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