opt-einsum

Last released Sep 26, 2024

Path optimization of einsum functions.

qcportal

Last released Jul 9, 2024

A distributed compute and database platform for quantum chemistry.

qcfractal

Last released Jul 9, 2024

A distributed compute and database platform for quantum chemistry.

qcengine

Last released Jun 25, 2024

A compute wrapper for Quantum Chemistry.

qcelemental

Last released Jun 21, 2024

Core data structures for Quantum Chemistry.

pymbar

Last released Mar 21, 2024

Python implementation of the multistate Bennett acceptance ratio (MBAR) method

qikpropservice

Last released Mar 10, 2022

API wrapper CLI and library for MolSSI QikProp as a Service

mmic

Last released Oct 1, 2021

cmselemental

Last released Oct 1, 2021