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1. DynaPhoPy DynaPhoPy Public

   Phonon anharmonicity analysis from molecular dynamics

   Python 117 52

2. phonolammps phonolammps Public

   LAMMPS interface for phonon calculations using phonopy

   Python 84 26

3. PyQchem PyQchem Public

   Python interface for Q-Chem

   Python 21 7

4. posym posym Public

   Point symmetry analysis tool for theoretical chemistry objects

   Python 19 5

5. cuda_functions cuda_functions Public

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

   Cuda 10 2

6. gromorg gromorg Public

   A python GROMACS interface for MD simulations of organic molecular crystals

   Python 2 2