diff --git a/docs/src/conf.py b/docs/src/conf.py index d0d0a8249..39a260115 100644 --- a/docs/src/conf.py +++ b/docs/src/conf.py @@ -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), diff --git a/python/featomic/featomic/calculator_base.py b/python/featomic/featomic/calculator_base.py index f4b1220cb..c305f225c 100644 --- a/python/featomic/featomic/calculator_base.py +++ b/python/featomic/featomic/calculator_base.py @@ -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` " @@ -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` " @@ -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 @@ -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)