Pinned

1. DynaPhoPy DynaPhoPy Public

   Phonon anharmonicity analysis from molecular dynamics

   Python 107 49

2. phonolammps phonolammps Public

   LAMMPS interface for phonon calculations using phonopy

   Python 74 23

3. PyQchem PyQchem Public

   Python interface for Q-Chem

   Python 20 7

4. posym posym Public

   Point symmetry analysis tool for theoretical chemistry objects

   Python 12 4

5. cuda_functions cuda_functions Public

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

   Cuda 9 1

6. gromorg gromorg Public

   A python GROMACS interface for MD simulations of organic molecular crystals

   Python 2 2