There are 1 repository under abinitio-simulations topic.
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
AiiDA Plugin for ORCA
Qt interface for agate: https://github.com/piti-diablotin/agate
BCGP_ECI(Bayesian Constrained Gaussian Proocess model for Extrapolations in CI methods)
Tight-Binding Kernel of Objets for SpinTronics Enhanced Research
Hybridized distance- and contact-based hierarchical protein folding
Workflow for the calculation of osmotic transport coefficients from enhanced sampling simulations
Provides a common API that shared by some ab initio software
This package could handle the interaction with Quantum ESPRESSO software
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.
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