deprecate(ModelOutput.quantity): mark quantity field as deprecated#199
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HaoZeke wants to merge 6 commits intometatensor:mainfrom
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deprecate(ModelOutput.quantity): mark quantity field as deprecated#199HaoZeke wants to merge 6 commits intometatensor:mainfrom
HaoZeke wants to merge 6 commits intometatensor:mainfrom
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Luthaf
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Apr 7, 2026
| /// quantity of the output (e.g. energy, dipole, …). If this is an empty | ||
| /// string, no unit conversion will be performed. | ||
| /// @deprecated This field is no longer required for unit conversion. | ||
| /// The unit parser determines dimensions from the expression itself. |
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Can you do a [[deprecated]] atribute instead, both here and on the setter?
metatomic-torch/src/model.cpp
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| void ModelOutputHolder::set_quantity(std::string quantity) { | ||
| if (!quantity.empty()) { | ||
| TORCH_WARN( |
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Should be a torch deprecation warning, there is a special macro for it
| yield | ||
| captured = capfd.readouterr() | ||
| # the code should not print anything to stdout or stderr | ||
| # except for expected deprecation warnings |
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These should be explicitly caught at the place where they are emitted in the test, by using the capfd fixture in the tests. I'm doing this in a couple of place already
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| # Note: Deprecation warning for quantity is emitted from C++ when | ||
| # ModelOutput is constructed with non-empty quantity. | ||
| # We don't warn here because TorchScript can't handle | ||
| # DeprecationWarning. | ||
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we should remove the code here that uses quantity
| yield | ||
| captured = capfd.readouterr() | ||
| # the code should not print anything to stdout or stderr | ||
| # except for expected deprecation warnings |
| yield | ||
| captured = capfd.readouterr() | ||
| # the code should not print anything to stdout or stderr | ||
| # except for expected deprecation warnings |
Luthaf
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Apr 7, 2026
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| # consume the once-per-process quantity deprecation warning from C++ | ||
| captured = capfd.readouterr() | ||
| if captured.err: | ||
| assert "ModelOutput.quantity is deprecated" in captured.err |
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We can change the code in the test LJ to remove the need to catch this warning
The quantity field on ModelOutput is no longer required for unit
conversion -- the unit parser now determines dimensions from the
expression itself. Setting a non-empty quantity emits a TORCH_WARN
deprecation notice from C++.
Input unit conversion in _convert_systems_units now gates on
requested.unit instead of requested.quantity, and the redundant
set_info("quantity", ...) call is removed.
- Remove quantity= parameter from ModelOutput calls in tests - Add pytest filterwarnings for the new deprecation warnings - Update conftest.py stderr filters for C++ TORCH_WARN output - Update C++ test warning handler to handle multiple warnings - Check unit info instead of removed quantity info in ASE tests
…and remove quantity-based unit conversion - Add [[deprecated]] attribute to quantity() getter and set_quantity() in model.hpp for compile-time warnings - Switch from TORCH_WARN to TORCH_WARN_DEPRECATION with std::once_flag in set_quantity() for proper runtime deprecation signaling - Remove quantity-based unit conversion logic from model.py; unit conversion now uses declared/requested unit fields directly - Revert conftest.py files to strict stderr checking; catch deprecation warnings explicitly at emission sites using capfd in affected tests and fixtures - Add filterwarnings for ModelOutput.quantity DeprecationWarning in ASE and torchsim pyproject.toml
…antity deprecation Handle the once-per-process quantity deprecation warning in: - model_loading.py lj_model fixture (torchsim) - examples.py test_export_atomistic_model (torch) - heat_flux.py model/model_in_kcal_per_mol fixtures (torch + ase) - heat_flux.py test_wrap (ase)
The reviewer pointed to the existing torch macro; the once_flag was unnecessary custom wrapping. Also add capfd to the remaining torch heat_flux tests that create ModelOutput(quantity=...) in their body.
…f per-test capfd Move C++ TORCH_WARN_DEPRECATION stderr filtering into the autouse conftest fixture via regex, removing the need to add capfd to every individual test and fixture that loads models with quantity set.
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The quantity field is no longer required for unit conversion since the unit parser determines dimensions from the expression itself.
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