mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-19 12:32:34 +01:00
143 lines
3.8 KiB
Python
Executable File
143 lines
3.8 KiB
Python
Executable File
#!/usr/bin/env python
|
|
|
|
__author__ = "Anthony Scemama and Applencourt for the amazing PEP8"
|
|
__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
|
|
|
|
"""
|
|
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):
|
|
if not self.default:
|
|
self.get_default()
|
|
self.set_write()
|
|
for v in self.values:
|
|
exec "test = self.%s is None" % (v) in locals()
|
|
if test:
|
|
msg = "Error : %s is not set in ezfio_with_default.py" % (v)
|
|
print >>sys.stderr, msg
|
|
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):
|
|
filename = '/'.join([os.environ['QPACKAGE_ROOT'],
|
|
'data',
|
|
'ezfio_defaults'])
|
|
|
|
with open(filename, 'r') as f:
|
|
lines = f.readlines()
|
|
|
|
# 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
|
|
try:
|
|
v_eval = eval(v)
|
|
if isinstance(v_eval, bool):
|
|
v = '.%s.' % (v)
|
|
elif isinstance(v_eval, float):
|
|
v = v.replace('e', 'd')
|
|
v = v.replace('E', 'D')
|
|
v = "%(name)s = %(v)s" % locals()
|
|
except:
|
|
v = "call ezfio_get_%(v)s(%(name)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()
|