EXPO is built utilizing OpenGL for three-dimensional molecular visualization and Qt 6 for the graphic user interface. Expo runs on the most popular operating systems: Windows, Apple’s Mac OS and some Linux distributions.
64-bit versions of EXPO is available for Windows. It was tested on Windows 10/11.
To get the 64-bit version of EXPO2014 for Windows, download the file expo-ddmmyy_install.exe from
http://www.ba.ic.cnr.it/softwareic/expo/expo2014-download/
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 EXPO
Installing from binary package
Debian and Red Hat RPM packages are available via the download page.
For Ubuntu 22.04 LTS (jammy) install all the required dependencies:
sudo apt-get update sudo apt-get install gfortran qt6-base-dev libopenbabel7 openmpi-bin
Run the following command to install the debian package expo_xx.yy.zz-jammy_amd64.deb
dpkg -i expo2-xx.yy.zz-jammy_amd64.deb
The name of the EXPO executable is expo.
If your operating system is not listed above and you are having trouble installing EXP02014, contact us.
EXPO can be launched by
1. Double click the icon of the EXPO 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: cmake, C++ and Fortran compilers, Open Babel library, Open MPI library.
Fortran compiler compliant with Fortran 95 standard is required: EXPO has been written and tested using the Intel Fortran Compilers (ifort, mpiifort) but if the IFORT is not available, GNU Fortran (gfortran, mpifort) could be also used.
On Ubuntu 22.04 LTS (jammy) all these dependencies can be installed running the following commands:
sudo apt-get update sudo apt-get install cmake build-essential gfortran libgl1-mesa-dev qt6-base-dev libopenbabel-dev libopenmpi-dev
On Ubuntu 23.10 (mantic) and subsequent versions all these dependencies can be installed running the following commands:
sudo apt-get update sudo apt-get install cmake build-essential gfortran qt6-base-dev libopenbabel-dev libopenmpi-dev
On Fedora 40 all these dependencies can be installed running the following commands:
sudo dnf install cmake gcc-c++ gcc-gfortran qt6-qtbase-devel openbabel-devel openmpi-devel
To use the OpenMPI compiler (mpifort) and mpirun on Fedora, you need to load the OpenMPI module:
source /etc/profile.d/modules.sh module load mpi/openmpi-x86_64
- Get the sources and make the executables
Download the file expo2-xx-yy-zz.tar.gz from www.ba.ic.cnr.it/softwareic/expo/expo2014-download/
Navigate to the directory where you downloaded the tarball and extract it using the following command:
tar xvzf expo2-xx-yy-zz.tar.gz cd expo2-xx-yy-zz
Configure EXPO using CMake with the following command:
cmake -B build -S . -DCMAKE_Fortran_COMPILER=mpifort
You can specify the Fortran compiler during configuration using the -DCMAKE_Fortran_COMPILER option. Replace mpifort with the desired compiler name:
- gfortran for the GNU Fortran compiler
- mpiifort for an MPI-enabled Intel Fortran compiler
- ifort (or the specific Intel compiler executable name) for Intel Fortran compilers
Download and install Intel Fortran compilers from the Intel oneAPI website if you choose to use them: https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html.
Compile EXPO using the following command:
cmake --build build -j4
The -j4 flag specifies the number of parallel threads to use for compilation. You can adjust this number according to your system’s capabilities.
Install EXPO using the following command:
sudo cmake --install build
This will install EXPO into the system’s default installation directory, which is typically /usr/local/ on most Linux systems.
Optional Installation with Custom Prefix:
To install EXPO to a non-standard location, use the -DCMAKE_INSTALL_PREFIX option during the CMake configuration step:
cmake -B build -S . -DCMAKE_Fortran_COMPILER=mpifort -DCMAKE_INSTALL_PREFIX=/your/custom/installation/path cmake --build build -j4 cmake --install build
This will install EXPO to the specified /your/custom/installation/path directory.
Running EXPO
Once EXPO is installed, you can run it from the command line using the following command:
expo
To run EXPO from the command line, the EXPO executable must be in your PATH environment variable. If you installed EXPO to the default location (/usr/local/), it should already be in your PATH. However, if you installed EXPO to a different location, you will need to add that directory to your PATH. You can add the following line to the shell configuration file (e.g., .bashrc for Bash), replacing <destination_directory> with the actual directory where EXPO was installed:
export PATH=<destination_directory>/bin:$PATH
This line adds the <destination_directory>/bin directory (which likely contains the EXPO executable) to your PATH.
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
If you are using the MPI compiled version of expo read the section dedicated to the parallel execution.
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.