예제 #1
0
def main():
  if len(sys.argv) == 1:
    print "syntax: %s <EZFIO_Archive.ezar>"%(sys.argv[0])
    sys.exit(1)
  ezfio_filename = sys.argv[1].split(".ezar")[0]

  file = open(ezfio_filename+".ezar","r")
  dump = file.read()
  file.close()

  ezfio.set_filename(ezfio_filename)

  d = pickle.loads(zlib.decompress(dump))

  set_functions = d.keys()

  nerrors_old = len(d)+1
  nerrors = nerrors_old+1
  while nerrors != nerrors_old:
    nerrors_old = nerrors
    nerrors = 0
    failed = []
    for f_name in set_functions:
      try:
        exec """ezfio.%s = d['%s']"""%(f_name,f_name)
      except:
        nerrors += 1
        failed.append(f_name)

  if nerrors != 0:
    print "Unarchive failed:"
    for i in failed:
      print i
    sys.exit(1)
예제 #2
0
def main():
  do_verbose = False
  if "-v" in sys.argv:
    do_verbose = True
    sys.argv.remove("-v")

  if len(sys.argv) == 1:
    print "syntax: %s <EZFIO_Filename>"%(sys.argv[0])
    sys.exit(1)
  ezfio_filename = sys.argv[1]
  while ezfio_filename[-1] == "/":
    ezfio_filename = ezfio_filename[:-1]

  ezfio.set_filename(ezfio_filename)

  get_functions = filter(
    lambda x: x.startswith("has_"),
    ezfio_obj.__dict__.keys() )

  d = {}
  for f in get_functions:
    f_name = f[4:]
    try:
      exec """d['%s'] = ezfio.%s"""%(f_name,f_name)
    except:
      if do_verbose:
        print "%-40s [%5s]"%(f_name, "Empty")
    else:
      if do_verbose:
        print "%-40s [%5s]"%(f_name, " OK  ")

  dump = zlib.compress(pickle.dumps(d))
  file = open(ezfio_filename+".ezar","w")
  file.write(dump)
  file.close()
#!/usr/bin/env python

import os
import sys

sys.path = [ os.environ["QP_ROOT"]+"/install/EZFIO/Python" ] + sys.path
from ezfio import ezfio

ezfio.set_filename(sys.argv[1])

nb = 0
for charge in ezfio.nuclei_nucl_charge:
   if charge < 5:
      pass
   elif charge < 13:
      nb += 1
   else:
      nb += 5

mo_tot_num = ezfio.mo_basis_mo_tot_num

if nb == 0:
  os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
else:
  os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )


예제 #4
0
#!/usr/bin/env python

import os
import sys

sys.path = [os.environ["QP_ROOT"] + "/install/EZFIO/Python"] + sys.path
from ezfio import ezfio

ezfio.set_filename(sys.argv[1])

nb = 0
for charge in ezfio.nuclei_nucl_charge:
    if charge < 5:
        pass
    elif charge < 13:
        nb += 1
    else:
        nb += 5

mo_tot_num = ezfio.mo_basis_mo_tot_num

if nb == 0:
    os.system("""qp_set_mo_class -act "[1-%d]" %s""" %
              (mo_tot_num, sys.argv[1]))
else:
    os.system("""qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s""" %
              (nb, nb + 1, mo_tot_num, sys.argv[1]))
예제 #5
0
#!/usr/bin/env python2

import os
import sys

sys.path = [os.environ["QP_ROOT"] + "/install/EZFIO/Python"] + sys.path
from ezfio import ezfio

filename = sys.argv[1]
if filename == '-q': filename = sys.argv[2]

ezfio.set_filename(filename)

nb = 0
if not ezfio.pseudo_do_pseudo:
    for charge in ezfio.nuclei_nucl_charge:
        if charge < 5:
            pass
        elif charge < 13:
            nb += 1
        else:
            nb += 5

mo_tot_num = ezfio.mo_basis_mo_tot_num

if len(sys.argv) > 2:
    if '-q' in sys.argv:
        print nb
        sys.exit(0)

if nb == 0: