Hi, I am Mukesh Singh, a dedicated research scholar specializing in Computational Condensed Matter Physics at the Indian Institute of Technology Bombay. Computational simulation software requires carefully formatted inputs and outputs. To simplify and automate these processes, I have developed several pre-processing and post-processing tools, along with workflow automation scripts. These tools, along with my coding projects and hands-on practices, may be useful for researchers and students working in similar domains. For more details, please visit My Personal Website .
I have developed VaspWorks, a workflow framework based on Python and Bash. It automates input generation for various VASP simulations, similar to VASPkit.
🔗 Repository: VaspWorks
Additionally, the repository includes several pre- and post-processing tools:
🔗 Repository: pre_and_post_processing_dft/vasp
I have developed tools for generating Gaussian input files and extracting important quantities from output files for analysis.
🔗 Repository: Gaussian Tools
VestaPy is a Python-based automation tool for VESTA that eliminates manual work. It allows automation of:
Most operations that are manually performed in VESTA are supported. New features are continuously added.
🔗 Repository: VestaPy
RxnPy is a toolkit for studying reaction energetics and adsorption on surfaces.
🔗 Repository: RxnPy
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