vaspc 0.1.3

A package to run multiple VASP-related Python scripts

README.md

vaspc

A lightweight package for VASP input file generation.

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✨ Overview

vaspc is a simple and efficient tool designed to assist users in generating VASP input files (POTCAR, INCAR, POSCAR) with minimal effort. It automates file conversion, potential selection, and input parameter setup, making it easier to prepare computational chemistry simulations.

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🚀 Installation

pip install vaspc

Ensure that vaspc is installed in your Python environment before proceeding.

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📌 Usage

Step 1: Navigate to the Directory Containing Your CIF File

cd /path/to/your/cif/files

Step 2: Run vaspc

vaspc

This will automatically:

• Convert your CIF file to POSCAR
• Generate an optimized INCAR
• Assemble the required POTCAR

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🔧 Features

✅ Automatic CIF to POSCAR conversion ✅ Interactive POTCAR selection (if needed) ✅ Predefined INCAR templates for different calculation types ✅ Simple CLI-based execution

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📂 File Output

After running vaspc, you will get the following files in your working directory:

/your/cif/files/

│── POSCAR │── INCAR │── POTCAR

These files are ready to be used in VASP calculations.

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⚙ Dependencies

vaspc requires the following packages:

• ase (Atomic Simulation Environment)

Dependencies are automatically installed with pip install vaspc.

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👨‍💻 Contributing

We welcome contributions! If you find a bug or have an idea for improvement, feel free to submit an issue or a pull request.

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📄 License

This project is licensed under the MIT License .