1. Quick Guide

Warning

Please consult the installation page for a description of the caveats for the quick installation at Installation.

  1. Obtain the RESCU Code

    Download the binary package version (MCR files) of RESCU code from the Nanoacademic Portal into a local directory, for example, $HOME/rescu_bin.

    Fig. 1.1 An example of MCR versions of RESCU.

  2. Add the License File

    Download the license.lic file from the Nanoacademic Portal.

    • On Linux, save it in:

      $HOME/.nanoacademic/RESCU

    • On Windows, place it in:

      C:\Users\<YourUsername>\.nanoacademic\RESCU

    Warning

    If the license is placed in a different location, the user have to specify the RESCU_LICENSE_PATH variable

  3. Matlab Compiler Runtime (MCR)

    Please download MATLAB Compiler Runtime.

    Once downloaded, follow the installation instructions included in the package. By default, the location of the MATLAB Compiler Runtime should be /usr/local/MATLAB/MATLAB_Runtime/v98, include the additional paths at the environment variable $LD_LIBRARY_PATH, as follows:

    MCRROOT=/usr/local/MATLAB/MATLAB_Runtime/v98
export LD_LIBRARY_PATH=$MCRROOT/runtime/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MCRROOT/bin/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MCRROOT/sys/os/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MCRROOT/extern/bin/glnxa64:$LD_LIBRARY_PATH

    Note

    On a Windows machine the MCR is usually installed at C:\Program Files\MATLAB\MATLAB Runtime\v97 and The MATLAB Runtime installer for Windows automatically sets the library path during installation. If not, please, consult the MATLAB Help Center to properly to set the PATH environment variable permanently.

  4. Configuration for Linux

    Everything you need to start your application is included in the the bash script rescu.sh. Please note that this script defines the two environment variables specified at step #2 and #3. If you changed them for something custom, please remove the respectives lines from this bash script. The package also contains a test folder rescu_test/ which contains input files designed to try the software.

    You should then be able to run the executable through this bash script by navigating inside the rescu_test folder and using this command:

    ../rescu.sh scf.input

  5. Configuration for Windows

    Everything you need to start your application is included in the the PowerShell script rescu.ps1. Please note that this script defines the two environment variables specified at step #2 and #3. If you changed them for something custom, please remove the respectives lines from this script. The package also contains a test folder RESCU_EXAMPLES/ which contains input files designed to try the software.

    You should then be able to run the executable through this bash script by navigating inside the RESCU_EXAMPLES folder and using this command:

    ../rescu.ps1 -i scf.input

    Note

    RESCU is unfortunately not supported on MacOS.

  6. Verifying Installation

    Navigate to the folder where the RESCU binary is located, open a terminal (or Command Prompt on Windows), and run the program. If the installation is successful, you will see the following message:

    **********************************************************************
Some on-line help information
**********************************************************************
For information about the command line flags, type
   "rescu --flag"
For information about all input parameters (including command-line
   flags), type
   "rescu --parameter"
To check the meaning of a given parameter, or search for a parameter
   whose name contains a given string, e.g., 'control', type
   "rescu --parameter ? atom"
For information about all available atomic orbital basis, type
   "rescu --basis"

  7. Adding rescu binary to System PATH for Easy Access

    Please, follow this process to ensure that the rescu binary can be executed from anywhere in your system.

    • Linux: add the binary directory path ($HOME/rescu_bin) to the PATH variable. Open the shell configuration file (e.g. ~/.bashrc) in a text editor and add the line export PATH="$HOME/rescu_bin:$PATH"; save the file, then apply the changes by running source ~/.bashrc. Finally, verify by typing rescu to check if the command is recognized.

    • Windows: navigate to “Edit environment variables of your account” from the Start menu and click “Environment Variables.” Under “System Variables,” find and edit the Path variable. Add the full directory path to rescu/bin (e.g., C:\Users\<YourUsername>\rescu_bin) by clicking “Edit.” Save the changes, restart your Command Prompt and type rescu to verify if the command is recognized

Important

Users can build RESCU from source with OpenMPI (parallelization), LibXC (exchange-correlation functionals), ScaLAPACK/LAPACK (linear algebra), and FFTW libraries. Installation instructions, including compiler flags and dependencies, are detailed in the Cluster Installation section documentation.