A simple way to calculate Gibbs free energy from Vasp calculations

Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community

Python scripts to postprocess Quantum Espresso calclations.

An interface for ELK-Wannier90 calculations

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

AiiDA Plugin for ORCA

VASP structure relaxations bash and gnuplot scripts.

Qt interface for agate: https://github.com/piti-diablotin/agate

Tight-Binding Kernel of Objets for SpinTronics Enhanced Research

BCGP_ECI(Bayesian Constrained Gaussian Proocess model for Extrapolations in CI methods)

Hybridized distance- and contact-based hierarchical protein folding

Provides a common API that shared by some ab initio software

Workflow for the calculation of osmotic transport coefficients from enhanced sampling simulations

The Sampa group at USP's Institute of Physics studies electronic, structural, magnetic, and transport properties in nanostructured materials, focusing on quantum confinement effects in semiconductor nanowires, carbon and BN nanotubes, metallic wires, and chemically absorbed molecules on metallic surfaces, using ab initio calculations based on DFT.

This package could handle the interaction with Quantum ESPRESSO software

Software for processing Mayer bond orders.

WIEN2k and Wannier90 Python Package

Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

Clean yet flexible MSc thesis template (developed in LaTeX via Sublime Text 3) intended for computational chemists

Docker image for DFT and MD codes