EXPO2014 installation

Hardware and software environment

EXPO2014 is built utilizing OpenGL for three-dimensional molecular visualization and GTK for the graphic user interface. All binary packages are pre-compiled by using the Intel Fortran Composer XE 2013 and the GNU C++ compiler. Expo2014 runs on the most popular operating systems: Windows, Apple’s Mac OS and some Linux distributions.

On Windows platforms

Both 32- and 64-bit versions of EXPO2014 are available for Windows. They were tested on Windows 10/8/7, Vista and XP.

To get the 32-bit or 64-bit version of EXPO2014 for Windows, download the file expo-ddmmyy_install.exe or expo-ddmmyy-x64_install.exe from

http://www.ba.ic.cnr.it/softwareic/expo/expo2014-download/

Note that the 32-bit version of EXPO2014 can also be used on 64-bit Windows. To install the software, double click on the downloaded file and follow the instructions.

The program can be launched by double click on the icon of EXPO2014

Mac OS X

The Mac OS X version of EXPO2014 runs on Mac OS X 10.5 (Leopard), Mac OS X (Snow Leopard), Mac OS X 10.7 (Lion), OS X 10.8 (Mountain Lion) . The program was not tested on on Mac OS X 10.4 (Tiger) or older.

The Mac OS X version is contained in a file .dmg with a disc image format.

1. Download the file .dmg from http://www.ba.ic.cnr.it/content/expo2014-download

2. Double-click the .dmg file to mount it. A new Finder window containing the EXPO2014‘s icon should appear.

3. Open a new Finder window and then drag the program EXPO2014 over the “Applications” in the left side of window.

To do cleaning:

  • Close any Finder Windows
  • Eject the disk image (not the .dmg file).
  • Delete the .dmg file by dragging it to the trash.

In order to add EXPO2014 to the dock, follow these steps:

  • Open up a new Finder window
  • Click on “Applications”.
  • Locate the EXPO2014’s icon.
  • Drag the icon to your Dock, and drop it wherever you like.

EXPO2014 can be launched by Double click on the icon of EXPO2014.

On Linux platforms

Installing from binary package

Debian and Red Hat RPM packages are available via the download page.

For Ubuntu 14.01. LTS and subsequent versions install the GDebi package installer

sudo apt install gdebi

Run the following command to install the debian package expo_xxxx.deb using GDebi

sudo gdebi expo XXXX.deb

Alternatively you can run the following commands:

sudo dpkg -i expo XXXX.deb  
sudo apt -f install

For Fedora 23 and subsequent versions enter the command:

sudo dnf install expo_XXXX.rpm

For Centos install the EPEL package, running the following command:

sudo yum install epel-release

Then install the binary package:

sudo yum install expo XXXX.rpm

If your operating system is not listed above and you are having trouble installing EXP02014, contact us.

EXP02o14. can be launched by

1. Double click the icon of the EXPO2o14. icon

2. Type the expo command. Read the section command line usage for more details.

Compiling from source

  • Install build tools and graphic development packages

Most Linux distributions come with the core set of development tools already installed but if not, you will need to install the following packages via the appropriate package manager: autoconf program which writes configure scripts, automake program which writes Makefiles, g++ C++ compiler from the GNU compiler collection, libopenbabel.

Fortran compiler compliant with Fortran 95 standard is required: EXPO has been written and tested using the Intel Fortran Compilers (IFORT) but if the IFORT is not available, GNU Fortran (Gfortran) could be also used.

Expo requires development files for gtk+ library, Mesa OpenGL utility library. The name of the  libraries could be slightly different depending on your GNU/Linux distribution. The names of the  packages is reported for some tested distribution.

Debian distributions: libgtk2.O-dev, libgll-mesa-dev, libglul-mesa-dev, libcurl4-gnutls-dev
RedHat distributions: gtk2-devel-…. . , mesa-libGL-devel-…. . , mesa-libGLU-devel-…. . , libcurl-devel-….
Mandriva: libgtk+2 .O-devel, libmesagll-devel, libmesaglul-devel, libcurl-devel Suse: gtk2-devel, mesa-devel, libcurl-devel

On Ubuntu 14.04 LTS and subsequent versions all these dependencies can be installed running the  following command:

sudo apt install g++ automake autoconf gfortran libcurl4-gnutls-dev libgtk-3-dev libgl1-mesa-dev libopenbabel-dev

On Fedora 2.3 and subsequent versions run:

sudo dnf install gcc-c++ automake gcc-gfortran libcurl-devel gtk3-devel openbabel-devel

On Centos 7 run:

sudo yum install epel-release  
sudo yum install gcc-c++ automake gcc-gfortran libcurl-devel gtk3-devel openbabel-devel

On Centos 6 run:

sudo yum install epel-release  
sudo yum install gcc-c++ automake gcc-gfortran libcurl-devel gtk2-devel openbabel-devel
tar xvfz expo-v.yy.mm.tar.gz
cd expo-v.yy.mm
./configure  
make 
sudo make install

Only last step actually requires the superuser rights. Executable files will be stored in destination_directory/bin and additional files will be stored in destination_directory/share where the default destination_directory is /usr/local. Add the option –prefix=your_destination_directory to ./configure to define a different installation directory. E.g.,  to install software in your home directory, you could use ./configure –prefix=/home/corrado  (if /home/corrado is the home directory) or –prefix=”$HOME”, then of course make and make install.
Be sure that the destination_directory/bin is in the PATH. For more information read the file INSTALL in the expo directory.

Command line usage

When typing the expo command, you can supply different types of input file

Type the following command in a command line:

expo merca.exp merca.out

This command will start EXPO2014 running the expo input file merca.exp and generating the output file merca.out.

The output file may be omitted:

expo merca.exp

or simply

expo

In addition, EXPO2014 can read crystal structures from different types of file (e.g. *.cif) . You can supply the name of the crystal structure file on the command line, and EXPO2014 will open the file when it starts, e.g.

expo paracetamol_best1.cif   

You can also type the name of a powder diffraxtion data file (e.g. *.xy, *.dat)

expo merca.xy

Use the option -help to display a brief help message, showing the main command-line options

expo -help

On a Windows PC run EXPO2014 simply typing expo, the environmental variable PATH must be set to include absolute path of the directory where EXPO2014 is placed.

On Linux, if the program has been installed from source files (file expo_v.yy.mm.tar.gz) create a symbolic link with ln -s of EXPO2014 in a directory where environment variable path is set, or declare the path with the shell command export PATH=destination_directory/bin:$PATH, destination_directory is the directory where EXPO2014 was installed.

Configuration files are stored in the folder .expo in the $HOME directory: C:\Users\username for most people on Windows systems and /home/username/ on Linux.

Running examples

Test structures can be found in the folder examples. On Windows platform this folder is typically located in C:\Users\username\share\expo\examples and on linux operating system in installation_dir/share/expo/examples (e.g., /usr/local/share/expo/examples). To run the program select the test structures by means of the menu File > Load Examples

Click on  on the toolbar to perform the steps of structure solution.

Three test structures are supplied and described in the section Tutorials.