KPoints Generator

A Python package that wraps around the Java-based k-point grid generator for VASP calculations.

Installation

pip install kpoints-generator

Prerequisites

• Python 3.6+
• Java Runtime Environment (JRE)

Usage

Python API

import kpoints_generator as kpg

# Check if all prerequisites are met
success, message = kpg.check_prerequisites()
if not success:
    print(f"Warning: {message}")

# Generate a KPOINTS file in the current directory
kpoints_file = kpg.generate_kpoints(
    mindistance=0.2,  # Required parameter
    vasp_directory="./my_vasp_calculation",  # Optional, defaults to current dir
    precalc_params={  # Optional additional parameters for PRECALC
        "WRITE_LATTICE_VECTORS": "True",
        "HEADER" : "VERBOSE",
        "INCLUDEGAMMA" : "AUTO",
    },
    output_file="KPOINTS",  # Optional, defaults to "KPOINTS"
)

print(f"Created KPOINTS file at: {kpoints_file}")

Command Line Interface

The package also provides a command-line interface:

# Generate a KPOINTS file with mindistance=0.2
kpoints-generator --mindistance 0.2

# Specify a different directory
kpoints-generator --mindistance 0.2 --directory ./my_vasp_calculation

# Check if prerequisites are met without generating k-points
kpoints-generator --check

Advanced Usage

Custom PRECALC Parameters

You can specify additional parameters for the PRECALC file:

kpg.generate_kpoints(
    mindistance=0.2,
    precalc_params={
        "GAMMA": "TRUE",
        "EVENK": "TRUE",
        "KPPRA": "1000"
    }
)

PRECALC Configuration

The package includes a PRECALC_template file in the root directory that lists all available configuration options. You can use this as a reference when setting parameters for k-point grid generation.

The basic required parameter is MINDISTANCE, but many other options are available for fine-tuning the grid.

Command-line PRECALC Parameters

You can specify additional parameters for the PRECALC file through the command line:

kpoints-generator --mindistance 0.2 --precalc-param "GAMMA=TRUE" --precalc-param "EVENK=TRUE"

How It Works

This package bundles the Java-based k-point grid generator and provides a Python interface to it. Under the hood, it:

1. Creates a temporary directory
2. Copies the necessary VASP input files
3. Creates a PRECALC file with the specified parameters
4. Runs the Java program using the bundled JAR file
5. Copies the generated KPOINTS file to the target directory

License

APACHE License

Acknowledgments

This package is a wrapper around the k-point grid generator developed by the Mueller Group at Johns Hopkins University.

• GitLab original repo
• Group website