The official repository for the AiiDA code

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

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

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

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

Computational Chemistry Workflows

Fast, flexible tools to simplify scientific Python

simplified cellranger for long-read data

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

Minimal working examples applying Finite Element Method with Firedrake framework

Scripts to prepare and analyze molecular dynamics simulations

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.

Tools for simplifying daily work with the AiiDA workflow engine

This program Solves Poisson 2D equation using Finite element method.

Physics-informed neural network for 2-D Poisson problems.

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

Advanced crack tip field characterization using conjugate work integrals

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