shivupa

1D_schrodinger_python

cclib

Parsers and algorithms for computational chemistry logfiles

cclib-ci

cclib ci docker images

chem_braket

cq_dev_apptainer

A simple recipe to create an apptainer image for the CQ Dev project

csgo_autoexec

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.

block2-preview

Efficient parallel quantum chemistry DMRG in MPO formalism

Catch2

A modern, C++-native, header-only, test framework for unit-tests, TDD and BDD - using C++11, C++14, C++17 and later (or C++03 on the Catch1.x branch)

cclib-data

Computational chemistry logfiles used as regression tests by cclib

doctest

The fastest feature-rich C++11/14/17/20 single-header testing framework for unit tests and TDD

etb

Even tempered basis

h5cpp

C++ wrapper for the HDF5 C-library

highfiveh5easyquestion

iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

libmsym

molecular point group symmetry lib

minimal_doctest

A minimal project the uses CMake to install and use doctest

minimal_enzymead

mrchem

MultiResolution Chemistry

naive-hci

A naive implementation of heat-bath selected CI

openqcschema

Periodic table, physical constants, and molecule parsing for quantum chemistry.

paper2

Second paper about cclib

pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

pyscf

Python module for quantum chemistry

qcmaquis

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

qp2

Quantum Package : a programming environment for wave function methods

QuantumEnvelope

spectra

A header-only C++ library for large scale eigenvalue problems

taco

The Tensor Algebra Compiler (taco) computes sparse tensor expressions on CPUs and GPUs

tequila

Rapid development of novel quantum algorithms