abelcarreras Goto Github PK

abelcarreras.github.io

Documentation website

aiida-registry

Find plugins for AiiDA

aiida-vasp

aiida_extensions

Plugins and workflows for AiiDA

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

course_design

cubesym

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

cuda_functions

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

dbaiida_web

dynamics

Simple classical molecular dynamics code using custom potentials

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

forking-workflow-exercise

gromorg

A python GROMACS interface for MD simulations of organic molecular crystals

iodata

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

iqmol

IQmol is an open source molecular editor and visualization package

kimonet

Kintetic Monte Carlo code to simulate exciton dynamics

lesson_pycharm

Pycharm lesson

mogli

simple visualization of molecules in python

montemodes

Classical MonteCarlo simulation using normal modes as coordinates

openfermion-pyscf

OpenFermion plugin to interface with the electronic structure package PySCF.

orbitaltest

phonolammps

LAMMPS interface for phonon calculations using phonopy

phonondb_extract

pointgroup

Python library to determine the point group of molecular geometries

posym

Point symmetry analysis tool for theoretical chemistry objects

pyqchem

Python interface for Q-Chem

python-novice-inflammation

Software Carpentry introduction to Python for novices using inflammation data.