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qc_scripts

Scripts organised by category

qc_seamm

The core of the SEAMM environment and graphical interface.

qcjson

JSONs for computational chemistry

qclobot

Orchestration software for canonical Kohn-Sham molecular orbital calculation of proteins

qcmaquis

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

qcmpodmrg

An MPO-based DMRG code for Quantum Chemistry

qcoreutils

Utilities for generating entos Qcore input files and app tests, with the current focus on periodic xTB

qcpy

Automation of quantum chemistry programs via python

qcschema

A Schema for Quantum Chemistry

qcsh

Provides a collection of quantum chemistry utility scripts.

qctoolkit

Quantum Chemistry Tool Kit

qcxms

Quantum mechanic mass spectrometry calculation program

qe-espresso-t

Notes and tutorials on density functional theory calculation using Quantum Espresso.

qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)

qe-tools

A set of useful tools for Quantum ESPRESSO

qforce

qforce_examples

qiskit-nature

Qiskit Nature is an open-source, quantum computing, framework for solving quantum mechanical natural science problems.

qm

Code to accompany the paper "Comment on 'A new parametrizable model of molecular electronic structure'"

qm-augmented_gnn

qmbasisconvert

Scripts to convert quantum chemical basissets

qmc-lttc-2023

LTTC Winter school 2023

qmc-snakemake-workflow

Rules for CASINO tasks

qmc_algorithms

Scripts and supporting material to validate QMC codes

qmcchem2

QMC=Chem version 2

qmckl

Quantum Monte Carlo Kernel Library

qmckl_bench

qmckl_gpu

Test repository for a dedicated QMCkl GPU library

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

qmcpack_workshop_2019

QMCPACK Users Workshop 2019