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List of pair_coeff not read #158

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UnaiAizpu opened this issue Oct 18, 2024 · 1 comment
Open

List of pair_coeff not read #158

UnaiAizpu opened this issue Oct 18, 2024 · 1 comment
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enhancement New feature or request

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@UnaiAizpu
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UnaiAizpu commented Oct 18, 2024

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!
Capturecalphy

@srmnitc
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srmnitc commented Oct 18, 2024

@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.

@srmnitc srmnitc added the bug Something isn't working label Oct 18, 2024
@srmnitc srmnitc added enhancement New feature or request and removed bug Something isn't working labels Nov 6, 2024
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