Debian

Following the instructions Below you find the installation instructions:. Move the WIEN2k-tar(.gz) file(s) into a (new) directory (eg. WIEN2k_24) which will become your $WIENROOT directory, uncompress the package using tar -xvf WIEN2k_24.1.tar (skip this if you downloaded files separately) gunzip *.gz chmod +x ./expand_lapw ./check_minimal_software_requirements.sh This will check Linux for necessary and optional software like: tcsh, fortran compiler, fftw, .... If the required software cannot be found on your system, it does not make sense to continue with the installation....

Following the instructions on Perturbo. Installation of hdf5 wget https://support.hdfgroup.org/releases/hdf5/v1_14/v1_14_5/downloads/hdf5-1.14.5.tar.gz tar xvf hdf5-1.14.5.tar.gz cd hdf5-1.14.5/ CC=mpicc CXX=mpiicx FC=mpiifx ./configure –prefix=/opt/hdf5 –enable-fortran make -j 4 make install ls /opt/hdf5/ bin include lib Install QE 7.2 git clone https://github.com/QEF/q-e.git cd q-e git checkout qe-7.2 Following Intel Compilers with MPI: ./configure F90=ifx CC=mpiicx CFLAGS=-O3 FFLAGS=-O3 MPIF90=mpiifx --with-hdf5=/opt/hdf5 One thing I had trouble is that the latest 2025 version does not have ifort in, so I have to cheat it a bit by using early version using soft link...

Before we do it, we assume that Intel oneapi toolkit has been correctly installed and activated using source /opt/intel/oneapi/setvars.sh. Installation using Intel oneapi toolkit Show the file structure of the vasp package $ tree -L 1 . ├── arch ├── bin ├── build ├── makefile ├── makefile.include ├── README.md ├── src ├── testsuite └── tools 7 directories, 3 files Copy the makefile_include given in the arch directory to the top directory....

Installation using gcc and gfortan Below is a brief diary for my attempted installation of NWCHEM on my Debian desktop. The latest version of NWCHEM can be found on Github at https://github.com/nwchemgit/nwchem As the first, use git to pull down the latest repo, git clone https://github.com/nwchemgit/nwchem.git Here I chose version 7.2.2 so I switched to it using git checkout v7.2.2-release Then install needed libraries for NWCHEM or install them manually. In this case, I chose the former to facilitate the process....