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Support device-specific SKALA OneDFT model lookup #206

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Support device-specific SKALA OneDFT model lookup #206

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20 changes: 19 additions & 1 deletion src/xc_integrator/integrator_util/onedft_util.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -52,8 +52,26 @@ std::string map_model(const std::string& model, torch::DeviceType device) {
} else if (model == "LDA") {
return model_path + "/lda.fun";
} else if (model == "SKALA") {
GAUXC_GENERIC_EXCEPTION("To use the Skala functional, specify a local checkpoint path.");
const std::string install_path = std::string(GAUXC_ONEDFT_MODEL_PATH_INSTALL);
std::vector<std::string> search_paths;
search_paths.push_back(model_path);
if (std::filesystem::exists(install_path) && install_path != model_path) {
search_paths.push_back(install_path);
}
for (const auto& path : search_paths) {
if (device == torch::kCUDA && std::filesystem::exists(path + "/skala-1.1-cuda.fun")) {
return path + "/skala-1.1-cuda.fun";
}
if (std::filesystem::exists(path + "/skala-1.1.fun")) {
return path + "/skala-1.1.fun";
}
}
GAUXC_GENERIC_EXCEPTION("To use the Skala functional, install skala-1.1.fun or specify a local checkpoint path.");
} else {
const std::string install_path = std::string(GAUXC_ONEDFT_MODEL_PATH_INSTALL);
if (std::filesystem::exists(install_path + "/" + model)) {
return install_path + "/" + model;
}
GAUXC_GENERIC_EXCEPTION("Model " + model + " not found in " + model_path);
}
}
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