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https://github.com/LCPQ/quantum_package
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99 lines
2.5 KiB
Python
Executable File
99 lines
2.5 KiB
Python
Executable File
#!/usr/bin/env python
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__author__ = "Applencourt PEP8"
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__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"
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"""
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Creates the provider of a variable that has to be
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fetched from the EZFIO file.
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"""
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import sys
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class EZFIO_Provider(object):
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data = """
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BEGIN_PROVIDER [ %(type)s, %(name)s ]
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implicit none
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BEGIN_DOC
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! %(doc)s
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
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if (has) then
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call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
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else
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print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
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stop 1
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endif
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%(write)s
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END_PROVIDER
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""".strip()
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write_correspondance = {"integer": "write_int",
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"logical": "write_bool",
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"double precision": "write_double"}
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def __init__(self):
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self.values = "type doc name ezfio_dir ezfio_name write output".split()
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for v in self.values:
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exec "self.{0} = None".format(v)
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def __repr__(self):
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self.set_write()
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for v in self.values:
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if not v:
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msg = "Error : %s is not set in EZFIO.cfg" % (v)
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print >>sys.stderr, msg
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sys.exit(1)
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return self.data % self.__dict__
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def set_write(self):
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self.write = ""
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if self.type in self.write_correspondance:
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write = self.write_correspondance[self.type]
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output = self.output
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name = self.name
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l_write = ["",
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" call write_time(%(output)s)",
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" call %(write)s(%(output)s, %(name)s, &",
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" '%(name)s')",
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""]
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self.write = "\n".join(l_write) % locals()
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def set_type(self, t):
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self.type = t.lower()
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def set_doc(self, t):
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self.doc = t.strip().replace('\n', '\n! ')
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def set_name(self, t):
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self.name = t
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def set_ezfio_dir(self, t):
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self.ezfio_dir = t.lower()
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def set_ezfio_name(self, t):
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self.ezfio_name = t.lower()
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def set_output(self, t):
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self.output = t
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def test_module():
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T = EZFIO_Provider()
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T.set_type("double precision")
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T.set_name("thresh_SCF")
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T.set_doc("Threshold on the convergence of the Hartree Fock energy")
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T.set_ezfio_dir("Hartree_Fock")
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T.set_ezfio_name("thresh_SCF")
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T.set_output("output_Hartree_Fock")
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print T
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if __name__ == '__main__':
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test_module()
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