vasp_manager

Cli app for creating and submitting VASP job by SLURM.

Installation

Compile and install with:

git clone https://github.com/mjhong0708/vasp_manager.git
cargo install --path .

Or, download binary in release tab.

Setup

The following steps are required to setup 1vasp_manager`:

Set environment variable POTCAR_PREFIX_PATH
Setup VASP executable binaries

Set environment variable `POTCAR_PREFIX_PATH`

The environment variable POTCAR_PREFIX_PATH is used to locate POTCAR files and generating POTCAR automatically with respect to given POSCAR. VASP POTCAR files are usually locates as following example:

POTCAR_PBE
├── Ac
├── Ag 
...
├── Zn_sv_GW
├── Zr_sv
└── Zr_sv_GW

Then, the environment variable POTCAR_PREFIX_PATH should be set to the full path of 'POTCAR_PBE' directory, for example, $HOME/.local/POTCAR_PBE. In this case, add the following line to your ~/.bashrc or ~/.zshrc:

export POTCAR_PREFIX_PATH=$HOME/.local/POTCAR_PBE

and restart your shell (or run source ~/.bashrc).

Setup VASP executable binaries

vasp_manger expects VASP executable binaries to be located in $HOME/.local/VASP/bin following hierarchy:

$HOME/.local/VASP/bin
├── 5.4.4
│   ├── vasp_std
│   ├── vasp_gam
│   ├── vasp_vtst_std
│   └── vasp_vtst_gam
├── 6.3.1
│   ├── vasp_std
│   ├── vasp_gam
│   ├── vasp_vtst_std
│   └── vasp_vtst_gam
...

So, in order to get vasp_manager working, you need to setup your VASP executable binaries like above. If you cannot copy or move binaries because of permission issue, you can just create symbolic link to them.

Usage

Run vasp_manager with --help option to see usage.