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Issue with volume-stoichiometry regularisation scheme #337

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nfragapane opened this issue Feb 4, 2025 · 4 comments
Open

Issue with volume-stoichiometry regularisation scheme #337

nfragapane opened this issue Feb 4, 2025 · 4 comments
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@nfragapane
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Using volume-stoichiometry regularisation scheme for a RSS workflow gives me this error. Haven't seen this before using linear-hull scheme?

@nfragapane nfragapane changed the title Issue with volume-stoichiometry data preprocessing scheme Issue with volume-stoichiometry regularisation scheme Feb 4, 2025
@nfragapane nfragapane added the bug Something isn't working label Feb 4, 2025
@JaGeo
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JaGeo commented Feb 4, 2025

@nfragapane Thank you!

what autoplex version are you running? Have you been using the branch in #307?

@nfragapane
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No, the original 0.0.7 used for the paper

@JaGeo
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JaGeo commented Feb 4, 2025

Please talk to @YuanbinLiu about this as I haven't tested this specific version for producing data. We have only discovered a bug in subsequent versions.

@YuanbinLiu
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@nfragapane, the linear-hull scheme is applicable to all systems. As for the volume-stoichiometry regularization scheme, we have tested it on binary systems with different stoichiometries, and it has worked well. But we have not specifically tested it on non-stoichiometric ternary systems. Thank you for reporting this issue, and we will look into it.

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