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)
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]) )
#!/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]))
#!/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: