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catmap

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

cclib

Parsers and algorithms for computational chemistry logfiles

cookiecutter-pylibrary

Enhanced cookiecutter template for Python libraries.

cookiecutter-pypaper

A Cookiecutter template for a Python library-based paper.

custodian

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

dos-plotter

utilities for plotting density of states

fireworks

The Fireworks Workflow Management Repo.

hatch

Modern, extensible Python project management

mypy-upgrade

automatic error suppression for mypy

openbabel

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

overreact

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

periodic_trends

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

pyprocar

A Python library for electronic structure pre/post-processing

pysqa

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

python-no-name

python-no-name-paper

An example package created with cookiecutter-pypaper.

quacc

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

ugognw

vasp-infrared-intensities

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