def run_cal(turn_knobs, qadapter, job_cmd, job_dir, checkpoint_file, incar=None, poscar=None, potcar=None, kpoints=None, Grid_type='G', functional='PBE', is_matrix=True): """ setup and run calibrate job """ cal = Calibrate(incar, poscar, potcar, kpoints, is_matrix=is_matrix, turn_knobs=turn_knobs, qadapter=qadapter, job_cmd=job_cmd, job_dir=job_dir, Grid_type=Grid_type, functional=functional, checkpoint_file=checkpoint_file, cal_logger=logger) cal.setup() cal.run()
def run_cal(turn_knobs, qadapter, job_cmd, job_dir, name, incar=None, poscar=None, potcar=None, kpoints=None): """ setup and run calibrate job """ Calibrate.LOG_FILE = name+'.json' cal = Calibrate(incar, poscar, potcar, kpoints, turn_knobs=turn_knobs, qadapter=qadapter, job_cmd = job_cmd, job_dir=job_dir) cal.setup() cal.run()
def run_cal(turn_knobs, qadapter, job_cmd, job_dir, logger, checkpoint_file, incar_remove=None, incar=None, poscar=None, potcar=None, kpoints=None, reuse=None, Grid_type='G', pseudopotential='PBE', is_matrix=True, cal_type='Cal', reuse_incar=None, n_layers=None, magnetism=False, database=None, mappings_override=POTCAR_SPEC): """ calibrate job launching function """ cal = Calibrate(incar, poscar, potcar, kpoints, reuse=reuse, reuse_incar=reuse_incar, is_matrix=is_matrix, turn_knobs=turn_knobs, qadapter=qadapter, job_cmd=job_cmd, job_dir=job_dir, reuse_override=False, Grid_type=Grid_type, pseudopotential=pseudopotential, magnetism=magnetism, checkpoint_file=checkpoint_file, cal_logger=logger, database=database, mappings_override=mappings_override, incar_remove=incar_remove) cal.setup() cal.run()