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Hello! I encountered an issue when trying to use an hybrid pair_style (overlay in my case but I checked with others and the problem remains).
After defining my pair_style and pair_coeff as:
pair_style: "hybrid/overlay coul/long 11.0 eam/alloy"
pair_coeff: ["* * eam/alloy /path/to/myfile elt1 elt2","* * coul/long "]
calphy fails to load both potentials I want to overlay and only writes the first. The simulation then stops with an error "Pair hybrid sub-style coul/long is not used (src/pair_hybrid.cpp:604)".
I think I have an idea of where the problem might be but I am not 100% sure.
I think that before the command
if self.fix_potential_path:
self.pair_coeff = self.fix_paths(self.pair_coeff)
there should be a _pair_coeff_names.append(pc_split[0]) for pc in self.pair_coeff: in the same fashion that it is done above for the pair_styles.
To sum up, what I think is missing is a for loop that would loop the strings contained in the pair_coeff command.
I am no expert and new to the package so I might just be wrong.
Anyway thanks for the package, it is a great tool!
The text was updated successfully, but these errors were encountered:
@UnaiAizpu Thanks for reporting. Unfortunately hybrid overaly cannot be used at the moment, since calphy also uses overlay internally which leads to issues. Fixing this is in the pipeline.
Hello! I encountered an issue when trying to use an hybrid pair_style (overlay in my case but I checked with others and the problem remains).
After defining my pair_style and pair_coeff as:
pair_style: "hybrid/overlay coul/long 11.0 eam/alloy"
pair_coeff: ["* * eam/alloy /path/to/myfile elt1 elt2","* * coul/long "]
calphy fails to load both potentials I want to overlay and only writes the first. The simulation then stops with an error "Pair hybrid sub-style coul/long is not used (src/pair_hybrid.cpp:604)".
I think I have an idea of where the problem might be but I am not 100% sure.
I think that before the command
if self.fix_potential_path:
self.pair_coeff = self.fix_paths(self.pair_coeff)
there should be a _pair_coeff_names.append(pc_split[0]) for pc in self.pair_coeff: in the same fashion that it is done above for the pair_styles.
To sum up, what I think is missing is a for loop that would loop the strings contained in the pair_coeff command.
I am no expert and new to the package so I might just be wrong.
Anyway thanks for the package, it is a great tool!
The text was updated successfully, but these errors were encountered: