luizfcpe

Creating a new compute command for the virial-velocity correlation function

2

**Summary** I would like to suggest the creation of a new compute command which calculates the virial-velocity correlation function. It should be possible to implement it by modifying the compute...

Problem with phonopy, cp2k_input_tools and transitions

4

I have found an error message when building supercells with atomic displacements using a combination of phonopy (2.23.1, 2.24.1, 2.24.2), cp2k_input_tools (0.9.1, 0.8.2, 0.7.2, 0.6.0, etc) and transitions (0.8.11, 0.7.2,...