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quantum_package/scripts/ezfio_interface/ezfio_generate_provider.py

97 lines
2.4 KiB
Python
Executable File

#!/usr/bin/env python
__author__ = "Applencourt 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.
"""
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
print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
stop 1
endif
%(write)s
END_PROVIDER
""".strip()
write_correspondance = {"integer": "write_int",
"logical": "write_bool",
"double precision": "write_double"}
def __init__(self):
self.values = "type doc name ezfio_dir ezfio_name write output".split()
for v in self.values:
exec "self.{0} = None".format(v)
def __repr__(self):
self.set_write()
for v in self.values:
if not v:
msg = "Error : %s is not set in ezfio_with_default.py" % (v)
print >>sys.stderr, msg
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
l_write = [" call write_time(%(output)s)",
" call %(write)s(%(output)s, %(name)s, &",
" '%(name)s')"]
self.write = "\n".join(l_write) % locals()
def set_type(self, t):
self.type = t.lower()
def set_doc(self, t):
self.doc = t.strip().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 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()