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def run_vacancy(task_type,jdata,mdata):
work_path=util.make_work_path(jdata,'03.vacancy',False,False,False)
all_task = glob.glob(os.path.join(work_path,'struct-*'))
#vasp
if task_type == "vasp":
mdata=decide_fp_machine(mdata)
forward_files = ['INCAR', 'POSCAR','POTCAR','KPOINTS']
backward_files = ['OUTCAR', task_type+'.out' , 'OSZICAR']
common_files=['INCAR','POTCAR']
if ('cvasp' in jdata) and (jdata['cvasp'] == True):
mdata['fp_resources']['cvasp'] = True
forward_files.append('cvasp.py')
#lammps
elif task_type in lammps_task_type:
mdata = decide_model_devi_machine(mdata)
def run_equi(task_type,jdata,mdata):
#rmprint("This module has been run !")
work_path=util.make_work_path(jdata,'00.equi',False,False,False)
all_task = glob.glob(os.path.join(work_path,'.'))
#vasp
if task_type=="vasp":
mdata=decide_fp_machine(mdata)
forward_files = ['INCAR', 'POTCAR', 'KPOINTS']
if ('cvasp' in jdata) and (jdata['cvasp'] == True):
mdata['fp_resources']['cvasp'] = True
forward_files.append('cvasp.py')
backward_files = ['OUTCAR', task_type+'.out' , 'CONTCAR','OSZICAR']
common_files=['POSCAR']
#lammps
elif task_type in lammps_task_type:
mdata = decide_model_devi_machine(mdata)
def run_surf(task_type,jdata,mdata):
static=jdata['static-opt']
work_path=util.make_work_path(jdata,'05.surf',False,static,False)
all_task = glob.glob(os.path.join(work_path,'struct-*'))
#vasp
if task_type == "vasp":
mdata=decide_fp_machine(mdata)
forward_files = ['INCAR', 'POSCAR','POTCAR','KPOINTS']
backward_files = ['OUTCAR', task_type+'.out' , 'OSZICAR']
common_files=['INCAR','POTCAR']
if ('cvasp' in jdata) and (jdata['cvasp'] == True):
mdata['fp_resources']['cvasp'] = True
forward_files.append('cvasp.py')
#lammps
elif task_type in lammps_task_type:
def run_eos(task_type,jdata,mdata):
work_path=util.make_work_path(jdata,'01.eos',False,False,False)
all_task = glob.glob(os.path.join(work_path, "vol-*"))
all_task.sort()
#vasp
if task_type=="vasp":
mdata=decide_fp_machine(mdata)
forward_files = ['INCAR', 'POSCAR','POTCAR','KPOINTS']
backward_files = ['OUTCAR', task_type+'.out' , 'OSZICAR']
common_files=['INCAR','POTCAR']
if ('cvasp' in jdata) and (jdata['cvasp'] == True):
mdata['fp_resources']['cvasp'] = True
forward_files.append('cvasp.py')
#lammps
def run_interstitial(task_type,jdata,mdata):
reprod_opt=jdata['reprod-opt']
work_path=util.make_work_path(jdata,'04.interstitial',reprod_opt,False,False)
all_task = glob.glob(os.path.join(work_path,'struct-*'))
#vasp
if task_type == "vasp":
mdata=decide_fp_machine(mdata)
forward_files = ['INCAR', 'POSCAR','POTCAR',"KPOINTS"]
backward_files = ['OUTCAR', task_type+'.out' , 'XDATCAR','OSZICAR']
common_files=['INCAR']
if ('cvasp' in jdata) and (jdata['cvasp'] == True):
mdata['fp_resources']['cvasp'] = True
forward_files.append('cvasp.py')
#lammps
elif task_type in lammps_task_type:
mdata = decide_model_devi_machine(mdata)