Pinned Repositories
course_design
cuda_functions
Python functions to calculate the FFT and autocorrelation function using GPU (Cuda)
dynamics
Simple classical molecular dynamics code using custom potentials
DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
gromorg
A python GROMACS interface for MD simulations of organic molecular crystals
phonolammps
LAMMPS interface for phonon calculations using phonopy
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
symgroup
Continuous symmetry measures of molecular structures
abelcarreras's Repositories
abelcarreras/DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
abelcarreras/phonolammps
LAMMPS interface for phonon calculations using phonopy
abelcarreras/PyQchem
Python interface for Q-Chem
abelcarreras/posym
Point symmetry analysis tool for theoretical chemistry objects
abelcarreras/cuda_functions
Python functions to calculate the FFT and autocorrelation function using GPU (Cuda)
abelcarreras/symgroup
Continuous symmetry measures of molecular structures
abelcarreras/pointgroup
Python library to determine the point group of molecular geometries
abelcarreras/dynamics
Simple classical molecular dynamics code using custom potentials
abelcarreras/gromorg
A python GROMACS interface for MD simulations of organic molecular crystals
abelcarreras/course_design
abelcarreras/kimonet
Kintetic Monte Carlo code to simulate exciton dynamics
abelcarreras/qchem-parsers
Python parsers repository for Q-Chem
abelcarreras/WFNSYM
Continuous symmetry measures (CSM) of electronic wave function
abelcarreras/abelcarreras.github.io
Documentation website
abelcarreras/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.
abelcarreras/cclib
Parsers and algorithms for computational chemistry logfiles
abelcarreras/centralized-workflow-exercise
abelcarreras/collision
abelcarreras/cubesym
Continuous symmetry measures (CSM) of the electronic density from Gaussian cube file
abelcarreras/forking-workflow-exercise
abelcarreras/iodata
A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats
abelcarreras/lesson_pycharm
Pycharm lesson
abelcarreras/OpenFermion-PySCF
OpenFermion plugin to interface with the electronic structure package PySCF.
abelcarreras/OrbitalTest
abelcarreras/python-novice-inflammation
Software Carpentry introduction to Python for novices using inflammation data.
abelcarreras/recipe-book-recorded
We use this repository to teach Git and also to collect some nice recipes
abelcarreras/sc-pycharm
abelcarreras/SimpleHartreeFock
Simple implementation of Hartree Fock method
abelcarreras/Soot-Spirits
A simple responsive two column Jekyll theme. Great for personal blog and basic portfolio website
abelcarreras/stacking_analysis