Is your feature request related to a problem? Please describe.
A frequently request is to implement a way to calculate phonon dispersion from an MD trajectory. This type of calculation has been implemented in LAMMPS https://docs.lammps.org/fix_phonon.html
Describe the solution you'd like
The LAMMPS solution requires the user to label every single atom in the system and assign each one of them to the correct cell replica in the supercell. We should aim at least at providing an initial guess of this mapping, with an option of editing it further.
Additional context
Some additional discussion with the users will be necessary to determine if MDANSE is supposed to output just the dynamical matrix, or if it should also produce the phonon dispersion curves, phonon density of states, or other properties.
Is your feature request related to a problem? Please describe. A frequently request is to implement a way to calculate phonon dispersion from an MD trajectory. This type of calculation has been implemented in LAMMPS https://docs.lammps.org/fix_phonon.html
Describe the solution you'd like The LAMMPS solution requires the user to label every single atom in the system and assign each one of them to the correct cell replica in the supercell. We should aim at least at providing an initial guess of this mapping, with an option of editing it further.
Additional context Some additional discussion with the users will be necessary to determine if MDANSE is supposed to output just the dynamical matrix, or if it should also produce the phonon dispersion curves, phonon density of states, or other properties.