Open JPchico opened 2 years ago
Something else that comes as a result of this is that the pair_coeff
probably needs to be added to the potential_parameters
, in someway like this
potential_parameters = {
'pair_coeff': {
'Al': ['1*2', '2'],
'Si': ['*', '*'],
}
}
One would need to check that the atoms defined there are present in the given potentials, or otherwise raise a warning.
In general for the dynamic inputs part one needs to have the following
pair_style
pair_coeff
should be set to * *
This is going to be something to be discussed in a post-release patch, as it is not critical right now and it should not affect other cases when one is using only one potential file.
In the current implementation in the develop branch only one potential can be given for a calculation.
This limits the flexibility of what can be done with the plugin. However, applying a "potential family" like is done in the DFT codes is not possible due to the number of possible potentials that exist. Hence another solution is needed.
One would need to add a
dynamical namespace
for the potential so that one allows more than one entry, while also specifying which potential acts over which atom type.