Python cmpt_deepmd_lammps Beispiele

Beispiel #1

Datei: run.py Projekt: xcxxcx1996/dpgen

def cmpt_vacancy(task_type,jdata,mdata):
    conf_dir=jdata['conf_dir']
    supercell=jdata['supercell']
    #vasp
    if task_type == "vasp":
        cmpt_03_vacancy.cmpt_vasp(jdata, conf_dir, supercell)
    #lammps
    elif task_type in lammps_task_type:
        cmpt_03_vacancy.cmpt_deepmd_lammps(jdata, conf_dir, supercell, task_type)
    else :
        raise RuntimeError("unknow task ", task_type)

Beispiel #2

def cmpt_vacancy(task_type, jdata, mdata):
    conf_dir = jdata['conf_dir']
    supercell = jdata['supercell']
    #vasp
    if task_type == "vasp":
        cmpt_03_vacancy.cmpt_vasp(jdata, conf_dir, supercell)
    #deepmd
    elif task_type == "deepmd":
        cmpt_03_vacancy.cmpt_deepmd_lammps(jdata, conf_dir, supercell,
                                           'deepmd')
    #meam
    elif task_type == "meam":
        cmpt_03_vacancy.cmpt_deepmd_lammps(jdata, conf_dir, supercell, 'meam')
    else:
        raise RuntimeError("unknow task ", task_type)