Installation_vasp

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....

November 11, 2024 · 2 min · 395 words · Kai Luo

Installation of NWCHEM on Debian

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....

September 20, 2024 · 3 min · 445 words · Kai Luo