The official repository for the AiiDA code

PyTensor allows you to define, optimize, and efficiently evaluate mathematical expressions involving multi-dimensional arrays.

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

ReproZip is a tool that simplifies the process of creating reproducible experiments from command-line executions, a frequently-used common denominator in computational science.

Generative Pre-Trained Physics-Informed Neural Networks Implementation

Crack Analysis Tool in Python (CrackPy) - automatic detection and fracture mechanical analysis of (fatigue) cracks using digital image correlation

Fast, flexible tools to simplify scientific Python

An introduction to computer science as a tool to solve real-world analytical problems using Python 3.5.

Solutions to the complete set of assignment problems which I did while crediting Computational Physics course by Prof. Manish Jain at IISc, Physical Sciences department on 2019

simplified cellranger for long-read data

Tools for simplifying daily work with the AiiDA workflow engine

Computational Chemistry Workflows

Fast and robust smoothing of gridded data in multiple dimensions using the discrete cosine transform.

Minimal working examples applying Finite Element Method with Firedrake framework

A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

Scripts to prepare and analyze molecular dynamics simulations

A tool for building crystal lattice models with distance-dependent neighbor interactions.

python scripts to analyze and plot petrological data

UCSD Bioinformatics on Coursera

This repository contains a simple particle physics simulation that demonstrates the behavior of particles with gravitational effects. The simulation is implemented using Pygame for visualization and PyOpenGL for rendering.