Update to metatensor-core v0.1.10

And use Labels::select where relevant

.github/workflows/python-tests.yml

@@ -19,7 +19,7 @@ jobs:
       matrix:
         include:
           - os: ubuntu-22.04
-            python-version: "3.8"
+            python-version: "3.9"
           - os: ubuntu-22.04
             python-version: "3.12"
           - os: macos-14
@@ -68,7 +68,7 @@ jobs:
     name: Python ${{ matrix.python-version }} / check build
     strategy:
       matrix:
-        python-version: ['3.8', '3.12']
+        python-version: ['3.9', '3.12']
         os: [ubuntu-22.04]
     steps:
       - uses: actions/checkout@v4

.github/workflows/torch-tests.yml

@@ -19,7 +19,7 @@ jobs:
         include:
           - os: ubuntu-22.04
             torch-version: 1.12.*
-            python-version: "3.8"
+            python-version: "3.9"
             cargo-test-flags: --release
 
           - os: ubuntu-22.04

pyproject.toml

@@ -1,7 +1,7 @@
 [project]
 name = "rascaline"
 dynamic = ["version", "authors", "optional-dependencies"]
-requires-python = ">=3.8"
+requires-python = ">=3.9"
 
 readme = "README.rst"
 license = {text = "BSD-3-Clause"}

python/rascaline-torch/pyproject.toml

@@ -1,7 +1,7 @@
 [project]
 name = "rascaline-torch"
 dynamic = ["version", "authors", "dependencies"]
-requires-python = ">=3.8"
+requires-python = ">=3.9"
 
 readme = "README.rst"
 license = {text = "BSD-3-Clause"}

python/rascaline/tests/calculators/keys_selection.py

@@ -3,7 +3,7 @@
 from metatensor import Labels, TensorBlock, TensorMap
 
 from rascaline import RascalError
-from rascaline.calculators import DummyCalculator
+from rascaline.calculators import DummyCalculator, SphericalExpansion
 
 from ..test_systems import SystemForTests
 
@@ -38,17 +38,54 @@ def test_selection_existing():
     system = SystemForTests()
     calculator = DummyCalculator(cutoff=3.2, delta=2, name="")
 
+    # no selection
+    descriptor = calculator.compute(system, selected_keys=None)
+    assert len(descriptor.keys) == 2
+    assert descriptor.keys.values.tolist() == [[1], [8]]
+
     # Manually select the keys
     selected_keys = Labels(
         names=["center_type"],
         values=np.array([[1]], dtype=np.int32),
     )
-    descriptor = calculator.compute(
-        system, use_native_system=False, selected_keys=selected_keys
-    )
+    descriptor = calculator.compute(system, selected_keys=selected_keys)
 
     assert len(descriptor.keys) == 1
-    assert tuple(descriptor.keys[0]) == (1,)
+    assert descriptor.keys[0].values.tolist() == [1]
+
+
+def test_selection_partial():
+    system = SystemForTests()
+    calculator = SphericalExpansion(
+        cutoff=2.5,
+        max_radial=1,
+        max_angular=1,
+        atomic_gaussian_width=0.2,
+        radial_basis={"Gto": {}},
+        cutoff_function={"ShiftedCosine": {"width": 0.5}},
+        center_atom_weight=1.0,
+    )
+
+    # Manually select the keys
+    selected_keys = Labels(
+        names=["center_type"],
+        values=np.array([[1]], dtype=np.int32),
+    )
+    descriptor = calculator.compute(system, selected_keys=selected_keys)
+
+    assert len(descriptor.keys) == 4
+    assert descriptor.keys.names == [
+        "o3_lambda",
+        "o3_sigma",
+        "center_type",
+        "neighbor_type",
+    ]
+    assert descriptor.keys.values.tolist() == [
+        [0, 1, 1, 1],
+        [1, 1, 1, 1],
+        [0, 1, 1, 8],
+        [1, 1, 1, 8],
+    ]
 
 
 def test_select_key_not_in_systems():
@@ -60,9 +97,7 @@ def test_select_key_not_in_systems():
         names=["center_type"],
         values=np.array([[4]], dtype=np.int32),
     )
-    descriptor = calculator.compute(
-        system, use_native_system=False, selected_keys=selected_keys
-    )
+    descriptor = calculator.compute(system, selected_keys=selected_keys)
 
     C_block = descriptor.block(center_type=4)
     assert C_block.values.shape == (0, 2)
@@ -97,7 +132,6 @@ def test_predefined_selection():
 
     descriptor = calculator.compute(
         system,
-        use_native_system=False,
         selected_properties=selected_properties,
         selected_keys=selected_keys,
     )
@@ -119,11 +153,11 @@ def test_name_errors():
     )
 
     message = (
-        "invalid parameter: names for the keys of the calculator "
-        "\\[center_type\\] and selected keys \\[bad_name\\] do not match"
+        "invalid parameter: 'bad_name' in keys selection is not "
+        "part of the keys of this calculator"
     )
     with pytest.raises(RascalError, match=message):
-        calculator.compute(system, use_native_system=False, selected_keys=selected_keys)
+        calculator.compute(system, selected_keys=selected_keys)
 
 
 def test_key_errors():
@@ -137,7 +171,7 @@ def test_key_errors():
 
     message = "invalid parameter: selected keys can not be empty"
     with pytest.raises(RascalError, match=message):
-        calculator.compute(system, use_native_system=False, selected_keys=selected_keys)
+        calculator.compute(system, selected_keys=selected_keys)
 
     # in the case where both selected_properties/selected_samples and
     # selected_keys are given, the selected keys must be in the keys of the
@@ -171,7 +205,6 @@ def test_key_errors():
     with pytest.raises(RascalError, match=message):
         calculator.compute(
             system,
-            use_native_system=False,
             selected_properties=selected_properties,
             selected_keys=selected_keys,
         )

python/rascaline/tests/calculators/properties_selection.py

@@ -150,7 +150,7 @@ def test_errors():
 
     message = (
         "invalid parameter: 'bad_name' in properties selection is not "
-        "one of the properties of this calculator"
+        "part of the properties of this calculator"
     )
     with pytest.raises(RascalError, match=message):
         calculator.compute(

python/rascaline/tests/calculators/sample_selection.py

@@ -145,7 +145,7 @@ def test_errors():
     )
 
     message = (
-        "invalid parameter: 'bad_name' in samples selection is not one "
+        "invalid parameter: 'bad_name' in samples selection is not part "
         "of the samples of this calculator"
     )
     with pytest.raises(RascalError, match=message):

rascaline-c-api/CMakeLists.txt

@@ -222,7 +222,7 @@ endif()
 # ============================================================================ #
 # Setup metatensor
 
-set(METATENSOR_FETCH_VERSION "0.1.7")
+set(METATENSOR_FETCH_VERSION "0.1.10")
 set(METATENSOR_REQUIRED_VERSION "0.1")
 if (RASCALINE_FETCH_METATENSOR)
     message(STATUS "Fetching metatensor @ ${METATENSOR_FETCH_VERSION} from github")
@@ -232,7 +232,7 @@ if (RASCALINE_FETCH_METATENSOR)
     FetchContent_Declare(
         metatensor
         URL      ${URL_ROOT}/metatensor-core-v${METATENSOR_FETCH_VERSION}/metatensor-core-cxx-${METATENSOR_FETCH_VERSION}.tar.gz
-        URL_HASH SHA256=005c39aefdd5aaf8a7596b78ac01688976070795c4db21e20e6b8db4f2421e97
+        URL_HASH SHA256=3ec0775da67bb0eb3246b81770426e612f83b6591442a39eb17aad6969b5f9d9
     )
 
     if (CMAKE_VERSION VERSION_GREATER 3.18)

rascaline-torch/CMakeLists.txt

@@ -58,7 +58,7 @@ find_package(Torch 1.12 REQUIRED)
 # ============================================================================ #
 # Setup metatensor_torch
 
-set(METATENSOR_FETCH_VERSION "0.5.0")
+set(METATENSOR_FETCH_VERSION "0.5.5")
 set(REQUIRED_METATENSOR_TORCH_VERSION "0.5")
 if (RASCALINE_TORCH_FETCH_METATENSOR_TORCH)
     message(STATUS "Fetching metatensor-torch @ ${METATENSOR_FETCH_VERSION} from github")
@@ -68,7 +68,7 @@ if (RASCALINE_TORCH_FETCH_METATENSOR_TORCH)
     FetchContent_Declare(
         metatensor_torch
         URL      ${URL_ROOT}/metatensor-torch-v${METATENSOR_FETCH_VERSION}/metatensor-torch-cxx-${METATENSOR_FETCH_VERSION}.tar.gz
-        URL_HASH SHA256=904cf858d8f98b67b948e8a453d8a6da56111e022050d6c8c3d32a9a2cc83464
+        URL_HASH SHA256=dac306ab59ac8b59167827405f468397dbf0d4a69988fce7b9f4285f2816a57c
     )
 
     if (CMAKE_VERSION VERSION_GREATER 3.18)

rascaline/Cargo.toml

@@ -36,7 +36,7 @@ name = "soap-power-spectrum"
 harness = false
 
 [dependencies]
-metatensor = {version = "0.1", features = ["rayon"]}
+metatensor = {version = "0.1.6", features = ["rayon"]}
 
 ndarray = {version = "0.15", features = ["approx-0_5", "rayon", "serde"]}
 num-traits = "0.2"

rascaline/src/calculator.rs

@@ -2,9 +2,10 @@ use std::collections::BTreeMap;
 use std::convert::TryFrom;
 
 use log::warn;
+use metatensor::c_api::MTS_INVALID_PARAMETER_ERROR;
 use once_cell::sync::Lazy;
 
-use metatensor::{LabelValue, Labels, LabelsBuilder};
+use metatensor::{Labels, LabelsBuilder};
 use metatensor::{TensorBlockRef, TensorBlock, TensorMap};
 use ndarray::ArrayD;
 
@@ -43,6 +44,30 @@ pub enum LabelsSelection<'a> {
     Predefined(&'a TensorMap),
 }
 
+fn map_selection_error<'a>(
+    default_names: &'a [&str],
+    selection_names: &'a [&str],
+    label_kind: &'a str
+) -> impl FnOnce(metatensor::Error) -> Error + 'a{
+    return move |err| {
+        match err.code {
+            Some(MTS_INVALID_PARAMETER_ERROR) => {
+                for name in selection_names {
+                    if !default_names.contains(name) {
+                        return Error::InvalidParameter(format!(
+                            "'{}' in {} selection is not part of the {} of this calculator",
+                            name, label_kind, label_kind
+                        ));
+                    }
+                }
+                // it was some other error, bubble it up
+                Error::from(err)
+            }
+            _ => Error::from(err)
+        }
+    };
+}
+
 impl<'a> LabelsSelection<'a> {
     fn select<'call, F, G, H>(
         &self,
@@ -69,45 +94,17 @@ impl<'a> LabelsSelection<'a> {
                 let default_names = get_default_names();
 
                 let mut results = Vec::new();
-                if selection.names() == default_names {
-                    for labels in default_labels {
-                        let mut builder = LabelsBuilder::new(default_names.clone());
-                        for entry in selection {
-                            if labels.contains(entry) {
-                                builder.add(entry);
-                            }
-                        }
-                        results.push(builder.finish());
-                    }
-                } else {
-                    let mut dimensions_to_match = Vec::new();
-                    for variable in selection.names() {
-                        let i = match default_names.iter().position(|&v| v == variable) {
-                            Some(index) => index,
-                            None => {
-                                return Err(Error::InvalidParameter(format!(
-                                    "'{}' in {} selection is not one of the {} of this calculator",
-                                    variable, label_kind, label_kind
-                                )))
-                            }
-                        };
-                        dimensions_to_match.push(i);
-                    }
+                for labels in default_labels {
+                    let mut builder = LabelsBuilder::new(default_names.clone());
 
-                    let mut candidate = vec![LabelValue::new(0); dimensions_to_match.len()];
-                    for labels in default_labels {
-                        let mut builder = LabelsBuilder::new(default_names.clone());
-                        for entry in &labels {
-                            for (i, &v) in dimensions_to_match.iter().enumerate() {
-                                candidate[i] = entry[v];
-                            }
-
-                            if selection.contains(&candidate) {
-                                builder.add(entry);
-                            }
-                        }
-                        results.push(builder.finish());
+                    // better error message in case of un-matched names
+                    let matches = labels.select(selection)
+                        .map_err(map_selection_error(&default_names, &selection.names(), label_kind))?;
+
+                    for entry in matches {
+                        builder.add(&labels[entry as usize]);
                     }
+                    results.push(builder.finish());
                 }
 
                 return Ok(results);
@@ -292,18 +289,20 @@ impl Calculator {
         let default_keys = self.implementation.keys(systems)?;
 
         let keys = match options.selected_keys {
-            Some(keys) if keys.is_empty() => {
-                return Err(Error::InvalidParameter("selected keys can not be empty".into()));
-            }
-            Some(keys) => {
-                if default_keys.names() == keys.names() {
-                    keys.clone()
+
+            Some(selection) => {
+                if selection.is_empty() {
+                    return Err(Error::InvalidParameter("selected keys can not be empty".into()));
+                } else if default_keys.names() == selection.names() {
+                    selection.clone()
                 } else {
-                    return Err(Error::InvalidParameter(format!(
-                        "names for the keys of the calculator [{}] and selected keys [{}] do not match",
-                        default_keys.names().join(", "),
-                        keys.names().join(", "))
-                    ));
+                    let mut builder = LabelsBuilder::new(default_keys.names());
+                    let matches = default_keys.select(selection)
+                        .map_err(map_selection_error(&default_keys.names(), &selection.names(), "keys"))?;
+                    for entry in matches {
+                        builder.add(&default_keys[entry as usize]);
+                    }
+                    builder.finish()
                 }
             }
             None => default_keys,