How to use the dpgen.auto_test.lib.util.make_work_path function in dpgen

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github deepmodeling / dpgen / dpgen / auto_test / run.py View on Github external
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)
github deepmodeling / dpgen / dpgen / auto_test / run.py View on Github external
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)
github deepmodeling / dpgen / dpgen / auto_test / run.py View on Github external
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:
github deepmodeling / dpgen / dpgen / auto_test / run.py View on Github external
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
github deepmodeling / dpgen / dpgen / auto_test / run.py View on Github external
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)