Installation
The source code is compiled using the provided Makefile in the source directory. The package has been tested under Linux with the Intel Fortran compiler.
Required Libraries
To compile and run SHARP Pack, the following external libraries must be installed: BLAS, LAPACK, and FFTW3.
Compilation Steps
Clone the SHARP Pack 2.0 source code from the GitHub repository:
$ git clone https://github.com/fashakib/SHARP_pack_2.git
Once the package has been downloaded, navigate to the directory containing the source codes:
$ cd SHARP_pack_2/source
Open the
Makefileand update the library paths to point to your installed libraries. For example, edit the lines:LIBPATH = -L/path/to/blas \ -L/path/to/lapack \ -L/path/to/fftw3
Note
Make sure to replace
/path/to/...with the correct installation paths on your system.Compile the code by running:
$ makeUpon successful compilation, the
bin/directory will contain the main executable,sharp.x, and the auxiliary executables,average.x, andaverage2db.x. To verify, run:$ ls ../bin/sharp.x
Add the
bindirectory to yourPATHfor convenience:export PATH=$PATH:/path/to/SHARP_pack_2/bin
Now the SHARP Pack is ready to run RPSH simulations.
Attention
When using SHARP Pack, please cite the following papers:
Limbu and F. A. Shakib, Software Impacts 19, 100604 (2024).
Limbu and F. A. Shakib, J. Phys. Chem. Lett. 14, 8658–8666 (2023).