1. DOS_plotter.py

To plot Partial and Total Density of States (PDOS/TDOS) from VASP outputs with spin filtering and d-band center option.

Features

• Optional d-band center vertical line (user input, can be skipped)
• PDOS plotting with spin filter (spin up/down)
• Clean plots without Fermi level line
• Customizable color schemes and interactive color picker
• Bandgap detection and reporting

Requirements

• vaspkit (required for generating PDOS/TDOS files if not present)
• Python & Python packages: matplotlib, numpy, pyyaml

Recommendation

• Install PyQt5 for enhanced Matplotlib interactivity and more plotting options:

Usage

• Run the script with: python DOS_plotter.py
• use help command for detailed instructions on plotting options

Ref: https://github.com/nishantaMishra/ OR https://github.com/nishantaMishra/BatteryInformatics/tree/main/DOS-plots/PDOS

3. wait_run.sh

Automated VASP job submission script with file upload verification.

Features

• Waits for a specified initial duration before starting file checks
• Monitors a target file (e.g., WAVECAR) and waits until it reaches the expected size
• Checks file size at regular intervals, configurable by the user
• Submits the VASP job automatically via sbatch when the file is ready
• Can bypass interactive submission wrappers by providing automated answers ('y', 'n') to prompts

Configuration

Set the variables at the top of the script:

• FILE: The file to monitor (default: WAVECAR)
• EXPECTED_SIZE: The expected size of the file in bytes
• WAIT_INITIAL: Initial wait time before starting checks (e.g., 1m, 30m, 1h)
• WAIT_LOOP: Time to wait between checks in seconds (e.g., 60 for 1 minute)

Usage

Run the script with: bash wait_run.sh