Access to the FrechetCellFilter, which is used by default, which changes a few numerical values slightly compared to the ExpCellFilter.
Atoms.arrays no longer appears to be populated when get_potential_energy is run. This would be changed anyway via #176 (note: further conflicts will be added, as we'll need to change calc.results for info)
~Minor conflicts will also need to be resolved with #179 where we import filters.~ (rebased)
Resolves #178
Changes required are:
FrechetCellFilter, which is used by default, which changes a few numerical values slightly compared to theExpCellFilter.Atoms.arraysno longer appears to be populated whenget_potential_energyis run. This would be changed anyway via #176 (note: further conflicts will be added, as we'll need to changecalc.resultsforinfo)~Minor conflicts will also need to be resolved with #179 where we import filters.~ (rebased)