About

This is a tutorial for installing the WannierTools code on TinkerCliffs, which loosely follows the installation instructions provided on the WannierTools website: Setting up

Instructions

1. Navigate to your desired folder (ex: a "Code" folder in your TinkerCliffs home directory) and run the following command :

git clone https://github.com/quanshengwu/wannier_tools.git

2. Once this has finished downloading, navigate into the source directory:

cd wannier_tools/src/

3. You will need to load the following modules:

module load arpack-ng/3.9.0-foss-2023a
module load imkl/2024.2.0                                                 
module load intel-compilers/2024.2.0
module load intel/2024a                            

4. Create the installation makefile:

cp Makefile.intel-mpi-with-ARPACK Makefile

5. Open the makefile using Vim (or your prefered text editor),

vim Makefile

and change the lines starting with "F90=" and "ARPACK=" to the following:

F90= mpiifort -fpp -DMPI -fpe3 -O3 -DARPACK -DINTELMKL -diag-disable=10448
ARPACK=/apps/easybuild/software/tinkercliffs-rome/arpack-ng/3.9.0-foss-2023a/lib/libarpack.so

This will make sure that make finds the correct ARPACK and uses the correct Fortran compiler.

6. With the makefile set up, you can now run the make command:

make

7. Go to the directory where the compiled binary files are installed and print out the full path:

cd ../bin/; pwd

Save the output of the "pwd" command for the next step.

8. Finally, add WannierTools to your path. Open your .bashrc file:

vim ~/.bashrc

and add the following line:

export PATH=/your/installation/path/wannier_tools/bin:$PATH

(You will need to change the path "/your/installation/path/wannier_tools/bin" to the directory structure you obtained in the previous step).