First working release for Python3

resultsFile/Modules/gamessFile.py

@@ -1171,12 +1171,12 @@ class gamessFile(resultsFile.resultsFileX):
 
    def get_num_alpha(self):
       if self._num_alpha is None:
-         self._num_alpha = (self.num_elec + self.multiplicity-1)/2
+         self._num_alpha = (self.num_elec + self.multiplicity-1)//2
       return self._num_alpha 
 
    def get_num_beta(self):
       if self._num_beta is None:
-         self._num_beta = (self.num_elec - self.multiplicity+1)/2
+         self._num_beta = (self.num_elec - self.multiplicity+1)//2
       return self._num_beta 
 
    def get_determinants_mo_type(self):

resultsFile/Modules/gaussianFile.py

@@ -532,7 +532,7 @@ class gaussianFile(resultsFile.resultsFileX):
            self.find_next_string(" 1         2")
            posend[index] = []
            posend[index].append(self._pos)
-           end = self._pos + (4+len(self.basis))/5 * ( len(self.basis) + 3 )
+           end = self._pos + (4+len(self.basis))//5 * ( len(self.basis) + 3 )
            posend[index].append(end)
            if method.startswith("U"):
              self.find_string("Beta Molecular Orbital Coefficients")
@@ -541,7 +541,7 @@ class gaussianFile(resultsFile.resultsFileX):
              self.find_next_string(" 1         2")
              posend[index] = []
              posend[index].append(self._pos)
-             end = self._pos + (4+len(self.basis))/5 * ( len(self.basis) + 3 )
+             end = self._pos + (4+len(self.basis))//5 * ( len(self.basis) + 3 )
              posend[index].append(end)
          except IndexError:
            pass
@@ -552,7 +552,7 @@ class gaussianFile(resultsFile.resultsFileX):
            self.find_next_string(" 1         2")
            posend[index] = []
            posend[index].append(self._pos)
-           end = self._pos + (4+len(self.basis))/5 * ( len(self.basis) + 2 )
+           end = self._pos + (4+len(self.basis))//5 * ( len(self.basis) + 2 )
            posend[index].append(end)
          except IndexError:
            pass

resultsFile/Modules/wfnFile.py

@@ -218,7 +218,7 @@ class wfnFile(resultsFile.resultsFileX):
 
    def get_num_beta(self):
       if self._num_beta is None:
-         self._num_beta = self.num_elec/2
+         self._num_beta = self.num_elec//2
       return self._num_beta 
 
    def get_determinants_mo_type(self):

resultsFile/Modules/xmvbFile.py

@@ -620,12 +620,12 @@ class xmvbFile(resultsFile.resultsFileX):
          
    def get_num_alpha(self):
       if self._num_alpha is None:
-         self._num_alpha = self.num_elec/2 + (self.multiplicity-1)/2
+         self._num_alpha = self.num_elec//2 + (self.multiplicity-1)//2
       return self._num_alpha
 
    def get_num_beta(self):
       if self._num_beta is None:
-         self._num_beta = self.num_elec/2 - (self.multiplicity-1)/2
+         self._num_beta = self.num_elec//2 - (self.multiplicity-1)//2
       return self._num_beta
 
    def get_determinants_mo_type(self):

resultsFile/__init__.py

@@ -298,6 +298,7 @@ class resultsFileX(object):
        for mo in mo_sets[motype]:
          newvec = []
          vec = mo.vector
+         print(mo.vector)
          for i,w in zip(map,weight):
            newvec.append(vec[i]*w)
          mo.vector = newvec

resultsFile/lib/cython_setup

@@ -1,51 +0,0 @@
-#!/usr/bin/python
-#   resultsFile is a library which allows to read output files of quantum 
-#   chemistry codes and write input files.
-#   Copyright (C) 2007 Anthony SCEMAMA 
-#
-#   This program is free software; you can redistribute it and/or modify
-#   it under the terms of the GNU General Public License as published by
-#   the Free Software Foundation; either version 2 of the License, or
-#   (at your option) any later version.
-#
-#   This program is distributed in the hope that it will be useful,
-#   but WITHOUT ANY WARRANTY; without even the implied warranty of
-#   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-#   GNU General Public License for more details.
-#
-#   You should have received a copy of the GNU General Public License along
-#   with this program; if not, write to the Free Software Foundation, Inc.,
-#   51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
-#
-#   Anthony Scemama
-#   LCPQ - IRSAMC        
-#   Universite Paul Sabatier
-#   118, route de Narbonne      
-#   31062 Toulouse Cedex 4      
-#   scemama@irsamc.ups-tlse.fr 
-
-
-
-from distutils.core import setup
-from distutils.extension import Extension
-from Cython.Distutils import build_ext
-
-
-"""
-./cython_setup build_ext --inplace
-"""
-
-ext_modules = [Extension("lib_cython", ["lib_cython.pyx"])]
-
-import os
-setup(name="resultsFile",
-      version=os.getenv("VERSION","1.0"),
-      author="Anthony Scemama",
-      author_email="scemama@irsamc.ups-tlse.fr",
-      license="gpl-license",
-      description="Module for I/O on Quantum Chemistry files.",
-      packages=["resultsFile","resultsFile.lib","resultsFile.Modules"],
-      cmdclass = {'build_ext': build_ext},
-      ext_modules = ext_modules
-      )
-