changes to allow packaging with cx_freeze. Unfortunately I had to cha…

…nge some packages such as matplotlib and tvtk so freezing will only work on my computer

.gitignore

@@ -3,4 +3,7 @@ __pycache__
 MANIFEST
 /logfiles
 /testfiles
-defaults.pkl
+defaults.pkl
+/build
+/dist
+main.spec

build_freeze.py

@@ -0,0 +1,33 @@
+import sys
+import os
+from cx_Freeze import setup, Executable
+import cx_Freeze.hooks
+def hack(finder, module):
+    return
+cx_Freeze.hooks.load_matplotlib = hack
+import scipy
+import matplotlib
+from encodings import ascii
+from encodings import idna
+from encodings import unicode_escape
+
+scipy_path = os.path.dirname(scipy.__file__) #use this if you are also using scipy in your application
+
+build_exe_options = {"packages": ["pyface.ui.qt4", "tvtk.vtk_module", "tvtk.pyface.ui.wx", "matplotlib.backends.backend_qt4",'pkg_resources._vendor','pkg_resources.extern','pygments.lexers',
+                                  'tvtk.pyface.ui.qt4'],
+                     "include_files": [(str(scipy_path), "scipy"), #for scipy
+                    (matplotlib.get_data_path(), "mpl-data"),'/home/jannick/python_programs/OpenDFT/data'],
+                     "includes":['numpy.core._methods', 'numpy.lib.format','PyQt4.QtCore','PyQt4.QtGui'],
+                     'excludes':'Tkinter'
+                    }
+
+executables = [
+    Executable('main.py', targetName="OpenDFT")
+]
+
+setup(name='OpenDFT',
+      version='1.0',
+      description='OpenDFT',
+      options = {"build_exe": build_exe_options},
+      executables=executables
+      )

little_helpers.py

@@ -1,6 +1,7 @@
 from pyface.qt import QtGui, QtCore
 import numpy as np
-
+import sys
+import os
 
 class no_error_dictionary:
     def __init__(self,dic_in):
@@ -107,4 +108,15 @@ def get_proc_name():
     buff = create_string_buffer(128)
     # 16 == PR_GET_NAME from <linux/prctl.h>
     libc.prctl(16, byref(buff), 0, 0, 0)
-    return buff.value
+    return buff.value
+
+def find_data_file(filename):
+    if getattr(sys, 'frozen', False):
+        # The application is frozen
+        datadir = os.path.dirname(sys.executable)
+    else:
+        # The application is not frozen
+        # Change this bit to match where you store your data files:
+        datadir = os.path.dirname(__file__)
+
+    return datadir + filename

main.py

@@ -3,13 +3,16 @@
 import sys
 import os
 import numpy as np
+from encodings import ascii
+from encodings import idna
+from encodings import unicode_escape
 
 os.environ['ETS_TOOLKIT'] = 'qt4'
 from pyface.qt import QtGui, QtCore
 from visualization import StructureVisualization, BandStructureVisualization, ScfVisualization,OpticalSpectrumVisualization,colormap_list,BrillouinVisualization
 import solid_state_tools as sst
 from solid_state_tools import p_table,p_table_rev
-from little_helpers import no_error_dictionary,CopySelectedCellsAction,PasteIntoTable,set_procname,get_proc_name
+from little_helpers import no_error_dictionary,CopySelectedCellsAction,PasteIntoTable,set_procname,get_proc_name,find_data_file
 from TerminalClass import PythonTerminal
 import pickle
 import time
@@ -266,7 +269,7 @@ def __init__(self, parent=None):
         self.make_menubar()
         self.custom_window_title = 'OpenDFT Python scripting '
         self.setWindowTitle(self.custom_window_title)
-        self.setWindowIcon(QtGui.QIcon('icon.ico'))
+        self.setWindowIcon(QtGui.QIcon(find_data_file('icon.ico')))
         self.error_widget = QtGui.QErrorMessage(parent=self)
 
         self.update_fields_timer = QtCore.QTimer()
@@ -2811,7 +2814,7 @@ def update_program(self):
     current_time = time.localtime()
     current_time_string = [str(x) for x in current_time[:3]]
 
-    installation_folder = os.path.dirname(__file__)
+    # installation_folder = os.path.dirname(find_data_file(''))
     temp_folder = os.path.expanduser("~")+"/.OpenDFT"
 
     if not os.path.exists(temp_folder):

solid_state_tools.py

@@ -6,6 +6,7 @@
 import time
 from scipy.spatial import ConvexHull,Voronoi
 import os
+from little_helpers import find_data_file
 
 try:
     from pymatgen.symmetry.bandstructure import HighSymmKpath
@@ -16,7 +17,7 @@
 
 bohr = 0.52917721067
 
-cov_radii = np.loadtxt(os.path.dirname(__file__)+'/data/cov_radii.dat')/bohr
+cov_radii = np.loadtxt(find_data_file('/data/cov_radii.dat'))/bohr
 
 p_table = {i: el.__repr__() for i, el in enumerate(pt.elements)}
 p_table_rev = {el.__repr__(): i for i, el in enumerate(pt.elements)}

visualization.py

@@ -17,6 +17,7 @@
 import matplotlib as mpl
 mpl.use('Qt4Agg')
 mpl.rcParams['backend.qt4']='PySide'
+from little_helpers import find_data_file
 from bisect import bisect
 # mpl.rc('font',**{'size': 22, 'family':'serif','serif':['Palatino']})
 # mpl.rc('text', usetex=True)
@@ -31,7 +32,7 @@
 
 bohr = 0.52917721
 
-cov_radii = np.loadtxt(os.path.dirname(__file__)+'/data/cov_radii.dat')/bohr
+cov_radii = np.loadtxt(find_data_file('/data/cov_radii.dat'))/bohr
 
 colors = {1: (0.8, 0.8, 0.8),3:(0,0.75,0.75),11:(0,0.75,0.75),19:(0,0.75,0.75),37:(0,0.75,0.75),5:(0.78,0.329,0.1176),7:(0,0,1),
           6:(0.25,.25,.25), 8: (1, 0, 0),9:(0,1,0),17:(0,1,0),35:(0,1,0),16:(1,1,0),13:(0.68,0.229,0.1176),31:(0.58,0.15,0.07),15:(0,0,0.8),33:(48/255,139/255,229/255)}
@@ -46,7 +47,7 @@
     colors[i] = (0,1,1)
 
 try:
-    with open(os.path.dirname(__file__)+'/data/colormaps.dat') as f:
+    with open(find_data_file('/data/colormaps.dat')) as f:
         t = f.read()
         t = t.replace("'",'')
         s = t.split()