os.system('cp %sPOTCAR .' % mirdir)
os.system('cp %svaspjob .' % mirdir)
os.system('cp %sPOSCAR POSCARaflow' % mirdir)
# totatoms = km.aflow2poscar(path)
# os.system('aconvasp --sprim < POSCAR0 > POSCAR')
# back = subprocess.check_output(["echo", "Hello World!"])
# back = check_out(["echo", "Hello World!"])
# back = os.system('mink_reduction.py < POSCAR0 ')
# back = subprocess.check_output(['mink_reduction.py',' <',' POSCAR0 '], shell=True,)
# back = nstrip(subprocess.check_output(['mink_reduction.py < POSCAR0'], shell=True,).split())
# print 'back'
# print back
pfile = open('POSCARaflow', 'r')
rlines = [i.strip() for i in pfile.readlines()]
pos = POSCAR(lines=rlines)
totatoms = np.sum(pos.types)
N = np.rint(Nkppra / totatoms).astype(int)
oldROD = pos.rod
oldbvecs = np.array(pos.bvecs)
reallatt = np.array((pos.avecs[0], pos.avecs[1], pos.avecs[2]))
print "Real lattice"
print reallatt
print "Recip lattice"
reciplatt = np.array((pos.bvecs[0], pos.bvecs[1], pos.bvecs[2]))
print reciplatt
print "Recip lattice/2pi"
reciplatt = np.array((pos.bvecs[0], pos.bvecs[1], pos.bvecs[2]))
print reciplatt / 2 / np.pi
print "Real lattice orth defect:", pos.orthogonality_defect
print "Recp lattice orth defect:", pos.rod
############################################################ main
if __name__ == "__main__":
args = docopt(__doc__)
# print args
zmin = float(args['--zmin'])
zmax = float(args['--zmax'])
sfplane = args['--plane']
ndiv = int(args['--ndiv'])
_fname = args['POSCAR']
dr = []
for i in range(len(args['DX'])):
dr.append((float(args['DX'][i]), float(args['DY'][i])))
if not sfplane in ('x', 'y', 'z'):
print ' --plane must be x, y, or z !!!'
print ' Now --plane=', sfplane
exit
if zmin < 0.0 or zmin > 1.0 or zmax < 0.0 or zmax > 1.0 or zmax < zmin:
print ' Should be 0.0 <= zmin < zmax < 1.0 !!!'
print ' zmin, zmax = ', zmin, zmax
exit
poscar = POSCAR()
poscar.read(fname=_fname)
_shift_and_write(poscar, sfplane, ndiv, zmin, zmax, dr)
