Added input wrapper

EZFIO.tar.gz

@@ -1 +0,0 @@
-EZFIO.1.0.8.tar.gz

Makefile

@@ -9,6 +9,7 @@ EZFIO/config/eplf.config: EZFIO.tar.gz
 
 EZFIO/lib/libezfio.so: EZFIO/config/eplf.config
 	make -C EZFIO/
+	cp EZFIO/Python/ezfio.py scripts/
 
 bin/ezfio.py: EZFIO/lib/libezfio.so
 	if [ -e $@ ] ; then rm $@ ; fi

scripts/input_wrapper.py

@@ -0,0 +1,313 @@
+#!/usr/bin/python
+
+from ezfio import ezfio
+import os
+
+geom_data = """
+nucl_charge nucl_coord
+""".split()
+ro_data = """det_num nucl_num mo_num ao_num 
+""".split()
+rw_data = """
+point_num step_size origin opposite
+compute_ELF compute_EPLF compute_RHO
+compute_ELF_grad compute_EPLF_grad compute_RHO_grad
+compute_ELF_lapl compute_EPLF_lapl compute_RHO_lapl
+""".split()
+rw_data_full = rw_data + geom_data
+
+######################################################################
+DEFAULT_COMPUTE_EPLF          = True
+DEFAULT_COMPUTE_ELF           = False
+DEFAULT_COMPUTE_RHO           = False
+DEFAULT_COMPUTE_EPLF_GRAD     = False
+DEFAULT_COMPUTE_ELF_GRAD      = False
+DEFAULT_COMPUTE_RHO_GRAD      = False
+DEFAULT_COMPUTE_EPLF_LAPL     = False
+DEFAULT_COMPUTE_ELF_LAPL      = False
+DEFAULT_COMPUTE_RHO_LAPL      = False
+DEFAULT_POINT_NUM             = [80,80,80]
+
+######################################################################
+
+class InputFileExn(Exception):
+  """Errors in input file raise this exception"""
+
+  def __init__(self,msg):
+    self.msg = msg
+
+  def __str__(self):
+    result = "\n\n=========================================\n"
+    result += self.msg
+    result += "\n=========================================\n"
+    return result
+
+
+######################################################################
+class InputFile(object):
+
+  def __init__(self,name):
+    assert isinstance(name,str)
+    wd = os.getcwd()
+    try:
+      os.chdir(name)
+    except OSError:
+      raise InputFileExn("File not found")
+    try:
+      file = open(".version","r")
+      file.close()
+    except IOError:
+      raise InputFileExn("This directory is not a EZFIO file.")
+    os.chdir(wd)
+    ezfio.set_filename(name)
+    self.name = name
+      
+  # Read-only values
+  def get_det_num(self):
+    if ezfio.has_determinants_det_num():
+      return ezfio.get_determinants_det_num()
+    else:
+      return None
+
+  def get_nucl_num(self):
+    if ezfio.has_nuclei_nucl_num():
+      return ezfio.get_nuclei_nucl_num()
+    else:
+      return None
+
+  def get_ao_num(self):
+    if ezfio.has_ao_basis_ao_num():
+      return ezfio.get_ao_basis_ao_num()
+    else:
+      return None
+
+  def get_mo_num(self):
+    if ezfio.has_mo_basis_mo_tot_num():
+      return ezfio.get_mo_basis_mo_tot_num()
+    else:
+      return None
+
+  # Read/write values
+
+  def get_nucl_coord(self):
+    if ezfio.has_nuclei_nucl_coord():
+      return ezfio.get_nuclei_nucl_coord()
+    else:
+      return None
+
+  def set_nucl_coord(self,value):
+    if not isinstance(value,list):
+      raise InputFileExn("Wrong type")
+    for i in value:
+      try:
+        float(i)
+      except:
+        raise InputFileExn("Wrong type")
+    ezfio.set_nuclei_nucl_coord(value)
+
+  def get_nucl_charge(self):
+    if ezfio.has_nuclei_nucl_charge():
+      return ezfio.get_nuclei_nucl_charge()
+    else:
+      return None
+
+  def set_nucl_charge(self,value):
+    if not isinstance(value,list):
+      raise InputFileExn("Wrong type")
+    for i in value:
+      try:
+        float(i)
+      except:
+        raise InputFileExn("Wrong type")
+    ezfio.set_nuclei_nucl_charge(value)
+
+  def get_point_num(self):
+    if ezfio.has_grid_point_num():
+      return ezfio.get_grid_point_num()
+    else:
+      return DEFAULT_POINT_NUM
+
+  def set_point_num(self,value):
+    if not isinstance(value,list):
+      raise InputFileExn("Wrong type")
+    if len(value) != 3:
+      raise InputFileExn("Wrong type")
+    for i in value:
+      try:
+        int(i)
+      except:
+        raise InputFileExn("Wrong type")
+    ezfio.set_grid_point_num(value)
+
+  def get_step_size(self):
+    if ezfio.has_grid_step_size():
+      return ezfio.get_grid_step_size()
+    else:
+      return None
+
+  def set_step_size(self,value):
+    if not isinstance(value,list):
+      raise InputFileExn("Wrong type")
+    for i in value:
+      try:
+        float(i)
+      except:
+        raise InputFileExn("Wrong type")
+    ezfio.set_grid_step_size(value)
+
+
+  def get_origin(self):
+    if ezfio.has_grid_origin():
+      return ezfio.get_grid_origin()
+    else:
+      return None
+
+  def set_origin(self,value):
+    if not isinstance(value,list):
+      raise InputFileExn("Wrong type")
+    if len(value) != 3:
+      raise InputFileExn("Wrong type")
+    for i in value:
+      if not isinstance(i,list):
+        raise InputFileExn("Wrong type")
+    for i in value:
+     for j in i:
+      try:
+        float(j)
+      except:
+        raise InputFileExn("Wrong type")
+    ezfio.set_grid_origin(value)
+
+
+  def get_opposite(self):
+    if ezfio.has_grid_opposite():
+      return ezfio.get_grid_opposite()
+    else:
+      return None
+
+  def set_opposite(self,value):
+    if not isinstance(value,list):
+      raise InputFileExn("Wrong type")
+    if len(value) != 3:
+      raise InputFileExn("Wrong type")
+    for i in value:
+      if not isinstance(i,list):
+        raise InputFileExn("Wrong type")
+    for i in value:
+     for j in i:
+      try:
+        float(j)
+      except:
+        raise InputFileExn("Wrong type")
+    ezfio.set_grid_opposite(value)
+
+  def get_compute_ELF(self):
+    if ezfio.has_compute_elf():
+      return ezfio.get_compute_elf()
+    else:
+      return DEFAULT_COMPUTE_ELF
+
+  def set_compute_ELF(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_elf(value)
+
+  def get_compute_EPLF(self):
+    if ezfio.has_compute_eplf():
+      return ezfio.get_compute_eplf()
+    else:
+      return DEFAULT_COMPUTE_EPLF
+
+  def set_compute_EPLF(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_eplf(value)
+
+  def get_compute_RHO(self):
+    if ezfio.has_compute_rho():
+      return ezfio.get_compute_rho()
+    else:
+      return DEFAULT_COMPUTE_RHO
+
+  def set_compute_RHO(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_rho(value)
+
+
+  def get_compute_ELF_grad(self):
+    if ezfio.has_compute_elf_grad():
+      return ezfio.get_compute_elf_grad()
+    else:
+      return DEFAULT_COMPUTE_ELF_GRAD
+
+  def set_compute_ELF_grad(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_elf_grad(value)
+
+  def get_compute_EPLF_grad(self):
+    if ezfio.has_compute_eplf_grad():
+      return ezfio.get_compute_eplf_grad()
+    else:
+      return DEFAULT_COMPUTE_EPLF_GRAD
+
+  def set_compute_EPLF_grad(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_eplf_grad(value)
+
+  def get_compute_RHO_grad(self):
+    if ezfio.has_compute_rho_grad():
+      return ezfio.get_compute_rho_grad()
+    else:
+      return DEFAULT_COMPUTE_RHO_GRAD
+
+  def set_compute_RHO_grad(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_rho_grad(value)
+
+
+  def get_compute_ELF_lapl(self):
+    if ezfio.has_compute_elf_lapl():
+      return ezfio.get_compute_elf_lapl()
+    else:
+      return DEFAULT_COMPUTE_ELF_LAPL
+
+  def set_compute_ELF_lapl(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_elf_lapl(value)
+
+  def get_compute_EPLF_lapl(self):
+    if ezfio.has_compute_eplf_lapl():
+      return ezfio.get_compute_eplf_lapl()
+    else:
+      return DEFAULT_COMPUTE_EPLF_LAPL
+
+  def set_compute_EPLF_lapl(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_eplf_lapl(value)
+
+  def get_compute_RHO_lapl(self):
+    if ezfio.has_compute_rho_lapl():
+      return ezfio.get_compute_rho_lapl()
+    else:
+      return DEFAULT_COMPUTE_RHO_LAPL
+
+  def set_compute_RHO_lapl(self,value):
+    if not isinstance(value,bool):
+      raise InputFileExn("Wrong type")
+    ezfio.set_compute_rho_lapl(value)
+
+  # Build the corresponding properties
+  for i in ro_data:
+    exec "%s = property(fget=get_%s,fset=None)"%(i,i)
+    
+  for i in rw_data_full:
+    exec "%s = property(fget=get_%s,fset=set_%s)"%(i,i,i)
+
+
+