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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.
The text was updated successfully, but these errors were encountered:
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.
JPchico
changed the title
Multiple potentials for a calculation
✨ Multiple potentials for a calculation
May 18, 2023
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.The text was updated successfully, but these errors were encountered: