Release featomic v0.6.6 and featomic-torch v0.7.4

.github/workflows/build-wheels.yml

@@ -99,7 +99,7 @@ jobs:
     name: ${{ matrix.name }} (torch v${{ matrix.torch-version }})
     strategy:
       matrix:
-        torch-version: ['2.3', '2.4', '2.5', '2.6', '2.7', '2.8', '2.9', '2.10', '2.11']
+        torch-version: ['2.3', '2.4', '2.5', '2.6', '2.7', '2.8', '2.9', '2.10', '2.11', '2.12']
         arch: ['arm64', 'x86_64']
         os: ['ubuntu-24.04', 'ubuntu-24.04-arm', 'macos-15', 'windows-2022']
         exclude:
@@ -139,7 +139,8 @@ jobs:
           - {torch-version: '2.8', cibw-python: 'cp312-*'}
           - {torch-version: '2.9', cibw-python: 'cp312-*'}
           - {torch-version: '2.10', cibw-python: 'cp313-*'}
-          - {torch-version: '2.11', cibw-python: 'cp313-*'}
+          - {torch-version: '2.11', cibw-python: 'cp314-*'}
+          - {torch-version: '2.12', cibw-python: 'cp314-*'}
     steps:
       - uses: actions/checkout@v6
         with:

.github/workflows/torch-tests.yml

@@ -24,7 +24,7 @@ jobs:
             cargo-test-flags: --release
 
           - os: ubuntu-24.04
-            torch-version: "2.11"
+            torch-version: "2.12"
             python-version: "3.13"
             cargo-test-flags: --release
             do-valgrind: true
@@ -33,18 +33,18 @@ jobs:
           - os: ubuntu-24.04
             container: ubuntu:22.04
             extra-name: ", cmake 3.22"
-            torch-version: "2.11"
+            torch-version: "2.12"
             python-version: "3.13"
             cargo-test-flags: ""
             cxx-flags: -fsanitize=undefined -fsanitize=address -fno-omit-frame-pointer -g
 
           - os: macos-15
-            torch-version: "2.11"
+            torch-version: "2.12"
             python-version: "3.13"
             cargo-test-flags: --release
 
           - os: windows-2022
-            torch-version: "2.11"
+            torch-version: "2.12"
             python-version: "3.13"
             cargo-test-flags: --release
 

docs/requirements.txt

@@ -10,9 +10,9 @@ myst-parser     # markdown => rst translation, used in extensions/featomic_json_
 
 # dependencies for the tutorials
 --extra-index-url https://download.pytorch.org/whl/cpu
-metatensor-operations >=0.5.0-rc2,<0.6
-metatensor-torch >=0.9.0-rc6,<0.10
-metatomic-torch >= 0.1.12-rc2,<0.2
+metatensor-operations >=0.5.0,<0.6
+metatensor-torch >=0.9.0,<0.10
+metatomic-torch >= 0.1.12,<0.2
 torch
 chemfiles
 matplotlib

featomic-torch/CHANGELOG.md

@@ -17,9 +17,12 @@ a changelog](https://keepachangelog.com/en/1.1.0/) format. This project follows
 ### Removed
 -->
 
+## [Version 0.7.4](https://github.com/metatensor/featomic/releases/tag/featomic-torch-v0.7.4) - 2026-05-15
+
 ### Changed
 
-- Added support for torch v2.11
+- Added support for torch v2.11 and v2.12
+- The code is now compatible with metatensor-torch v0.9.0
 
 ## [Version 0.7.3](https://github.com/metatensor/featomic/releases/tag/featomic-torch-v0.7.3) - 2026-02-03
 

featomic-torch/CMakeLists.txt

@@ -81,7 +81,7 @@ function(check_compatible_versions _dependency_ _actual_ _requested_)
 endfunction()
 
 
-set(REQUIRED_FEATOMIC_VERSION "0.6.6-rc1")
+set(REQUIRED_FEATOMIC_VERSION "0.6.6")
 if (NOT "$ENV{FEATOMIC_NO_LOCAL_DEPS}" STREQUAL "1")
     # If building a dev version, we also need to update the
     # REQUIRED_FEATOMIC_VERSION in the same way we update the
@@ -122,7 +122,7 @@ find_package(Torch 2.3 REQUIRED)
 #
 # When updating METATENSOR_TORCH_FETCH_VERSION, you will also have to update the
 # SHA256 sum of the file in `FetchContent_Declare`.
-set(METATENSOR_TORCH_FETCH_VERSION "0.9.0-rc6")
+set(METATENSOR_TORCH_FETCH_VERSION "0.9.0")
 set(REQUIRED_METATENSOR_TORCH_VERSION "0.9")
 if (FEATOMIC_FETCH_METATENSOR_TORCH)
     message(STATUS "Fetching metatensor-torch from github")
@@ -132,7 +132,7 @@ if (FEATOMIC_FETCH_METATENSOR_TORCH)
     FetchContent_Declare(
         metatensor_torch
         URL      ${URL_ROOT}/metatensor-torch-v${METATENSOR_TORCH_FETCH_VERSION}/metatensor-torch-cxx-${METATENSOR_TORCH_FETCH_VERSION}.tar.gz
-        URL_HASH SHA256=73afb6795a04e6e31a993d11e35183d3aa3e97b2d30e14b1a4a04c45263a13bc
+        URL_HASH SHA256=4e31c235447b6bc14c7703c640e2f35409813c2f159a32b8d23386ad4a5abd57
     )
 
     FetchContent_MakeAvailable(metatensor_torch)
@@ -150,7 +150,7 @@ endif()
 #
 # When updating METATOMIC_TORCH_FETCH_VERSION, you will also have to update the
 # SHA256 sum of the file in `FetchContent_Declare`.
-set(METATOMIC_TORCH_FETCH_VERSION "0.1.12-rc2")
+set(METATOMIC_TORCH_FETCH_VERSION "0.1.12")
 set(REQUIRED_METATOMIC_TORCH_VERSION "0.1")
 if (FEATOMIC_FETCH_METATENSOR_TORCH)
     message(STATUS "Fetching metatomic-torch from github")
@@ -160,7 +160,7 @@ if (FEATOMIC_FETCH_METATENSOR_TORCH)
     FetchContent_Declare(
         metatomic_torch
         URL      ${URL_ROOT}/metatomic-torch-v${METATOMIC_TORCH_FETCH_VERSION}/metatomic-torch-cxx-${METATOMIC_TORCH_FETCH_VERSION}.tar.gz
-        URL_HASH SHA256=38a0de4d9320487405b13ed208013895b829ab74cf9bb774e88c5b628368fc49
+        URL_HASH SHA256=d9e587c7ce3d9d6338ed5f6da119e2a3b29698381886f36a53603523c0499542
     )
 
     FetchContent_MakeAvailable(metatomic_torch)

featomic-torch/VERSION

@@ -1 +1 @@
-0.7.4-rc2
+0.7.4

featomic-torch/tests/cmake-project/CMakeLists.txt

@@ -6,7 +6,7 @@ project(featomic-torch-test-cmake-project CXX)
 # We need to update the REQUIRED_FEATOMIC_VERSION in the same way we update the
 # featomic version for dev builds
 include(../../cmake/dev-versions.cmake)
-set(REQUIRED_FEATOMIC_TORCH_VERSION "0.7.4-rc2")
+set(REQUIRED_FEATOMIC_TORCH_VERSION "0.7.4")
 create_development_version("${REQUIRED_FEATOMIC_TORCH_VERSION}" FEATOMIC_TORCH_FULL_VERSION "featomic-torch-v")
 string(REGEX REPLACE "([0-9]*)\\.([0-9]*).*" "\\1.\\2" REQUIRED_FEATOMIC_TORCH_VERSION ${FEATOMIC_TORCH_FULL_VERSION})
 find_package(featomic_torch ${REQUIRED_FEATOMIC_TORCH_VERSION} REQUIRED)

featomic-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("FEATOMIC_TORCH_TEST_VERSION").unwrap_or("2.11.*".into());
+    let torch_version = std::env::var("FEATOMIC_TORCH_TEST_VERSION").unwrap_or("2.12.*".into());
     let status = Command::new(&python)
         .arg("-m")
         .arg("pip")

featomic/CHANGELOG.md

@@ -17,6 +17,12 @@ a changelog](https://keepachangelog.com/en/1.1.0/) format. This project follows
 ### Removed
 -->
 
+## [Version 0.6.6](https://github.com/metatensor/featomic/releases/tag/featomic-v0.6.6) - 2026-05-15
+
+### Changed
+
+- The code is now compatible with metatensor v0.2.0
+
 ## [Version 0.6.5](https://github.com/metatensor/featomic/releases/tag/featomic-v0.6.5) - 2026-03-31
 
 ### Fixed

featomic/CMakeLists.txt

@@ -246,7 +246,7 @@ endif()
 #
 # When updating METATENSOR_FETCH_VERSION, you will also have to update the
 # SHA256 sum of the file in `FetchContent_Declare`.
-set(METATENSOR_FETCH_VERSION "0.2.0-rc4")
+set(METATENSOR_FETCH_VERSION "0.2.0")
 set(METATENSOR_REQUIRED_VERSION "0.2")
 if (FEATOMIC_FETCH_METATENSOR)
     message(STATUS "Fetching metatensor-core from github")
@@ -256,7 +256,7 @@ if (FEATOMIC_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=192b8a416cf83e9fbfd0e45c5d4b8d9787e715463b767982e55dc69af309fb34
+        URL_HASH SHA256=809a799b1c8d58b7ede3868d6ebe4123924ba31e4637481f9ca5c8a0ed14be17
     )
 
     FetchContent_MakeAvailable(metatensor)

featomic/Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "featomic"
-version = "0.6.6-rc1"
+version = "0.6.6"
 authors = ["Guillaume Fraux <guillaume.fraux@epfl.ch>"]
 edition = "2021"
 rust-version = "1.74"
@@ -25,7 +25,7 @@ metatensor-static = ["metatensor/static"]
 all-features = true
 
 [dependencies]
-metatensor = { version = "0.3.0-rc2", features = ["rayon"]}
+metatensor = { version = "0.3.0", features = ["rayon"]}
 
 ndarray = {version = "0.17", features = ["rayon", "serde", "approx"]}
 num-traits = "0.2"
@@ -59,7 +59,7 @@ toml_writer = "=1.0.2"
 [build-dependencies]
 cbindgen = { version = "0.29", default-features = false }
 fs_extra = "1"
-metatensor = { version = "0.3.0-rc2" }
+metatensor = { version = "0.3.0" }
 
 # the last versions that supports Rust 1.74
 tempfile = "=3.24.0"

featomic/tests/cmake-project/CMakeLists.txt

@@ -5,7 +5,7 @@ project(featomic-test-cmake-project C CXX)
 # We need to update the REQUIRED_FEATOMIC_VERSION in the same way we update the
 # featomic version for dev builds
 include(../../cmake/dev-versions.cmake)
-set(REQUIRED_FEATOMIC_VERSION "0.6.6-rc1")
+set(REQUIRED_FEATOMIC_VERSION "0.6.6")
 create_development_version("${REQUIRED_FEATOMIC_VERSION}" FEATOMIC_FULL_VERSION "featomic-v")
 string(REGEX REPLACE "([0-9]*)\\.([0-9]*).*" "\\1.\\2" REQUIRED_FEATOMIC_VERSION ${FEATOMIC_FULL_VERSION})
 find_package(featomic ${REQUIRED_FEATOMIC_VERSION} REQUIRED)

python/featomic/build-backend/backend.py

@@ -11,5 +11,5 @@ def get_requires_for_build_wheel(config_settings=None):
     defaults = build_meta.get_requires_for_build_wheel(config_settings)
     return defaults + [
         "cmake",
-        "metatensor-core >=0.2.0rc4,<0.3",
+        "metatensor-core >=0.2.0,<0.3",
     ]

python/featomic/pyproject.toml

@@ -25,8 +25,8 @@ classifiers = [
 ]
 
 dependencies = [
-    "metatensor-core >=0.2.0rc4,<0.3",
-    "metatensor-operations >=0.5.0rc2,<0.6",
+    "metatensor-core >=0.2.0,<0.3",
+    "metatensor-operations >=0.5.0,<0.6",
     "wigners",
 ]
 

python/featomic/setup.py

@@ -1,5 +1,6 @@
 import glob
 import os
+import pathlib
 import subprocess
 import sys
 
@@ -11,8 +12,8 @@
 from setuptools.command.sdist import sdist
 
 
-ROOT = os.path.realpath(os.path.dirname(__file__))
-FEATOMIC_SRC = os.path.realpath(os.path.join(ROOT, "..", "..", "featomic"))
+ROOT = pathlib.Path(__file__).parent.resolve()
+FEATOMIC_SRC = (ROOT / ".." / ".." / "featomic").resolve()
 
 FEATOMIC_BUILD_TYPE = os.environ.get("FEATOMIC_BUILD_TYPE", "release")
 if FEATOMIC_BUILD_TYPE not in ["debug", "release"]:
@@ -21,9 +22,7 @@
         "expected 'debug' or 'release'"
     )
 
-# The code for featomic-torch needs to live in `featomic_torch` directory until
-# https://github.com/pypa/pip/issues/13093 is fixed.
-FEATOMIC_TORCH_SRC = os.path.realpath(os.path.join(ROOT, "..", "featomic_torch"))
+FEATOMIC_TORCH_SRC = (ROOT / ".." / "featomic_torch").resolve()
 
 
 class universal_wheel(bdist_wheel):
@@ -47,8 +46,8 @@ def run(self):
         import metatensor
 
         source_dir = FEATOMIC_SRC
-        build_dir = os.path.join(ROOT, "build", "cmake-build")
-        install_dir = os.path.join(os.path.realpath(self.build_lib), "featomic")
+        build_dir = ROOT / "build" / "cmake-build"
+        install_dir = pathlib.Path(self.build_lib).resolve() / "featomic"
 
         try:
             os.mkdir(build_dir)
@@ -154,8 +153,8 @@ def run(self):
 
 
 def generate_cxx_tar():
-    script = os.path.join(ROOT, "..", "..", "scripts", "package-featomic.sh")
-    assert os.path.exists(script)
+    script = ROOT / ".." / ".." / "scripts" / "package-featomic.sh"
+    assert script.exists()
 
     try:
         output = subprocess.run(
@@ -184,7 +183,7 @@ def generate_cxx_tar():
 
 def get_rust_version():
     # read version from Cargo.toml
-    with open(os.path.join(FEATOMIC_SRC, "Cargo.toml")) as fd:
+    with open(FEATOMIC_SRC / "Cargo.toml") as fd:
         for line in fd:
             if line.startswith("version"):
                 _, version = line.split(" = ")
@@ -204,15 +203,15 @@ def git_version_info():
     """
     TAG_PREFIX = "featomic-v"
 
-    if os.path.exists("git_version_info"):
+    if (ROOT / "git_version_info").exists():
         # we are building from a sdist, without git available, but the git
         # version was recorded in the `git_version_info` file
-        with open("git_version_info") as fd:
+        with open(ROOT / "git_version_info") as fd:
             n_commits = int(fd.readline().strip())
             git_hash = fd.readline().strip()
     else:
-        script = os.path.join(ROOT, "..", "..", "scripts", "git-version-info.py")
-        assert os.path.exists(script)
+        script = ROOT / ".." / ".." / "scripts" / "git-version-info.py"
+        assert script.exists()
 
         output = subprocess.run(
             [sys.executable, script, TAG_PREFIX],
@@ -268,10 +267,10 @@ def create_version_number(version):
 
 
 if __name__ == "__main__":
-    if not os.path.exists(FEATOMIC_SRC):
+    if not FEATOMIC_SRC.exists():
         # we are building from a sdist, which should include featomic Rust
         # sources as a tarball
-        tarballs = glob.glob(os.path.join(ROOT, "featomic-*.tar.gz"))
+        tarballs = glob.glob("featomic-*.tar.gz", root_dir=ROOT)
 
         if not len(tarballs) == 1:
             raise RuntimeError(
@@ -280,25 +279,25 @@ def create_version_number(version):
                 "scripts/package-featomic.sh"
             )
 
-        FEATOMIC_SRC = os.path.realpath(tarballs[0])
+        FEATOMIC_SRC = pathlib.Path(tarballs[0]).resolve()
         subprocess.run(
             ["cmake", "-E", "tar", "xf", FEATOMIC_SRC],
             cwd=ROOT,
             check=True,
         )
 
-        FEATOMIC_SRC = ".".join(FEATOMIC_SRC.split(".")[:-2])
+        FEATOMIC_SRC = pathlib.Path(".".join(str(FEATOMIC_SRC).split(".")[:-2]))
 
-    with open(os.path.join(ROOT, "AUTHORS")) as fd:
+    with open(ROOT / "AUTHORS") as fd:
         authors = fd.read().splitlines()
 
     extras_require = {}
 
     # when packaging a sdist for release, we should never use local dependencies
     FEATOMIC_NO_LOCAL_DEPS = os.environ.get("FEATOMIC_NO_LOCAL_DEPS", "0") == "1"
-    if not FEATOMIC_NO_LOCAL_DEPS and os.path.exists(FEATOMIC_TORCH_SRC):
+    if not FEATOMIC_NO_LOCAL_DEPS and FEATOMIC_TORCH_SRC.exists():
         # we are building from a git checkout
-        extras_require["torch"] = f"featomic-torch @ file://{FEATOMIC_TORCH_SRC}"
+        extras_require["torch"] = f"featomic-torch @ {FEATOMIC_TORCH_SRC.as_uri()}"
     else:
         # we are building from a sdist/installing from a wheel
         extras_require["torch"] = "featomic-torch"

python/featomic_torch/build-backend/backend.py

@@ -2,12 +2,13 @@
 # dependencies to featomic, using the local version if it exists, and otherwise
 # falling back to the one on PyPI.
 import os
+import pathlib
 
 from setuptools import build_meta
 
 
-ROOT = os.path.realpath(os.path.join(os.path.dirname(__file__), ".."))
-FEATOMIC_SRC = os.path.realpath(os.path.join(ROOT, "..", "featomic"))
+ROOT = pathlib.Path(__file__).parent.parent.resolve()
+FEATOMIC_SRC = (ROOT / ".." / "featomic").resolve()
 FORCED_FEATOMIC_VERSION = os.environ.get("FEATOMIC_TORCH_BUILD_WITH_FEATOMIC_VERSION")
 
 FEATOMIC_NO_LOCAL_DEPS = os.environ.get("FEATOMIC_NO_LOCAL_DEPS", "0") == "1"
@@ -17,12 +18,12 @@
     # from a sdist on a non-released version
     FEATOMIC_DEP = f"featomic =={FORCED_FEATOMIC_VERSION}"
 
-elif not FEATOMIC_NO_LOCAL_DEPS and os.path.exists(FEATOMIC_SRC):
+elif not FEATOMIC_NO_LOCAL_DEPS and FEATOMIC_SRC.exists():
     # we are building from a git checkout
-    FEATOMIC_DEP = f"featomic @ file://{FEATOMIC_SRC}"
+    FEATOMIC_DEP = f"featomic @ {FEATOMIC_SRC.as_uri()}"
 else:
     # we are building from a sdist
-    FEATOMIC_DEP = "featomic >=0.6.6rc1,<0.7"
+    FEATOMIC_DEP = "featomic >=0.6.6,<0.7"
 
 FORCED_TORCH_VERSION = os.environ.get("FEATOMIC_TORCH_BUILD_WITH_TORCH_VERSION")
 if FORCED_TORCH_VERSION is not None:
@@ -42,7 +43,7 @@ def get_requires_for_build_wheel(config_settings=None):
     return defaults + [
         "cmake",
         TORCH_DEP,
-        "metatensor-torch >=0.9.0rc6,<0.10",
-        "metatomic-torch >=0.1.12rc2,<0.2",
+        "metatensor-torch >=0.9.0,<0.10",
+        "metatomic-torch >=0.1.12,<0.2",
         FEATOMIC_DEP,
     ]