Py3 compatibility

.travis.yml

@@ -2,8 +2,14 @@ language: bash
 before_install: sudo apt-get install python-tk
 
 language: python
-python: 2.7
-install: python2 setup -t
+python: 
+  - 2.7
+  - 3.5
+  - 3.9
+install:
+  - python --version
+  - pip install coverage
+  - python setup -t
 
 services:
   - xvfb
@@ -12,4 +18,9 @@ before_script:
   - "export DISPLAY=:99.0"
   - sleep 3 # give xvfb some time to start
 
-script: ./run
+script:
+  - python run
+  - coverage run -m unittest discover
+
+after_success:
+  - bash <(curl -s https://codecov.io/bash)

LICENSE

@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2018 Hernan Chavez Thielemann
+Copyright (c) 2018-2021 Hernan Chavez Thielemann
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

README.md

@@ -1,6 +1,6 @@
-
-python 2.7: [![Build Status](https://travis-ci.org/hernanchavezthielemann/GRO2LAM.svg?branch=27ene19)](https://travis-ci.org/hernanchavezthielemann/GRO2LAM)
+python 2.7 & 3.5-3.9: [![Build Status](https://travis-ci.com/hernanchavezthielemann/GRO2LAM.svg?branch=py3_compatibility)](https://travis-ci.com/hernanchavezthielemann/GRO2LAM)
 
+python 2.7 & 3.5-3.9: [![Build Status](https://travis-ci.org/hernanchavezthielemann/GRO2LAM.svg?branch=py3_compatibility)](https://travis-ci.org/hernanchavezthielemann/GRO2LAM)
 # GRO2LAM
    Gromacs to Lammps simulation converter
 

lib/grotolam.py

@@ -3,6 +3,7 @@
 from lib.misc.version import __version__
 from lib.misc.file import write_file
 from lib.gui.main_gui import launch_gui
+from lib.misc.display import show
 
 class Grotolam(object):
     def __init__(self, master=None):
@@ -27,14 +28,14 @@ def grotolam_launcher():
     ''' at this point this is just the name, quite deceptive ;) 
         maybe <run> can call directly the GUI in the future,
         but this handles the library'''
-    print '\n'+' '*20+__version__+'\n'
+    show( '\n' + ' '*20 + __version__ + '\n')
 
     launch_gui()
 
 def grotolam_launcher_test():
 
-    print '-'*21+'  TESTING  '+'-'*21+'\n\n'
-    print '\n'+' '*20+__version__+'\n'
+    show( '-'*21 + '  TESTING  ' + '-'*21 + '\n\n')
+    show( '\n' + ' '*20 + __version__ + '\n')
     launch_gui( True)
 
     #conv_data, ckbuttons, solva_tags,_quit_flag_ = launch_gui()

lib/gui/conversion_gui.py

@@ -7,13 +7,13 @@
 #///    Packages and globals definitions are here   ///
 #------------------------------------------------------
 
-from Tkinter import Frame, Label, StringVar, Button # , IntVar
+from lib.gui.tk_lib import Frame, Label, StringVar, Button # , IntVar
+from lib.gui.tk_lib import bottom_hline_deco, format_dec, Drop_Down_List
+from lib.gui.tk_lib import createmenubar, create_entry, get_entriesvalue
+from lib.gui.custom_row import File_Entry
 
-from tk_lib import bottom_hline_deco, format_dec, Drop_Down_List
-from tk_lib import createmenubar, create_entry, get_entriesvalue
-from custom_row import File_Entry
-
-from lib.misc.warn import print_dec_g, pop_wrg_1, pop_err_1
+from lib.misc.display import show_in_green, show
+from lib.misc.warn import pop_wrg_1, pop_err_1
 from lib.misc.file import check_file, check_in_file
 
 from lib.handling.gromacs import extract_gromacs_data, get_ffldfiles
@@ -59,7 +59,7 @@ def create_conversion_gui(self):
         _atomstyle_ = 'full'
 
         data_cont = self.master._convert_['setup']
-        if data_cont <> []:
+        if data_cont != []:
             _autoload_ = data_cont[0]
             eg_files = data_cont[1:-1]
             _atomstyle_ = data_cont[-1]
@@ -125,7 +125,7 @@ def create_conversion_gui(self):
         ######     END CONSTRUCTION SITE  -> PACK OUTSIDE #########
 
         if self.master.test:
-            print 'Seeing main gro2lam converter GUI'
+            show( 'Seeing main gro2lam converter GUI')
             self.after(2000, self.test_hook  )
 
     def atomstyle( self):
@@ -186,7 +186,7 @@ def autoloadstuff(self):
         #_autoload_ = self.objt_c[0].get()
         main_top_file = self.objt_c[2].get()
 
-        if self.autoload_buffer <> main_top_file:
+        if self.autoload_buffer != main_top_file:
         #    self.autoload_buffer = _autoload_
             self.autoload_buffer = main_top_file
             aux_cont, nonerr_flag = get_ffldfiles( main_top_file )
@@ -219,9 +219,9 @@ def load_top_file( self, *args ):#event=None,
         in order to avoid the the waving experienced with a first "''"
         in the entry an if is inside 
         '''
-        #print args
-        if self.objt_c[2].get() <> '':
-            #print ( self.objt_c[2].get())
+        #show( args
+        if self.objt_c[2].get() != '':
+            #show( ( self.objt_c[2].get())
 
             self.autol_b.configure( state = 'normal')
             for i in [2, 3, 4]:
@@ -252,7 +252,7 @@ def getdata_and_convert(self):
 
             data_cont = self.master._convert_['setup']
             root_folder = '/'.join(data_cont[1].split('/')[:-1]+[''])
-            print( 'Root folder: {}'.format( root_folder) )
+            show( 'Root folder: {}'.format( root_folder) )
 
             sim_data, _flags_ = extract_gromacs_data( data_cont[1:-1],
                                                      _autoload_)
@@ -279,7 +279,7 @@ def getdata_and_convert(self):
                     flag_done_ = False
 
             if flag_done_:
-                print_dec_g( 'Data file generated as "data.gro2lam"' )
+                show_in_green( 'Data file generated as "data.gro2lam"' )
 
                 self._convertdata_ = sim_data
                 self._convertdata_['filename'] = data_fnam

lib/gui/custom_row.py

@@ -2,9 +2,9 @@
 #    By Hernan Chavez Thielemann
 __author__ = 'Hernan Chavez Thielemann <hchavezthiele at gmail dot com>'
 
-from Tkinter import Entry, Button, Frame, StringVar
-from tk_lib import format_dec
-from popup import FilePopUp
+from lib.gui.tk_lib import Entry, Button, Frame, StringVar, format_dec
+from lib.misc.display import show
+from lib.gui.popup import FilePopUp
 
 
 class File_Entry(Frame):
@@ -85,8 +85,8 @@ def browsefile(self, entry, ext=None):
         '''Browse a file <button> action binder'''
 
         pop = FilePopUp( master = self)
-        if ext<>None and isinstance(ext, tuple):
-            #print '--- ', ext, type(ext)
+        if ext != None and isinstance(ext, tuple):
+            #show( '--- ', ext, type(ext)
             pop.filetypes['filetypes'] = ext #(("All","*"),) # 
         filepath = pop.getfilepath()
 
@@ -98,8 +98,8 @@ def browsefile(self, entry, ext=None):
             entry.xview_moveto(1)
         except:
             if filepath not in [ '', ()]:
-                print "Could not open File: ", filepath
-                print exc_info()[1]
+                show( "Could not open File: ", filepath)
+                show( exc_info()[1])
 
     def setter(self, value):
 

lib/gui/main_gui.py

@@ -9,15 +9,12 @@
 from os.path import dirname, realpath
 from sys import exit
 
-from Tkinter import Tk, Frame, Label, TclError, PhotoImage
-
-from conversion_gui import Conversion
-from script_gui import Script_GUI
-from run_gui import Run_GUI
-
-from popup import AboutPopUp
-from tk_lib import createmenubar
-
+from lib.gui.tk_lib import Tk, Frame, Label, TclError, PhotoImage, createmenubar
+from lib.gui.conversion_gui import Conversion
+from lib.gui.script_gui import Script_GUI
+from lib.gui.run_gui import Run_GUI
+from lib.gui.popup import AboutPopUp
+from lib.misc.display import show
 from lib.misc.warn import wrg_3
 from lib.misc.file import run_command
 from lib.misc.version import __version__
@@ -74,23 +71,23 @@ def swapbody(self, _pbody_):# checked ok 16/09 -----------WF
             this, because it is just a "small" overlapping I gess
         '''
 
-        if self.prevailing_body <> _pbody_:
+        if self.prevailing_body != _pbody_:
             if self.body == None:
                 self.body = self.create_conversion_gui()
 
             else:
                 self.body.destroy()
 
                 if _pbody_==1:
-                    print 'Swapping to gro2lam converter GUI'
+                    show( 'Swapping to gro2lam converter GUI')
                     self.body = self.create_conversion_gui()
 
                 elif _pbody_==2:
-                    print 'Swapping to input script generator GUI'
+                    show( 'Swapping to input script generator GUI')
                     self.body = self.create_script_gui()
 
                 elif _pbody_==3:
-                    print 'Swapping to run script GUI'
+                    show( 'Swapping to run script GUI')
                     self.body = self.create_run_gui()
 
                 else:
@@ -136,9 +133,9 @@ def launch_gui( started = False):
         Main GUI constructor
     '''
 
-    print wrg_3('Before you start, make sure there are no comments',
+    show( wrg_3('Before you start, make sure there are no comments',
                 '(;) in the middle of a line of the input GROMACS files.',
-                'Data after this symbol are not taken into account.')
+                'Data after this symbol are not taken into account.') )
 
     MasterWin = Tk()
     prompt = Gro2Lam_GUI( master= MasterWin, test = started)# xl_App
@@ -165,15 +162,16 @@ def launch_gui( started = False):
     ws = MasterWin.winfo_screenwidth() # width of the screen
     hs = MasterWin.winfo_screenheight() # height of the screen
     # calculate x and y coordinates for the Tk root window
-    x = (ws/6) - (w/2)
-    if x <100:
+    x = int( (ws/6.0) - (w/2.0))
+    if x < 100:
         x = 100
-    y = (hs/3) - (h/2)
-    if y< 40:
+    y = int( (hs/3.0) - (h/2.0))
+    if y < 40:
         y = 40
-
+
+    #show([ws, hs, w, h, x, y] )
     prompt.MAINVERTEX = [ws, hs, w, h, x, y]
-    #print MAINVERTEX
+    show( prompt.MAINVERTEX, v = 4)
     # set the dimensions of the screen 
     # and where it is placed
     MasterWin.geometry('{:d}x{:d}+{:d}+{:d}'.format( *prompt.MAINVERTEX[2:]))
@@ -188,15 +186,15 @@ def launch_gui( started = False):
 
 def showlicence():
 
-    print 'Opening licence file'
-    command = 'gedit ./lib/docs/COPYING'#
-    run_command(command)
+    show( 'Opening licence file')
+    command = 'gedit ./lib/docs/LICENSE'#
+    run_command( command)
 
 def launch_about( _master_window_):
 
-    print 'Launching about'
+    show( 'Launching about')
 
-    title_txt = ' '*17+'ABOUT GROTOLAM'
+    title_txt = ' '*10+'ABOUT GROTOLAM'
 
     pop = AboutPopUp(master = _master_window_,
                      title = title_txt,
@@ -205,7 +203,7 @@ def launch_about( _master_window_):
 
 def showuserman():
 
-    print 'Opening readme file'
+    show( 'Opening readme file')
     command = 'gedit ./lib/docs/README.md'#
     run_command(command)