Windows:

  • Download and install Java Runtime Environment (JRE) 1.8 from https://java.com/en/download/ if not already installed.
  • Unzip the compressed file.
  • If you have downloaded the ready-to-use version: Run (double click) the .exe program -> Specify a workspace folder where all projects will be put in as subfolders. -> The paths on the top of the program should be green. You are ready to go.
  • If you have downloaded only the core program, either replace the old .exe program or run and specify the paths on top.

Linux:

  • Download Java Runtime Environment (JRE) 1.8 from https://java.com/en/download/. Choose the Linux or Linux x64 version (not rpm).
  • Unzip the compressed folder and put it where you want to place it.
  • There is no need of installation. You don’t need root permission.
  • Optional: for convenience, add the following lines to ~/.bashrc file, so that you can directly run java command without having to specify the full path. After this, close and restart the terminal.  (JAVA_HOME=/path-to-java/jre1.8.0_261, export PATH=$PATH:$JAVA_HOME/bin)
  • Open the terminal, run the following command to run the program (change the jar name according to the file you downloaded): java -Dprism.forceGPU=true -jar quantumVITAS-0.2.0.jar
  • Specify a workspace folder where all projects will be put in as subfolders.
  • Configure the paths on the top, and you are ready to go if they are green. For linux, there is no ready-to-use quantum espresso bundled. Please download that from the official website. For ubuntu, you can try “sudo apt-get install -y quantum-espresso” command.

Upgrade

  • Download the core program only (a few megabytes) and replace the old core program. That’s it!

Pseudopotential libraries:

  • The pseudopotential libraries used by quantumVITAS have special folder structure that is necessary to be recognized by the program:
  • — pseudoPotLibs
  •   |– pseudo_dojo_ONCVPSP_v0.4
  •   |– SSSP_v1.1
  •   |– PSlibrary_v1.0.0
  • Only the name of the root folder (pseudoPotLibs) can be freely changed. Do not change the names of the subfolders.
  • PSlibrary is not included by default due to its large size. You can however easily download it from tools and put it inside pseudoPotLibs.
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