1. Quick Guide
Warning
Please consult the installation page for a description of the caveats for the quick installation at Installation.
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.
Add the License File
Download the
license.lic
file from the Nanoacademic Portal.On Linux, save it in:
$HOME/.nanoacademic/RESCU
On Windows, place it in:
C:\Users\<YourUsername>\.nanoacademic\RESCU
Warning
If the license is placed in a different location, the user have to specify the RESCU_LICENSE_PATH variable
Matlab Compiler Runtime (MCR)
Please download MATLAB Compiler Runtime.
Windows: version 2019b
Linux: version 2020a
Once downloaded, follow the installation instructions included in the package. By default, the location of the MATLAB Compiler Runtime should be
/usr/local/MATLAB/MATLAB_Runtime/v98
, include the additional paths at the environment variable$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.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 folderrescu_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
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 folderRESCU_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.
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"
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 (
$HOME/rescu_bin
) to the PATH variable. Open the shell configuration file (e.g.~/.bashrc
) in a text editor and add the lineexport PATH="$HOME/rescu_bin:$PATH"
; save the file, then apply the changes by runningsource ~/.bashrc
. Finally, verify by typingrescu
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 typerescu
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.