mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-22 18:57:31 +02:00
Remove ezfio_with_default.py
This commit is contained in:
parent
4ce217a354
commit
fd7e294015
@ -1,156 +0,0 @@
|
||||
#!/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()
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user