Comments (1)
I agree this is nice to have, but I would not add a separated table for that. As combining rules mainly (only?) make sense for Lennard-Jones, we can reuse the lj
key:
[input]
version = 1
[[pairs]]
atoms = ["A", "A"]
lj = {sigma = "... ", epsilon = ..."}
[[pairs]]
atoms = ["B", "B"]
lj = {sigma = "... ", epsilon = ..."}
[[pairs]]
atoms = ["A", "B"]
# Use previously defined parameters here
lj = {combine = "LorentzBerthelot"}
That plus #7 allow to use combining rules for all unspecified parameters:
[[pairs]]
atoms = ["*", "*"]
lj = {combine = "LorentzBerthelot"}
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