Cleaning of ezfio_generate_provider.py

scripts/ezfio_generate_provider.py

@@ -8,16 +8,14 @@ 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 ]
+    data = """
+BEGIN_PROVIDER [ %(type)s, %(name)s ]
   implicit none
   BEGIN_DOC
-!  %(doc)s
+! %(doc)s
   END_DOC
 
   logical                        :: has
@@ -26,34 +24,30 @@ class EZFIO_Provider(object):
   if (has) then
     call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
   else
-    %(default)s
+    print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
+    stop 1
   endif
-  %(write)s
+
+%(write)s
 
 END_PROVIDER
-"""
+""".strip()
 
     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()
+        self.values = "type doc name ezfio_dir ezfio_name write output".split()
         for v in self.values:
-            exec "self.%s = None" % (v) in locals()
+            exec "self.{0} = None".format(v)
 
     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 not v:
-            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__
 
@@ -63,16 +57,17 @@ END_PROVIDER
             write = self.write_correspondance[self.type]
             output = self.output
             name = self.name
-            self.write = """
+
-  call write_time(%(output)s)
+            l_write = ["  call write_time(%(output)s)",
-  call %(write)s(%(output)s, %(name)s, &
+                       "  call %(write)s(%(output)s, %(name)s, &",
-      '%(name)s')""" % locals()
+                       "     '%(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.replace('\n', '\n! ')
+        self.doc = t.strip().replace('\n', '\n! ')
 
     def set_name(self, t):
         self.name = t
@@ -86,46 +81,6 @@ END_PROVIDER
     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()
@@ -137,6 +92,5 @@ def test_module():
     T.set_output("output_Hartree_Fock")
     print T
 
-
 if __name__ == '__main__':
     test_module()

scripts/ezfio_interface.py

@@ -272,16 +272,8 @@ def create_ezfio_provider(dict_ezfio_cfg):
             ez_p.set_doc(dict_info['doc'])
             ez_p.set_ezfio_dir(dict_info['ezfio_dir'])
             ez_p.set_ezfio_name(dict_info['ezfio_name'])
-
-            str_ = "\n".join(["         print *, '{0}/{1} not found in EZFIO file'",
-                              "         stop 1"])
-
-            str_ = str_.format(dict_info['ezfio_dir'],
-                               dict_info['ezfio_name'])
-
-            ez_p.set_default(str_)
-
             ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
+
             dict_code_provider[provider_name] = str(ez_p)
 
     return dict_code_provider

src/Full_CI/EZFIO.cfg

@@ -19,7 +19,7 @@ default: true
 [PT2_max]
 type: PT2_energy
 doc: The selection process stops when the largest PT2 (for all the state is lower
-     than pt2_max in absolute value
+     than pt2_max in absolute value)
 interface: output
 default: 0.0001