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argo-workflows

Workflow engine for Kubernetes

ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

biodepot-workflow-builder

:computer: GUI for creating bioinformatics workflows from :whale: Docker containers:

chemoton

geometric

Geometry optimization code that includes the TRIC coordinate system

ketcher

Web-based molecule sketcher

n8n

Free and open fair-code licensed node based Workflow Automation Tool. Easily automate tasks across different services.

nglview

Jupyter widget to interactively view molecular structures and trajectories

nwchem

NWChem: Open Source High-Performance Computational Chemistry

openmolcas

The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

orange3

🍊 :bar_chart: :bulb: Orange: Interactive data analysis

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

qcelemental

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

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qmflows

This library tackles the construction and efficient execution of computational chemistry workflows

serenity

The release-only repository of the subsystem focused quantum chemistry code Serenity

sparrow

torchani

Accurate Neural Network Potential on PyTorch

xtb

Semiempirical Extended Tight-Binding Program Package

xtb-python

Python API for the extended tight binding program package