metatensor · Luthaf · Oct 6, 2023 · Oct 6, 2023 · Oct 6, 2023 · Oct 6, 2023
diff --git a/.github/workflows/torch-tests.yml b/.github/workflows/torch-tests.yml
@@ -23,18 +23,18 @@ jobs:
             cargo-test-flags: --release
 
           - os: ubuntu-20.04
-            torch-version: 2.0.*
+            torch-version: 2.1.*
             python-version: "3.11"
             cargo-test-flags: --release
             do-valgrind: true
 
           - os: macos-11
-            torch-version: 2.0.*
+            torch-version: 2.1.*
             python-version: "3.11"
             cargo-test-flags: --release
 
           - os: windows-2019
-            torch-version: 2.0.*
+            torch-version: 2.1.*
             python-version: "3.11"
             cargo-test-flags: --release
 

diff --git a/docs/requirements.txt b/docs/requirements.txt
@@ -10,7 +10,7 @@ myst-parser     # markdown => rst translation, used in extensions/rascaline_json
 
 # dependencies for the tutorials
 --extra-index-url https://download.pytorch.org/whl/cpu
-metatensor[torch] @ https://github.com/lab-cosmo/metatensor/archive/2248a3c.zip
+metatensor[torch] @ git+https://github.com/lab-cosmo/metatensor@ae10944
 torch
 chemfiles
 matplotlib

diff --git a/pyproject.toml b/pyproject.toml
@@ -26,7 +26,7 @@ classifiers = [
 ]
 
 dependencies = [
-    "metatensor-core @ https://github.com/lab-cosmo/metatensor/archive/2248a3c.zip#subdirectory=python/metatensor-core",
+    "metatensor-core @ git+https://github.com/lab-cosmo/metatensor@ae10944#subdirectory=python/metatensor-core",
 ]
 
 [project.urls]

diff --git a/python/rascaline-torch/pyproject.toml b/python/rascaline-torch/pyproject.toml
@@ -38,7 +38,7 @@ requires = [
     "wheel >=0.38",
     "cmake",
     "torch >= 1.11",
-    "metatensor-torch @ https://github.com/lab-cosmo/metatensor/archive/2248a3c.zip#subdirectory=python/metatensor-torch",
+    "metatensor-torch @git+https://github.com/lab-cosmo/metatensor@ae10944#subdirectory=python/metatensor-torch",
 ]
 
 # use a custom build backend to add a dependency on the right version of rascaline

diff --git a/rascaline-c-api/CMakeLists.txt b/rascaline-c-api/CMakeLists.txt
@@ -217,7 +217,7 @@ endif()
 # ============================================================================ #
 # Setup metatensor
 
-set(METATENSOR_GIT_VERSION "2248a3c")
+set(METATENSOR_GIT_VERSION "ae10944")
 set(METATENSOR_REQUIRED_VERSION "0.1")
 if (RASCALINE_FETCH_METATENSOR)
     message(STATUS "Fetching metatensor @ ${METATENSOR_GIT_VERSION} from github")
@@ -226,7 +226,7 @@ if (RASCALINE_FETCH_METATENSOR)
     FetchContent_Declare(
         metatensor
         URL      https://github.com/lab-cosmo/metatensor/archive/${METATENSOR_GIT_VERSION}.zip
-        URL_HASH MD5=50e70a2e74246a985e1520260a74205c
+        URL_HASH MD5=1de1208bd96fa9acda0b835d1c9e2c5d
         SOURCE_SUBDIR metatensor-core
         VERBOSE
     )

diff --git a/rascaline-c-api/Cargo.toml b/rascaline-c-api/Cargo.toml
@@ -18,7 +18,7 @@ chemfiles = ["rascaline/chemfiles"]
 
 [dependencies]
 rascaline = {path = "../rascaline", version = "0.1.0", default-features = false}
-metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "2248a3c"}
+metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "ae10944"}
 
 ndarray = "0.15"
 log = { version = "0.4", features = ["std"] }
@@ -29,7 +29,7 @@ libc = "0.2"
 [build-dependencies]
 cbindgen = { version = "0.24", default-features = false }
 fs_extra = "1"
-metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "2248a3c"}
+metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "ae10944"}
 
 [dev-dependencies]
 which = "4"
diff --git a/rascaline-c-api/src/calculator.rs b/rascaline-c-api/src/calculator.rs
@@ -54,14 +54,13 @@ pub unsafe extern fn rascal_calculator(name: *const c_char, parameters: *const c
     let mut raw = std::ptr::null_mut();
     let unwind_wrapper = std::panic::AssertUnwindSafe(&mut raw);
     let status = catch_unwind(move || {
-        let unwind_wrapper = unwind_wrapper;
-
         check_pointers!(name, parameters);
         let name = CStr::from_ptr(name).to_str()?;
         let parameters = CStr::from_ptr(parameters).to_str()?;
         let calculator = Calculator::new(name, parameters.to_owned())?;
         let boxed = Box::new(rascal_calculator_t(calculator));
 
+        let _ = &unwind_wrapper;
         *unwind_wrapper.0 = Box::into_raw(boxed);
         Ok(())
     });

diff --git a/rascaline-c-api/src/status.rs b/rascaline-c-api/src/status.rs
@@ -84,7 +84,7 @@ impl From<Error> for rascal_status_t {
 /// the error into `rascal_status_t`.
 pub fn catch_unwind<F>(function: F) -> rascal_status_t where F: FnOnce() -> Result<(), Error> + UnwindSafe {
     match std::panic::catch_unwind(function) {
-        Ok(Ok(_)) => rascal_status_t(RASCAL_SUCCESS),
+        Ok(Ok(())) => rascal_status_t(RASCAL_SUCCESS),
         Ok(Err(error)) => error.into(),
         Err(error) => Error::from(error).into()
     }

diff --git a/rascaline-c-api/tests/catch/CMakeLists.txt b/rascaline-c-api/tests/catch/CMakeLists.txt
@@ -1,3 +1,3 @@
 add_library(catch STATIC catch.cpp)
 target_include_directories(catch PUBLIC ${CMAKE_CURRENT_SOURCE_DIR})
-target_compile_features(catch PUBLIC cxx_std_11)
+target_compile_features(catch PUBLIC cxx_std_17)
diff --git a/rascaline-torch/CMakeLists.txt b/rascaline-torch/CMakeLists.txt
@@ -58,7 +58,7 @@ find_package(Torch 1.11 REQUIRED)
 # ============================================================================ #
 # Setup metatensor_torch
 
-set(METATENSOR_GIT_VERSION "2248a3c")
+set(METATENSOR_GIT_VERSION "ae10944")
 set(REQUIRED_METATENSOR_TORCH_VERSION "0.1")
 if (RASCALINE_TORCH_FETCH_METATENSOR_TORCH)
     message(STATUS "Fetching metatensor_torch @ ${METATENSOR_GIT_VERSION} from github")
@@ -67,7 +67,7 @@ if (RASCALINE_TORCH_FETCH_METATENSOR_TORCH)
     FetchContent_Declare(
         metatensor_torch
         URL      https://github.com/lab-cosmo/metatensor/archive/${METATENSOR_GIT_VERSION}.zip
-        URL_HASH MD5=50e70a2e74246a985e1520260a74205c
+        URL_HASH MD5=1de1208bd96fa9acda0b835d1c9e2c5d
         SOURCE_SUBDIR metatensor-torch
         VERBOSE
     )
@@ -106,7 +106,7 @@ add_library(rascaline_torch SHARED
 )
 
 target_link_libraries(rascaline_torch PUBLIC torch metatensor_torch rascaline)
-target_compile_features(rascaline_torch PUBLIC cxx_std_14)
+target_compile_features(rascaline_torch PUBLIC cxx_std_17)
 target_include_directories(rascaline_torch PUBLIC
     $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>
     $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}/include>

diff --git a/rascaline-torch/tests/utils/mod.rs b/rascaline-torch/tests/utils/mod.rs
@@ -84,7 +84,7 @@ pub fn setup_pytorch(build_dir: PathBuf) -> PathBuf {
         .expect("failed to run python");
     assert!(status.success(), "failed to run `python -m pip install --upgrade pip`");
 
-    let torch_version = std::env::var("RASCALINE_TORCH_TEST_VERSION").unwrap_or("2.0.*".into());
+    let torch_version = std::env::var("RASCALINE_TORCH_TEST_VERSION").unwrap_or("2.1.*".into());
     let status = Command::new(&python)
         .arg("-m")
         .arg("pip")

diff --git a/rascaline/Cargo.toml b/rascaline/Cargo.toml
@@ -36,7 +36,7 @@ name = "soap-power-spectrum"
 harness = false
 
 [dependencies]
-metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "2248a3c", features = ["rayon"]}
+metatensor = {git = "https://github.com/lab-cosmo/metatensor", rev = "ae10944", features = ["rayon"]}
 
 ndarray = {version = "0.15", features = ["approx-0_5", "rayon", "serde"]}
 num-traits = "0.2"

diff --git a/rascaline/src/calculators/neighbor_list.rs b/rascaline/src/calculators/neighbor_list.rs
@@ -500,7 +500,7 @@ impl FullNeighborList {
             system.compute_neighbors(self.cutoff)?;
             let species = system.species()?;
 
-            for pair in system.pairs()?.iter() {
+            for pair in system.pairs()? {
                 let first_block_i = descriptor.keys().position(&[
                     species[pair.first].into(), species[pair.second].into()
                 ]);

diff --git a/rascaline/src/calculators/soap/spherical_expansion.rs b/rascaline/src/calculators/soap/spherical_expansion.rs
@@ -189,7 +189,7 @@ impl SphericalExpansion {
                 let neighbor_i = pair.second;
 
                 result.pair_to_pair_ids.entry((pair.first, pair.second))
-                    .or_insert_with(Vec::new)
+                    .or_default()
                     .push(pair_id);
 
                 let species_neighbor_i = result.species_mapping[&species[neighbor_i]];
@@ -253,7 +253,7 @@ impl SphericalExpansion {
                 let neighbor_i = pair.first;
 
                 result.pair_to_pair_ids.entry((pair.second, pair.first))
-                    .or_insert_with(Vec::new)
+                    .or_default()
                     .push(pair_id);
 
 

diff --git a/tox.ini b/tox.ini
@@ -19,10 +19,10 @@ lint-folders = "{toxinidir}/python" "{toxinidir}/setup.py"
 # we need to manually install dependencies for rascaline, since tox will install
 # the fresh wheel with `--no-deps` after building it.
 metatensor-core-requirement =
-    metatensor-core @ https://github.com/lab-cosmo/metatensor/archive/2248a3c.zip\#subdirectory=python/metatensor-core
+    metatensor-core @ git+https://github.com/lab-cosmo/metatensor@ae10944\#subdirectory=python/metatensor-core
 
 metatensor-torch-requirement =
-    metatensor-torch @ https://github.com/lab-cosmo/metatensor/archive/2248a3c.zip\#subdirectory=python/metatensor-torch
+    metatensor-torch @ git+https://github.com/lab-cosmo/metatensor@ae10944\#subdirectory=python/metatensor-torch
 
 build-single-wheel = --no-deps --no-build-isolation --check-build-dependencies