def logo():
if np.random.rand()>0.5:
s=[None]*4
s[0]=" _ _ _ _ _ _ _ "
s[1]=" / \ / \ / \ / \ / \ / \ / \ "
s[2]="( m | a | p | t | o | o | l )"
s[3]=" \_/ \_/ \_/ \_/ \_/ \_/ \_/ "
else:
s=[None]*6
s[0]=" _ _ "
s[1]=" _ __ ___ __ _ _ __ | |_ ___ ___ | |"
s[2]="| '_ ` _ \ / _` | '_ \| __/ _ \ / _ \| |"
s[3]="| | | | | | (_| | |_) | || (_) | (_) | |"
s[4]="|_| |_| |_|\__,_| .__/ \__\___/ \___/|_|"
s[5]=" |_| "
for i in range(len(s)):
box_center(ch=s[i])
def main():
parser = OptionParser()
parser.set_defaults( Is_run = True,
struct_oper= False,
struct_ana= False,
vasp_inout=False,
vasp_auto=False,
online_extract=False,
cell_filename=None,
molecule_filename=None
)
parser.add_option("--struct_operation",dest="struct_oper", action="store_true",help='structure operation')
parser.add_option("--struct_analysis", dest="struct_ana", action="store_true",help='structure analysis')
parser.add_option("--vasp_inout", dest="vasp_inout", action="store_true",help='create vasp input and analysis vasp output')
parser.add_option("--vasp_auto", dest="vasp_auto", action="store_true",help='vasp automatic calculation')
parser.add_option("-l","--logo", dest="Is_logo", action="store_true",help='show logo of pymat4vasp')
parser.add_option("-v", "--version", dest="Is_version", action="store_true")
parser.add_option("--clean", dest="Is_clean", action="store_true")
parser.add_option("--ck", dest="check_file", action="store_true")
parser.add_option("-r", "--run", dest="Is_run", action="store_true")
parser.add_option("-i", "--info", dest="Is_info", action="store_true")
parser.add_option("-c", "--cell", dest="cell_filename",action="store", type="string",help="Read crystal structure", metavar="FILE")
parser.add_option("-m", "--molecule", dest="molecule_filename",action="store", type="string",help="Read molecule structure", metavar="FILE")
(options, args) = parser.parse_args()
rmvasp='''
rm -f IBZKPT CHG* CONTCAR DOSCAR EIGENVAL OSZICAR OUTCAR PCDAT XDATCAR WAVECAR *err* vasprun.xml *out* *log* PARCHG* PROCAR ACF.dat AECCAR0 AECCAR1 AECCAR2 AVF.dat BCF.dat ELFCAR BAND* REPORT DYNMAT FORCE_CONSTANTS *.conf COMPLETE RELAXED *.eps *.xyz vasp.std* *.json *.png
'''
# print options.Is_v,options.Is_clean,options.Is_plot,options.Is_job,options.Is_run
ck_cmd="head POSCAR ; grep --color=auto VRHFIN POTCAR ; head KPOINTS"
if options.check_file:
options.Is_run=False
os.system(ck_cmd)
if options.Is_version:
options.Is_run=False
box_center(ch='-',fill='-',sp="+")
version()
box_center(ch='-',fill='-',sp="+")
if options.Is_logo:
options.Is_run=False
box_center(ch='-',fill='-',sp="+")
logo()
box_center(ch='')
box_center(ch='-',fill='-',sp="+")
if options.Is_info:
options.Is_run=False
info()
if options.Is_clean:
options.Is_run=False
os.system(rmvasp)
# if options.Is_plot:
# try:
# import matplotlib.pyplot as pl
# print("matplotlib is ok")
# except:
# print("Unable to load pyplot! Function PyGec.visual(...) will not work!")
if options.Is_run:
T1=time()
hello()
print_menu()
byebye()
T2=time()
print("Total Time: %.3f (s) "%(T2-T1))
def hello():
box_center(ch='-', fill='-', sp="+")
logo()
box_center(ch='')
version()
box_center(ch='')
box_center(ch='Written by Wang haidi')
box_center(ch='URL https://github.com/haidi-ustc')
box_center(ch='Bug reports:([email protected])')
box_center(ch='-', fill='-', sp="+")
def byebye():
box_center(ch='-', fill='-', sp="+")
box_center(ch='*BYEBYE*')
box_center(ch="Thanks for using " + NAME)
box_center(ch="Have a nice day!!!")
box_center(ch="Please cite: Nanoscale 9 (2), 850-855")
box_center(
ch="https://scholar.google.com/citations?hl=zh-CN&user=9PPScBEAAAAJ")
box_center(ch='-', fill='-', sp="+")
def version():
version=" VERSION 0.1.1 (2018.10.29) "
box_center(ch=version)