Example #1
0
# Vasp settings
ps_map = {'Fe': 'Fe_PBE'}
incar = vasp.incar()
incar.set_electronic_structure()
incar.set_encut(300)
incar.set_ismear(-1)
incar.set_sigma(0.4)
incar.set_ispin(2)

# Queue
job = ge.job(script="mpirun vasp5212mpi",
             shell="/bin/zsh",
             jobname=task_name,
             pe="mpi* 4",
             stdout="std.log",
             stderr="err.log")

# Task
task = vasp.electronic_structure(cell=cell,
                                 pseudo_potential_map=ps_map,
                                 k_mesh=[8, 8, 8],
                                 incar=incar,
                                 job=job,
                                 traverse=False)

# Automatic calculation
calc = cogue.autocalc(name=task_name, verbose=True)
calc.append(task_name, task) # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=10)
Example #2
0
# Vasp settings
ps_map = {'Fe': 'Fe_PBE'}
incar = vasp.incar()
incar.set_electronic_structure()
incar.set_encut(300)
incar.set_ismear(-1)
incar.set_sigma(0.4)
incar.set_ispin(2)

# Queue
job = ge.job(script="mpirun vasp5212mpi",
             shell="/bin/zsh",
             jobname=task_name,
             pe="mpi* 4",
             stdout="std.log",
             stderr="err.log")

# Task
task = vasp.electronic_structure(cell=cell,
                                 pseudo_potential_map=ps_map,
                                 k_mesh=[8, 8, 8],
                                 incar=incar,
                                 job=job,
                                 traverse=False)

# Automatic calculation
calc = cogue.autocalc(name=task_name, verbose=True)
calc.append(task_name, task)  # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=10)
Example #3
0
 def setUp(self):
     self._task = vasp.electronic_structure(cell=cell)