Exemplo n.º 1
0
def prep_multi_vasp_from_file(attribute, job_list_file):
    '''
    Example:

    pyvasp prep_multi_vasp_from_file -a kppa=4000,node_name=super_q,cpu_num=12,job_name=struc_opt job_list_file

    For more help you can refer to

    https://pyvaspflow.readthedocs.io/zh_CN/latest/prepare.html#prep-multi-vasp
    '''
    job_list = np.loadtxt(job_list_file, dtype=int)
    pmv(job_list=job_list, kw=us.get_kw(attribute))
Exemplo n.º 2
0
def prep_multi_vasp(attribute, start_job_num, end_job_num):
    '''
    Example:

    pyvasp prep_multi_vasp -s 2  -a kppa=4000,node_name=super_q,cpu_num=12,job_name=struc_opt 20

    prepare multiple vasp task from POSCAR2 to POSCAR20

    For more help you can refer to

    https://pyvaspflow.readthedocs.io/zh_CN/latest/prepare.html#prep-multi-vasp
    '''
    pmv(start_job_num, int(end_job_num), kw=us.get_kw(attribute))