A build recipe for Multiwfn on MacOS

A comprehensive guide to the tools used in ComCatLab

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Many-body dispersion library

A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.

The Fireworks Workflow Management Repo.

A simple, robust and flexible just-in-time job management framework in Python.

Parsers and algorithms for computational chemistry logfiles

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

Solvation model for the plane wave DFT code VASP.

Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

A Python library for electronic structure pre/post-processing

Modern, extensible Python project management

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the exascale era.

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Python script to plot periodic trends as a heat map over the periodic table of elements

Enhanced cookiecutter template for Python libraries.

Library for Bayesian error estimation functionals for use in density functional theory codes