Pinned

1. normal-mode-displacer normal-mode-displacer Public

   Displace atomic coordinates along molecular normal modes.

   Python 5 5

2. aixrd aixrd Public

   Matlab ab initio x-ray diffraction code for Molpro

   MATLAB 2 2

3. Python xyz file reader Python xyz file reader

   1

   import numpy as np

   2

   3

   def read_xyz(self, fname):

   4

       """Read a .xyz file"""

   5

       with open(fname, "r") as xyzfile:

4. quantics-spectra quantics-spectra Public

   Read quantics output and gwpcentres files to generate xyz files and quantum chem input files.

   Python 1

5. using-vcham using-vcham Public

   How to use VCHam - a program to calculate the vibronic coupling Hamiltonian.

   1