def prep_single_vasp(poscar, attribute):
'''
Example:
pyvasp prep_single_vasp POSCAR -a functional=paw_LDA,sym_potcar_map=Zr_sv,NSW=100,style=band
For more help you can refer to
https://pyvaspflow.readthedocs.io/zh_CN/latest/prepare.html#prep-single-vasp
'''
psv(poscar=poscar, kw=us.get_kw(attribute))
def kpoints(poscar_file, attribute):
'''
Example:
pyvasp kpoints POSCAR -a kppa=3000,style=gamma
For more help you can refer to
https://pyvaspflow.readthedocs.io/zh_CN/latest/kpoints.html
'''
wk(poscar_file, kw=us.get_kw(attribute))
def incar(attribute, incar_file):
'''
Example:
pyvasp incar -f INCAR -a NSW=100,EDIFF=1e-6
For more help you can refer to
https://pyvaspflow.readthedocs.io/zh_CN/latest/incar.html
'''
wi(incar_file=incar_file, kw=us.get_kw(attribute))
def kpoints(poscar_file, attribute):
'''
Example:
pyvasp incar -f KPOINTS -a NSW=100,EDIFF=1e-6
For more help you can refer to
https://pyvaspflow.readthedocs.io/zh_CN/latest/kpoints.html
'''
wk(poscar_file, kw=us.get_kw(attribute))
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))
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))
def test_kpts(poscar,start,end,step,attribute,is_login_node):
'''
Example:
pyvasp test_kpts POSCAR -s 1000 -e 3000 -t 200
For more help you can refer to
https://pyvaspflow.readthedocs.io/zh_CN/latest/test_para.html#k
'''
tp = test_para.TestParameter(poscar=poscar)
kw = {'start':start,'end':end,'step':step,'is_login_node':is_login_node}
kw.update(us.get_kw(attribute))
tp.test_kpts(kw=kw)
