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Use metatensor public API instead of private methods #438

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Merged
Luthaf merged 3 commits into from
Jun 25, 2026
Merged

Use metatensor public API instead of private methods #438

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93f2f5f
Use metatensor public API instead of private methods
johannes-spies Jun 24, 2026
fdcda8a
Format calculator_base.py with ruff
johannes-spies Jun 24, 2026
e580b53
docs: point ASE intersphinx at docs.ase-lib.org
johannes-spies Jun 24, 2026
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2 changes: 1 addition & 1 deletion docs/src/conf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -140,7 +140,7 @@ def setup(app):
}

intersphinx_mapping = {
"ase": ("https://wiki.fysik.dtu.dk/ase/", None),
"ase": ("https://docs.ase-lib.org/", None),
"chemfiles": ("https://chemfiles.org/chemfiles.py/latest/", None),
"metatensor": ("https://docs.metatensor.org/latest/", None),
"matplotlib": ("https://matplotlib.org/stable/", None),
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14 changes: 8 additions & 6 deletions python/featomic/featomic/calculator_base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -78,10 +78,10 @@ def _options_to_c(
# nothing to do, all pointers are already NULL
pass
elif isinstance(selected_samples, Labels):
c_options.selected_samples.subset = selected_samples._as_mts_labels_t()
c_options.selected_samples.subset = selected_samples.as_mts_labels_t()
c_options.__keepalive["selected_samples"] = selected_samples
elif isinstance(selected_samples, TensorMap):
c_options.selected_samples.predefined = selected_samples._ptr
c_options.selected_samples.predefined = selected_samples.as_mts_tensormap_t()
else:
raise ValueError(
"expected selected samples to be either an `metatensor.Labels` "
Expand All @@ -93,10 +93,12 @@ def _options_to_c(
# nothing to do, all pointers are already NULL
pass
elif isinstance(selected_properties, Labels):
c_options.selected_properties.subset = selected_properties._as_mts_labels_t()
c_options.selected_properties.subset = selected_properties.as_mts_labels_t()
c_options.__keepalive["selected_properties"] = selected_properties
elif isinstance(selected_properties, TensorMap):
c_options.selected_properties.predefined = selected_properties._ptr
c_options.selected_properties.predefined = (
selected_properties.as_mts_tensormap_t()
)
else:
raise ValueError(
"expected selected properties to be either an `metatensor.Labels` "
Expand All @@ -108,7 +110,7 @@ def _options_to_c(
# nothing to do, all pointers are already NULL
pass
elif isinstance(selected_keys, Labels):
c_options.selected_keys = selected_keys._as_mts_labels_t()
c_options.selected_keys = selected_keys.as_mts_labels_t()
c_options.__keepalive["selected_keys"] = selected_keys
return c_options

Expand Down Expand Up @@ -308,4 +310,4 @@ def compute(
self, tensor_map_ptr, c_systems, c_systems._length_, c_options
)

return TensorMap._from_ptr(tensor_map_ptr)
return TensorMap.unsafe_from_ptr(tensor_map_ptr)
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