Abel Carreras

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

pointgroup. Python library to determine the point group of molecular geometries

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

symgroup. Continuous symmetry measures of molecular structures

dynamics. Simple classical molecular dynamics code using custom potentials

VQEmulti. Quantum computing algorithms for quantum chemistry

gromorg. A python GROMACS interface for MD simulations of organic molecular crystals

WFNSYM. Continuous symmetry measures (CSM) of electronic wave function

course_design. Python

MonteModes. Classical MonteCarlo simulation using normal modes as coordinates

qchem-parsers. Python parsers repository for Q-Chem