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quantum_package/scripts/ezfio_with_default.py

157 lines
3.5 KiB
Python
Executable File

#!/usr/bin/env python
__author__ = "Anthony Scemama"
__date__ = "Tue Jul 29 12:20:00 CEST 2014"
"""
Creates the provider of a variable that has to be
fetched from the EZFIO file.
"""
import sys
import os
class EZFIO_Provider(object):
data = """BEGIN_PROVIDER [ %(type)s, %(name)s ]
implicit none
BEGIN_DOC
! %(doc)s
END_DOC
logical :: has
PROVIDE ezfio_filename
call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
if (has) then
call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
else
%(default)s
endif
%(write)s
END_PROVIDER
"""
write_correspondance = {
"integer" : "write_int",
"logical" : "write_bool",
"double precision" : "write_double" }
def __init__(self):
self.values = "type doc default name ezfio_dir ezfio_name write output".split()
for v in self.values:
exec "self.%s = None"%(v) in locals()
def __repr__(self):
self.get_default()
self.set_write()
for v in self.values:
exec "test = self.%s is None"%(v) in locals()
if test:
print >>sys.stderr, "Error : %s is not set in ezfio_with_default.py"%(v)
for v in self.values:
exec "x = str(self.%s)"%(v) in locals()
print >>sys.stderr, "%s : %s"%(v, x)
sys.exit(1)
return self.data%self.__dict__
def set_write(self):
self.write = ""
if self.type in self.write_correspondance:
write = self.write_correspondance[self.type]
output = self.output
name = self.name
self.write = """
call write_time(%(output)s)
call %(write)s(%(output)s, %(name)s, &
'%(name)s')
"""%locals()
def set_type(self,t):
self.type = t.lower()
def set_doc(self,t):
self.doc = t.replace('\n', '\n! ')
def set_name(self,t):
self.name = t
def set_ezfio_dir(self,t):
self.ezfio_dir = t.lower()
def set_ezfio_name(self,t):
self.ezfio_name = t.lower()
def set_output(self,t):
self.output = t
def set_default(self,t):
self.default = t
def get_default(self):
mypath = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data',
'ezfio_defaults'] )
from os import listdir
from os.path import isfile, join
onlyfiles = [ join(mypath,f) for f in listdir(mypath) if isfile(join(mypath,f)) ]
lines = []
for filename in onlyfiles:
file = open(filename,'r')
lines.extend(file.readlines())
file.close()
k=-1
# Search directory
for k,line in enumerate(lines):
if line[0] != ' ':
if line.strip().lower() == self.ezfio_dir:
break
if k+1 == len(lines):
return
# Search name
while k < len(lines):
k+=1
buffer = lines[k].split()
if len(buffer) == 0:
return
if buffer[0].lower() == self.ezfio_name:
break
v = buffer[1]
name = self.name
true = True
false= False
try:
true = True
false = False
v_eval = eval(v)
except:
v = "call ezfio_get_%(v)s(%(name)s)"%locals()
else:
if type(v_eval) == bool:
v = '.%s.'%(v)
elif type(v_eval) == float:
v = v.replace('e','d')
v = v.replace('E','D')
v = "%(name)s = %(v)s"%locals()
self.default = v
def test_module():
T = EZFIO_Provider()
T.set_type ( "double precision" )
T.set_name ( "thresh_SCF" )
T.set_doc ( "Threshold on the convergence of the Hartree Fock energy" )
T.set_ezfio_dir ( "Hartree_Fock" )
T.set_ezfio_name( "thresh_SCF" )
T.set_output ( "output_Hartree_Fock" )
print T
if __name__ == '__main__':
test_module()