Abel Carreras's repositories
phonolammps
LAMMPS interface for phonon calculations using phonopy
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
qchem-parsers
Python parsers repository for Q-Chem
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.
lesson_pycharm
Pycharm lesson
OpenFermion-PySCF
OpenFermion plugin to interface with the electronic structure package PySCF.
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
SimpleHartreeFock
Simple implementation of Hartree Fock method
Soot-Spirits
A simple responsive two column Jekyll theme. Great for personal blog and basic portfolio website