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automated_qmc_workflows

Depository of scripts used for automated Quantum Monte Carlo calculations

casino-python

Automatization scripts for CASINO using python

heisenberg_mapper

Simple extension of the HeisenbergMapper module in pymatgen that allows any nearest neighbors

jarvis_leaderboard

This project provides benchmark-performances of various methods for scientific applications using the datasets available in JARVIS-Tools databases.

li-batteries

mae_density

Calculates magnetic anisotropy energy (MAE) density

ml_andrew_ng

Machine learning assignments in Andrew Ng's course in Coursera

myscripts

Script library mainly about chemical physics.

nexus_training

Collection of training material for Nexus development and use

ocp

https://opencatalystproject.org/

openatom-1

Scalable Car-Parrinello MD in Charm++

pyqmc

Python library for real space quantum Monte Carlo

pyscf

Python module for quantum chemistry

qmc-dft-python

Educational code for Density Functional Theory and Quantum Monte Carlo with Python

qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

quacc_ks

Quacc is a flexible and extensible platform for high-throughput computational materials science and quantum chemistry.

scalapack_examples_cpp

Simple scalapack example routines written in C++

spinwave

Linear spinwave calculator for spin collinear systems