abelcarreras

DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics

phonolammps

LAMMPS interface for phonon calculations using phonopy

PyQchem

Python interface for Q-Chem

posym

Point symmetry analysis tool for theoretical chemistry objects

cuda_functions

Python functions to calculate the FFT and autocorrelation function using GPU (Cuda)

pointgroup

Python library to determine the point group of molecular geometries

symgroup

Continuous symmetry measures of molecular structures

dynamics

Simple classical molecular dynamics code using custom potentials

gromorg

A python GROMACS interface for MD simulations of organic molecular crystals

course_design

kimonet

Kintetic Monte Carlo code to simulate exciton dynamics

qchem-parsers

Python parsers repository for Q-Chem

WFNSYM

Continuous symmetry measures (CSM) of electronic wave function

abelcarreras.github.io

Documentation website

avogadro

Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

cclib

Parsers and algorithms for computational chemistry logfiles

centralized-workflow-exercise

collision

cubesym

Continuous symmetry measures (CSM) of the electronic density from Gaussian cube file

forking-workflow-exercise

iodata

A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats

lesson_pycharm

Pycharm lesson

OpenFermion-PySCF

OpenFermion plugin to interface with the electronic structure package PySCF.

OrbitalTest

python-novice-inflammation

Software Carpentry introduction to Python for novices using inflammation data.

recipe-book-recorded

We use this repository to teach Git and also to collect some nice recipes

sc-pycharm

SimpleHartreeFock

Simple implementation of Hartree Fock method

Soot-Spirits

A simple responsive two column Jekyll theme. Great for personal blog and basic portfolio website

stacking_analysis