Added sample_kind to ModelOutput, without breaking changes#168
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Added sample_kind to ModelOutput, without breaking changes#168
sample_kind to ModelOutput, without breaking changes#168Conversation
Luthaf
reviewed
Feb 27, 2026
| } | ||
| void set_sample_kind(std::string sample_kind); | ||
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| // For backward compatibility. |
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Hmm, this might be a problem =/
Users of the C++ API are expecting a per_atom field, and this change will break them. We might need a more complex setup with
// used by new code
const std::string& get_sample_kind() const;
void set_sample_kind(std::string sample_kind);
// Used by old C++
[[attribute(deprecated, "use sample_kind")]]
bool per_atom = false;
// Used by old Python
void set_per_atom(bool per_atom);
bool get_per_atom() const;
private:
std::optional<std::string> sample_kind_;
| result["quantity"] = self.quantity(); | ||
| result["unit"] = self.unit(); | ||
| result["per_atom"] = self.per_atom; | ||
| result["sample_kind"] = self.sample_kind; |
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I would put both fields in the JSON for now, so new code can produce JSON that is understandable by old code.
| // Check if the samples names are as expected based on the sample_kind | ||
| std::vector<std::string> expected_samples_names; | ||
| if (request->per_atom) { | ||
| if (request->sample_kind == "atom") { |
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Can you also check that sample_kind is not atom_pair?
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This PR substitutes #165.
It also implements
sample_kind, with the short-term goal of enabling per-pair targets, but in this case in a way that doesn't break backward compatibility (new code using oldModelOutputmight fail, but old code using the newModelOutputwon't). This is achieved by keeping the possibility to passper_atomas an argument, and setting/getting it as a property, even though from now on the only thingModelOutputstores issample_kind.Thanks to @Luthaf for letting me know that one can set optional arguments in torch exportable classes :)
If you agree with merging this one I will finalize it with some more tests ✌️
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