBS_JOBID"]:
# on Hopper
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1100, static=300)
else:
j.set_memory(total=1100, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=2200, static=500)
else:
j.set_memory(total=2200, static=100)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=28000, static=10000)
else:
j.set_memory(total=28000, static=3000)
elif "NERSC_HOST" in os.environ and os.environ["NERSC_HOST"] == "cori":
if "QCSCRATCH" in os.environ and "eg_qchem" in os.environ[
"QCSCRATCH"]:
# in memory scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1400, static=200)
else:
j.set_memory(total=1500, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=3000, static=500)
else:
j.set_memory(total=3200, static=300)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=50000, static=12000)
else:
j.set_memory(total=60000, static=2000)
else:
# disk scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=2700, static=500)
else:
j.set_memory(total=3000, static=200)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=6000, static=1000)
else:
j.set_memory(total=6500, static=500)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=100000, static=25000)
else:
j.set_memory(total=120000, static=8000)
elif "NERSC_HOST" in os.environ and os.environ[
"NERSC_HOST"] == "edison":
if "QCSCRATCH" in os.environ and "/tmp/eg_qchem" in os.environ[
"QCSCRATCH"]:
# in memory scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1200, static=300)
else:
j.set_memory(total=1200, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=2400, static=400)
else:
j.set_memory(total=2400, static=200)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=25000, static=1000)
else:
j.set_memory(total=25000, static=500)
else:
# disk scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=2500, static=500)
else:
j.set_memory(total=2500, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=5000, static=1000)
else:
j.set_memory(total=5000, static=200)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=60000, static=20000)
else:
j.set_memory(total=60000, static=5000)
elif "NERSC_HOST" in os.environ and os.environ[
"NERSC_HOST"] == "matgen":
if "QCSCRATCH" in os.environ and "eg_qchem" in os.environ[
"QCSCRATCH"]:
# in memory scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1500, static=200)
else:
j.set_memory(total=1600, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=3000, static=600)
else:
j.set_memory(total=3200, static=400)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=15000, static=5500)
else:
j.set_memory(total=29000, static=2000)
else:
# disk scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=2800, static=500)
else:
j.set_memory(total=3100, static=200)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=6000, static=1100)
else:
j.set_memory(total=6500, static=600)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=50000, static=10000)
else:
j.set_memory(total=59000, static=3000)
elif 'vesta' in socket.gethostname():
for j in qcinp.jobs:
j.set_memory(total=13500, static=800)
qcinp.write_file(self.input_file)
def _set_qchem_memory(self, qcinp=None):
if not qcinp:
qcinp = QcInput.from_file(self.input_file)
if "PBS_JOBID" in os.environ:
if "hopque" in os.environ["PBS_JOBID"]:
# on Hopper
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1100, static=300)
else:
j.set_memory(total=1100, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=2200, static=500)
else:
j.set_memory(total=2200, static=100)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=28000, static=10000)
else:
j.set_memory(total=28000, static=3000)
elif "edique" in os.environ["PBS_JOBID"]:
# on Edison
if "QCSCRATCH" in os.environ and "/tmp/eg_qchem" in os.environ["QCSCRATCH"]:
# in memory scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1200, static=300)
else:
j.set_memory(total=1200, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=2400, static=400)
else:
j.set_memory(total=2400, static=200)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=25000, static=1000)
else:
j.set_memory(total=25000, static=500)
else:
# disk scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=2500, static=500)
else:
j.set_memory(total=2500, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=5000, static=1000)
else:
j.set_memory(total=5000, static=200)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=60000, static=20000)
else:
j.set_memory(total=60000, static=5000)
elif "NERSC_HOST" in os.environ and os.environ["NERSC_HOST"] == "cori":
if "QCSCRATCH" in os.environ and "eg_qchem" in os.environ["QCSCRATCH"]:
# in memory scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1400, static=200)
else:
j.set_memory(total=1500, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=3000, static=500)
else:
j.set_memory(total=3200, static=300)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=50000, static=12000)
else:
j.set_memory(total=60000, static=2000)
else:
# disk scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=2700, static=500)
else:
j.set_memory(total=3000, static=200)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=6000, static=1000)
else:
j.set_memory(total=6500, static=500)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=100000, static=25000)
else:
j.set_memory(total=120000, static=8000)
elif "NERSC_HOST" in os.environ and os.environ["NERSC_HOST"] == "matgen":
if "QCSCRATCH" in os.environ and "eg_qchem" in os.environ["QCSCRATCH"]:
# in memory scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=1500, static=200)
else:
j.set_memory(total=1600, static=100)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=3000, static=600)
else:
j.set_memory(total=3200, static=400)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=15000, static=5500)
else:
j.set_memory(total=29000, static=2000)
else:
# disk scratch
for j in qcinp.jobs:
if self.current_command_name == "general":
if self.large_static_mem:
j.set_memory(total=2800, static=500)
else:
j.set_memory(total=3100, static=200)
elif self.current_command_name == "half_cpus":
if self.large_static_mem:
j.set_memory(total=6000, static=1100)
else:
j.set_memory(total=6500, static=600)
elif self.current_command_name == "openmp":
if self.large_static_mem:
j.set_memory(total=50000, static=10000)
else:
j.set_memory(total=59000, static=3000)
elif 'vesta' in socket.gethostname():
for j in qcinp.jobs:
j.set_memory(total=13500, static=800)
qcinp.write_file(self.input_file)
def test_assign_basis_set_by_range(self):
qcinp_file_name = os.path.join(test_dir,
"MgTFSI_31_acetonitrile.qcinp")
basis_def_file_name = os.path.join(test_dir, "MgTFSI_31_AN_basis.txt")
qcinp_no_basis = QcInput.from_file(qcinp_file_name)
qcinp_with_basis = assign_basis_set_by_range(
qcinp=qcinp_no_basis, basis_def_file=basis_def_file_name)
self.assertEqual(qcinp_with_basis.jobs[0].params["rem"]["basis"],
"mixed")
ans = [('Mg', '3-21g*'), ('N', '3-21+g*'), ('S', '3-21+g*'),
('O', '3-21+g*'), ('O', '3-21+g*'), ('C', '3-21+g*'),
('F', '3-21+g*'), ('F', '3-21+g*'), ('F', '3-21+g*'),
('S', '3-21+g*'), ('O', '3-21+g*'), ('O', '3-21+g*'),
('C', '3-21+g*'), ('F', '3-21+g*'), ('F', '3-21+g*'),
('F', '3-21+g*'), ('C', '3-21g*'), ('C', '3-21g*'),
('N', '3-21+g*'), ('H', '3-21g*'), ('H', '3-21g*'),
('H', '3-21g*'), ('C', '3-21g*'), ('C', '3-21g*'),
('N', '3-21+g*'), ('H', '3-21g*'), ('H', '3-21g*'),
('H', '3-21g*'), ('C', '3-21g*'), ('C', '3-21g*'),
('N', '3-21+g*'), ('H', '3-21g*'), ('H', '3-21g*'),
('H', '3-21g*'), ('C', '3-21g*'), ('C', '3-21g*'),
('N', '3-21+g*'), ('H', '3-21g*'), ('H', '3-21g*'),
('H', '3-21g*'), ('C', '3-21g*'), ('C', '3-21g*'),
('N', '3-21+g*'), ('H', '3-21g*'), ('H', '3-21g*'),
('H', '3-21g*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*'), ('C', '3-21*'), ('C', '3-21*'), ('N', '3-21*'),
('H', '3-21*'), ('H', '3-21*'), ('H', '3-21*'), ('C', '3-21*'),
('C', '3-21*'), ('N', '3-21*'), ('H', '3-21*'), ('H', '3-21*'),
('H', '3-21*')]
self.assertEqual(qcinp_with_basis.jobs[0].params["basis"], ans)
