metatensor · Luthaf · May 1, 2026
diff --git a/.github/workflows/build-wheels.yml b/.github/workflows/build-wheels.yml
@@ -353,9 +353,9 @@ jobs:
 
       - name: setup libmetatensor
         run: |
-          curl -L -O https://github.com/metatensor/metatensor/releases/download/metatensor-core-v0.1.19/metatensor-core-cxx-0.1.19.tar.gz
-          tar xf metatensor-core-cxx-0.1.19.tar.gz
-          cmake -B build-metatensor -S metatensor-core-cxx-0.1.19 \
+          curl -L -O https://github.com/metatensor/metatensor/releases/download/metatensor-core-v0.2.0-rc1/metatensor-core-cxx-0.2.0-rc1.tar.gz
+          tar xf metatensor-core-cxx-0.2.0-rc1.tar.gz
+          cmake -B build-metatensor -S metatensor-core-cxx-0.2.0-rc1 \
                 -DMETATENSOR_INSTALL_BOTH_STATIC_SHARED=OFF \
                 -DCMAKE_INSTALL_PREFIX=$CMAKE_PREFIX_PATH \
                 -DCMAKE_BUILD_TYPE=Debug
@@ -364,9 +364,9 @@ jobs:
 
       - name: setup libmetatensor-torch
         run: |
-          curl -L -O https://github.com/metatensor/metatensor/releases/download/metatensor-torch-v0.8.4/metatensor-torch-cxx-0.8.4.tar.gz
-          tar xf metatensor-torch-cxx-0.8.4.tar.gz
-          cmake -B build-metatensor-torch -S metatensor-torch-cxx-0.8.4 \
+          curl -L -O https://github.com/metatensor/metatensor/releases/download/metatensor-torch-v0.9.0-rc2/metatensor-torch-cxx-0.9.0-rc2.tar.gz
+          tar xf metatensor-torch-cxx-0.9.0-rc2.tar.gz
+          cmake -B build-metatensor-torch -S metatensor-torch-cxx-0.9.0-rc2 \
                 -DCMAKE_INSTALL_PREFIX=$CMAKE_PREFIX_PATH \
                 -DCMAKE_BUILD_TYPE=Debug
           cmake --build build-metatensor-torch --config Debug

diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md
@@ -2,7 +2,7 @@
 
 ## Our Pledge
 
-As members, contributors, and leaders of metatensor we pledge to make
+As members, contributors, and leaders of metatomic we pledge to make
 participation in our community a harassment-free experience for everyone,
 regardless of age, body size, visible or invisible disability, ethnicity, sex
 characteristics, gender identity and expression, level of experience,

diff --git a/metatomic-torch/CMakeLists.txt b/metatomic-torch/CMakeLists.txt
@@ -77,7 +77,7 @@ function(check_compatible_versions _actual_ _requested_)
 endfunction()
 
 
-set(REQUIRED_METATENSOR_TORCH_VERSION "0.8.0")
+set(REQUIRED_METATENSOR_TORCH_VERSION "0.9.0")
 # Either metatensor is built as part of the same CMake project, or we try to
 # find the corresponding CMake package
 if (TARGET metatensor_torch)

diff --git a/metatomic-torch/src/system.cpp b/metatomic-torch/src/system.cpp
@@ -759,6 +759,28 @@ System SystemHolder::to_positional(
     return this->to(parsed_dtype, parsed_device, non_blocking);
 }
 
+static bool check_1d_labels(metatensor_torch::Labels labels, const char* name, torch::Tensor values) {
+    assert(values.sizes().size() == 1);
+
+    if (labels->count() != values.size(0)) {
+        return false;
+    }
+
+    if (labels->size() != 1) {
+        return false;
+    }
+
+    if (labels->names()[0] != name) {
+        return false;
+    }
+
+    auto labels_values = labels->values().reshape(-1);
+    if (!labels_values.is_meta()) {
+        return torch::all(labels_values == values.to(labels_values.device())).item<bool>();
+    }
+
+    return true;
+}
 
 void SystemHolder::add_neighbor_list(NeighborListOptions options, metatensor_torch::TensorBlock neighbors) {
     // check the structure of the NL
@@ -777,13 +799,15 @@ void SystemHolder::add_neighbor_list(NeighborListOptions options, metatensor_tor
     }
 
     auto components = neighbors->components();
-    if (components.size() != 1 || *components[0] != metatensor::Labels({"xyz"}, {{0}, {1}, {2}})) {
+    if (components.size() != 1 ||
+        !(check_1d_labels(components[0], "xyz", torch::tensor({0, 1, 2})))
+    ) {
         C10_THROW_ERROR(ValueError,
             "invalid components for `neighbors`: there should be a single 'xyz'=[0, 1, 2] component"
         );
     }
 
-    if (*neighbors->properties() != metatensor::Labels({"distance"}, {{0}})) {
+    if (!check_1d_labels(neighbors->properties(), "distance", torch::tensor({0}))) {
         C10_THROW_ERROR(ValueError,
             "invalid properties for `neighbors`: there should be a single 'distance'=0 property"
         );

diff --git a/metatomic-torch/tests/CMakeLists.txt b/metatomic-torch/tests/CMakeLists.txt
@@ -31,6 +31,7 @@ if (CMAKE_CXX_COMPILER_ID MATCHES "Clang")
     set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-exit-time-destructors")
     set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-global-constructors")
     set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-poison-system-directories")
+    set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-thread-safety-negative")
 endif()
 
 file(GLOB ALL_TESTS *.cpp)

diff --git a/python/metatomic_torch/pyproject.toml b/python/metatomic_torch/pyproject.toml
@@ -36,7 +36,7 @@ requires = [
     "setuptools >=77",
     "packaging >=26",
     "cmake",
-    "metatensor-torch >=0.8.0,<0.9.0",
+    "metatensor-torch >=0.9.0rc2,<0.10",
     # we also add torch to this list in the build backend below
 ]
 

diff --git a/python/metatomic_torch/setup.py b/python/metatomic_torch/setup.py
@@ -318,8 +318,8 @@ def create_version_number(version):
 
     install_requires = [
         f"torch {torch_version}",
-        "metatensor-torch >=0.8.0,<0.9",
-        "metatensor-operations >=0.4.0,<0.5",
+        "metatensor-torch >=0.9.0rc2,<0.10",
+        "metatensor-operations >=0.5.0rc2,<0.6",
     ]
 
     # when packaging a sdist for release, we should never use local dependencies

diff --git a/tox.ini b/tox.ini
@@ -25,7 +25,7 @@ setenv =
 package = skip
 lint_folders = "{toxinidir}/python" "{toxinidir}/setup.py"
 build_single_wheel = --no-deps --no-build-isolation --check-build-dependencies
-install_lj_tests = pip install {[testenv]build_single_wheel} git+https://github.com/metatensor/lj-test@2f74cf8
+install_lj_tests = pip install {[testenv]build_single_wheel} git+https://github.com/metatensor/lj-test@0285a1a
 
 packaging_deps =
     setuptools >= 77
@@ -40,8 +40,8 @@ testing_deps =
     pytest-cov
 
 metatensor_deps =
-    metatensor-torch >=0.8.0,<0.9
-    metatensor-operations >=0.4.0,<0.5
+    metatensor-torch >=0.9.0rc2,<0.10
+    metatensor-operations >=0.5.0rc2,<0.6
 
 
 ################################################################################
@@ -62,7 +62,7 @@ commands =
             -DCMAKE_EXPORT_COMPILE_COMMANDS=ON \
             -DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
                                 {env_site_packages_dir}/torch/;\
-                                {env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
+                                {env_site_packages_dir}/metatensor_torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
             -DMETATOMIC_TORCH_TESTS=ON
 
     # build code with cmake
@@ -85,7 +85,7 @@ commands =
             -DCMAKE_INSTALL_PREFIX={env_dir}/usr/ \
             -DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
                                 {env_site_packages_dir}/torch/;\
-                                {env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
+                                {env_site_packages_dir}/metatensor_torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
             -DCMAKE_BUILD_WITH_INSTALL_RPATH=ON \
             -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON
     cmake --build {env_dir}/build-metatomic-torch --config Debug --parallel --target install
@@ -95,7 +95,7 @@ commands =
             -DCMAKE_BUILD_TYPE=Debug \
             -DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
                                 {env_site_packages_dir}/torch/;\
-                                {env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/;\
+                                {env_site_packages_dir}/metatensor_torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/;\
                                 {env_dir}/usr/ \
             -DUSE_CMAKE_SUBDIRECTORY=OFF
 
@@ -107,7 +107,7 @@ commands =
             -DCMAKE_BUILD_TYPE=Debug \
             -DCMAKE_PREFIX_PATH={env_site_packages_dir}/metatensor/;\
                                 {env_site_packages_dir}/torch/;\
-                                {env_site_packages_dir}/metatensor/torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
+                                {env_site_packages_dir}/metatensor_torch/torch-{env:METATOMIC_TESTS_TORCH_VERSION:2.11}/ \
             -DUSE_CMAKE_SUBDIRECTORY=ON
 
     cmake --build {env_dir}/build-subdirectory --config Debug --parallel