DebUsSy DFA Suite Files

********* DebUsSy-Suite_vX **********

---- WINDOWS SYSTEMS ----

** SOFTWARE REQUIREMENTS

1. python (https://www.python.org/)  v <= 3.0 (v.3.0 not compatible!!)
2. wxpython (download wxPython3.0-win32-3.0.2.0-py27.exe from 
https://sourceforge.net/projects/wxpython/files/wxPython/3.0.2.0/  (location
C:\Python27\Lib\site-packages if asked)
3. numpy (to install it: open the Windows  Command Prompt and type C:\Python27\python.exe –m pip install numpy)
4. matplotlib (to install it: open the Windows  Command Prompt and type C:\Python27\python.exe –m pip install matplotlib)
5. Java, for running jmol, distributed with the software (www.java.com)

In order to check if the python libraries are properly installed, type from a Windows Command Prompt:
C:\Python27\python
>>import matplotlib
>>import numpy
>>import wx 
if you don’t receive any message, it means that everything is properly installed. 

** INSTALLATION & RUN

Pre-built binaries (64bit systems only) are distributed, compiled with mingw64 (for 32bit systems please contact us):

1. SAVE and EXTRACT the Debussy_v2.2_WIN.rar file, downloaded from the sourceforge website, under C:\ 
   (this program location is mandatory, for any issue with that please contact us). 
2. Two parallel folders will appear: 
    C:\cygwin64\bin             containing the Windows *dll 
    C:\cygwin64\DEBUSSY_v2.2    containing the DebUsSy binaries, GUI and launcher
3. ADD  "C:\cygwin64\bin" to your user PATH environmental variable 
(check e.g. here https://www.computerhope.com/issues/ch000549.htm according to your Windows version)
NB. Please be careful: if you delete any existing entry, you may mess up your PATH string 
    and you could seriously compromise your computer!       
4. Open the folder C:\cygwin64\DEBUSSY_v2.2 and double click on the debussy-suite_GUI.bat
  for launching the Graphical User Interface of the DebUsSy Suite.
   (if your default Python is not located in C:\Python27 please edit properly the bat file) 

NB. Some antivirus might block the program execution, if so, please add the path C:\cygwin64\DEBUSSY_v2.2\bin
    at the antivirus exceptions. 

NNB. During the DebUsSy execution the use of any path or folder with blank spaces is not allowed! 
     Please use the symbol _ (underscore) instead!


----  UNIX SYSTEMS (MacOSX & Linux) ----

** SOFTWARE REQUIREMENTS

1. gcc ( v. >= 4.7 )
2. gfortran ( v. >= 4.7 )
3. python (  v <= 3.0 compatible with architecture and Platform, v.3.0 not compatible!! )
4. numpy ( latest version available, compatible with architecture, Platform and Python version)
6. matplotlib (v >= 2.0.0 strongly recommended) 
7. wxpython ( v 3.0.X strongly recommended  ) 
8. Java, for running jmol, distributed with the software (www.java.com)

On Linux systems the installation procedure is distribution-dependent.
On Debian-like systems (including Ubuntu family) to install a package one may do (on a linux terminal):
i) apt-cache search <package-name> (to find out the exact package name)
ii) apt-get install <package-name> (to download and install the package)

On MacOSX systems:
1. & 2. Depending on software version (to know it, click on the top-left Apple, then on "About this Mac")
if v. <= 10.6.8 the best choice is probably using Macports with the following command through a terminal window:
- sudo port selfupdate
- sudo port install gcc47 +gfortran
if v. >= 10.7 you can alternatively get the compiled binaries at the following address:
http://hpc.sourceforge.net/
and follow the installation instructions therein.

Once gcc and gfortran are installed it is convenient to check whether they are properly linked.
On Linux and MacOSX systems, on a terminal window type:
> which gcc
the output will be an absolute path:
> <yourpath1>
to know whether this is pointing to the desired compiler:
> ls -l <yourpath>
the output will be the absolute path to your active compiler, it is not sure this is already
pointing to e.g. gcc4.7
You then have to discover where gcc4.7 have been installed (absolute path), once you know, you type:
> ln -f -s <gcc4.7with_absolute_path> <yourpath1>

Repeat the same procedure for gfortran and g++.

If you do not plan to install the GUI part, this is enough. 

3. Python is usually factory installed but the existing version is not necessarily the fully developed version (see www.python.org)
These can be found at the official Python webpages, see below. 
Please install the architecture and platform compatible packages; for the MacOSX platform it is usually convenient to install *dmg packages:
 
Python: http://www.python.org/download/
NumPy: http://sourceforge.net/projects/numpy/files/NumPy/
Matplotlib: http://matplotlib.org/downloads.html (v >= 2.0.0 strongly recommended)
wxPython: http://www.wxpython.org/download.php (for 64-bit MacOSX v. >= 10.6.8 and Python running in 64-bit mode the best choice is perhaps the development
version: http://downloads.sourceforge.net/wxpython/wxPython2.9-osx-2.9.4.0-cocoa-py2.7.dmg)

After installing python from www.python.org, you can also use the Python Package Index (pip) to install 
numpy and matplotlib, by typing from a terminal:
   sudo pip install <lib>


In order to check if the python libraries are properly installed, type from terminal:
python
>>import matplotlib
>>import numpy
>>import wx
if you don’t receive any message, it means that everything is properly installed. 

** INSTALLATION & RUN

Go to the DebUsSy_v* (the asterisks marks the version number) folder and do:
i) ./install_debussy_v* 
(where the asterisk marks the number version)
or if you plan to install in /usr/local:
ii) sudo ./install_debussy_v*

depending on your installation folder/type of choice superuser (sudo) credentials may be required, 
in particular to compile the "external libraries" (LAPACK, LCREF, NLOPT)

At the end of the installation procedure you will (should) find the Suite binaries files in
"<your_installation_folder>/bin" along with the GUI launcher (debussy-suite_gui)


In case the installation folder was different from the default one "/usr/local/", 
the command list might have automatically been updated, to be sure please have a look at
the installation output and/or open the .bashrc or .profile file in your home folder 
where you might find a line like: PATH=<your_installation_folder>/bin:$PATH, if not see below
(depending on which one i sin use, look at the installation output, such info should have
 been printed out).
You should then type ". .bashrc" or ". .profile" in a terminal.
 
To run any of the Suite's programs in batch mode you can simply type the program name

____________
*) add the installation folder to you "path" 
(the default one "/usr/local" is usually already included)
assuming a bash shell, add the following line to the file .bashrc (or .profile) 
in your home directory

export PATH=<your_installation_folder>/bin:$PATH

save and quit, relaunch the terminal or type: ". .profile" or ". .bashrc"

GOOD LUCK!