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Luthaf
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Mar 12, 2026
| auto requested_inputs = mta_data->model->run_method("requested_inputs"); | ||
| for (const auto& ivalue: requested_inputs.toList()) { | ||
| auto options = ivalue.get().toCustomClass<metatomic_torch::ModelOutputHolder>(); | ||
| const auto& quantity = options->quantity().c_str(); |
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this should be the ivalue.key, not the physical quantity
| std::vector<double> peratom_cache_; | ||
| std::vector<double> peratom_array_cache_; | ||
| int n_samples = 0; | ||
| int n_components = 0; |
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n_properties as well or can this be resized during the simulation?
| } else { | ||
| error->all(FLERR, "the model requested an unsupported dtype '{}'", mta_data->capabilities->dtype()); | ||
| } | ||
| auto system = this->system_adaptor->system_from_lmp( |
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this should deal with requested inputs directly
| auto output_components = output_block->components(); | ||
| ResultKind kind = RESULT_NONE; | ||
| n_samples = output.size(0); | ||
| n_components = output.size(1); |
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the output might not have components, or more than one component dimension
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