NEasy is a VASP_Linux_environment-friendly tool to simplify NEB calculations by providing an accessible interface for various computational tasks. This repository contains the necessary scripts and tools to perform calculations like image generation, interpolation, and image-dependent pair potential (IDPP) calculations.
Under developement...(14th Nov 2023)
- Image Maker
- Pre-calculator (Under development)
- Image render and display (Under development)
- Advanced Image Generator (Under development)
- Clone the repository to your local machine.
- Install the necessary dependencies (if required).
- Run the main script to launch the NEasy tool.
Run the main script to launch the NEasy tool. The tool will display an ASCII art-based menu with different options:
Choose the appropriate option based on the desired calculation. Follow the prompts to input the required files and parameters.
- ASE (Atomic Simulation Environment)
- Numpy
- POVRAY Install using SUDO if you have permission(local computer, colab etc) - takes few seconds https://wiki.povray.org/content/HowTo:Install_POV or follow the instruction (Linux) if you are using NEasy in Burning Server - takes few munutes https://wiki.povray.org/content/HowTo:Install_POV
Feel free to open an issue or submit a pull request for any bug fixes, improvements, or new features. If you find NEasy helpful, consider buying the developer a cup of coffee!