DEV: Structure generation methods
Develop different methods for structure generation and setup a framework in HiPhive
to easily add new methods.
The problem we're having with rattle is that it generates structures which have large forces (high energies) due to their being no restriction on how small an interatomic distance can be become.
Tasks
-
Setup a framework in HiPhive
for structure generation -
Add the simplest generation method (rattle) to illustrate how it works -
Add the constrained-mc-rattle method -
Make a TODO for constructing displacements via harmonic eigenvectors and amplitudes -
Add simple integration tests
Edited by Erik Fransson