# 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)
def setUp(self): self._task = vasp.electronic_structure(cell=cell)