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Luthaf
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Mar 12, 2026
| } 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
Temp2 A (at least) compilable versiron of `compute metatomic`
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Summary
This PR aims to allow lammps to use
AtomisticModelsto compute propertiesUsage
compute <ID> <group-ID> metatomic <model_path> <property_name> quantity <quantity_name> unit <unit> per_atom <on/off> device <device> check_consistency <on/off> extensions_directory <extensions_directory> shape <scalar/vector> <vector_shape if shape == vector> types <type1> <type2> ...Example
lmp -i in.compute_metatomicRegarding determining the output shape
It is no longer feasible to determine it with a dummy system, because different outputs have different requirements on the system... e.g. heat flux need a system with PBC on, and the box size must be larger than the model's interactive range. Thus here I require the user to specify the shape (scalar/vector) and the size (if it's a vector) of their required properties. For users' convenience, we can later have a registry for standard outputs, so that users don't need to input the shape and size for standard outputs.