#!/bin/bash

# Description: Run BoltzTraP2 locally on workstation

# Activate the shared group environment
source /data/boltztrap/boltztrap2_env/bin/activate

# (Optional) Print BoltzTraP2 help to verify installation
# btp2 -h

# Interpolate band structure from vasprun.xml (adjust path as needed)
# btp2 -vv interpolate -m 3 /path/to/vasprun-folder

# Calculate transport properties from 100 K to 1700 K in 100 K steps
btp2 -vv integrate interpolation.bt2 100:1700:100

# Deactivate environment
deactivate