def __init__(self):
self.pwscf = pwscf()
self.dfpt = dfpt_run()
nq = int(lines[0])
for i in range(nq):
if len(lines[i+1].split()) == 0:
continue
if len(lines[i+1].split()) == 4:
qpoints.append([
float(lines[i+1].split()[0]),
float(lines[i+1].split()[1]),
float(lines[i+1].split()[2]),
float(lines[i+1].split()[3]),
None,
])
else:
qpoints.append([
float(lines[i+1].split()[0]),
float(lines[i+1].split()[1]),
float(lines[i+1].split()[2]),
float(lines[i+1].split()[3]),
lines[i+1].split("\n")[0].split("#")[1].upper(),
])
#
# get information on high symmetry q point
task = dfpt_run()
task.get_xyz(args.file)
task.set_matdyn(matdyn_input=matdyn_input, qpoints=qpoints)
task.set_llhpc(partition=args.partition, nodes=args.nodes, ntask=args.ntask, jobname=args.jobname, stdout=args.stdout, stderr=args.stderr)
task.set_run(mpi=args.mpi, server=args.server, jobname=args.jobname, nodes=args.nodes, ppn=args.ppn, queue=args.queue)
task.matdyn(directory=args.directory, runopt=args.runopt, auto=args.auto)