Update installation instruction

.github/workflows/coverage.yml

@@ -44,9 +44,9 @@ jobs:
         run: sudo apt install -y lcov
 
       - name: Setup sccache
-        uses: mozilla-actions/sccache-action@v0.0.6
+        uses: mozilla-actions/sccache-action@v0.0.9
         with:
-          version: "v0.8.2"
+          version: "v0.10.0"
 
       - name: Setup sccache environnement variables
         run: |

.github/workflows/python-tests.yml

@@ -45,9 +45,9 @@ jobs:
           python -m pip install tox
 
       - name: Setup sccache
-        uses: mozilla-actions/sccache-action@v0.0.3
+        uses: mozilla-actions/sccache-action@v0.0.9
         with:
-          version: "v0.5.4"
+          version: "v0.10.0"
 
       - name: Setup sccache environnement variables
         run: |

.github/workflows/rust-tests.yml

@@ -105,9 +105,9 @@ jobs:
           sudo apt-get install -y valgrind
 
       - name: Setup sccache
-        uses: mozilla-actions/sccache-action@v0.0.3
+        uses: mozilla-actions/sccache-action@v0.0.9
         with:
-          version: "v0.5.4"
+          version: "v0.10.0"
 
       - name: Setup sccache environnement variables
         run: |
@@ -143,9 +143,9 @@ jobs:
           toolchain: stable
 
       - name: Setup sccache
-        uses: mozilla-actions/sccache-action@v0.0.6
+        uses: mozilla-actions/sccache-action@v0.0.9
         with:
-          version: "v0.8.2"
+          version: "v0.10.0"
 
       - name: Setup sccache environnement variables
         run: |

.github/workflows/torch-tests.yml

@@ -13,7 +13,7 @@ concurrency:
 jobs:
   tests:
     runs-on: ${{ matrix.os }}
-    name: ${{ matrix.os }} / Torch ${{ matrix.torch-version }}
+    name: ${{ matrix.os }} / Torch ${{ matrix.torch-version }}${{ matrix.extra-name }}
     container: ${{ matrix.container }}
     strategy:
       matrix:
@@ -29,7 +29,7 @@ jobs:
             cargo-test-flags: --release
             do-valgrind: true
 
-          - os: ubuntu-20.04
+          - os: ubuntu-22.04
             container: ubuntu:20.04
             extra-name: ", cmake 3.16"
             torch-version: "2.6"
@@ -53,7 +53,9 @@ jobs:
         run: |
           apt update
           apt install -y software-properties-common
-          apt install -y cmake make gcc g++ git curl
+          add-apt-repository ppa:deadsnakes/ppa
+          apt install -y cmake make gcc g++ git curl python3.10 python3.10-venv
+          update-alternatives --install /usr/local/bin/python python /usr/bin/python3.10 1
 
       - uses: actions/checkout@v4
         with:
@@ -70,6 +72,7 @@ jobs:
 
       # we get torch from pip to run the C++ test
       - name: setup Python
+        if: matrix.container != 'ubuntu:20.04'
         uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
@@ -81,9 +84,9 @@ jobs:
           sudo apt-get install -y valgrind
 
       - name: Setup sccache
-        uses: mozilla-actions/sccache-action@v0.0.6
+        uses: mozilla-actions/sccache-action@v0.0.9
         with:
-          version: "v0.8.2"
+          version: "v0.10.0"
 
       - name: Setup sccache environnement variables
         run: |

docs/featomic-json-schema/Cargo.toml

@@ -14,5 +14,5 @@ test = false
 
 [dependencies]
 featomic = {path = "../../featomic"}
-schemars = "=1.0.0-alpha.15"
+schemars = "=1.0.0-alpha.17"
 serde_json = "1"

docs/src/get-started/installation.rst

@@ -2,19 +2,30 @@ Installation
 ============
 
 You can install featomic in different ways depending on which language you plan
-to use it from. In all cases you will need a Rust compiler, which you can
-install using `rustup <https://rustup.rs/>`_ or your OS package manager.
+to use it from.
 
 .. _install-python-lib:
 
 Installing the Python module
 ----------------------------
 
-For building and using the Python package, clone the repository using `git
-<https://git-scm.com>`_ and install featomic using `pip
-<https://pip.pypa.io>`_.
+Pre-compiled wheels
+^^^^^^^^^^^^^^^^^^^
 
-From source:
+The easiest way to install featomic is to use `pip <https://pip.pypa.io>`_.
+
+.. code-block:: bash
+
+    pip install --upgrade pip
+    pip install featomic
+
+
+Building from source
+^^^^^^^^^^^^^^^^^^^^
+
+If you want to build the code from source, you'll need a Rust compiler, which
+you can install using `rustup <https://rustup.rs/>`_ or your OS package manager;
+and `git <https://git-scm.com>`_.
 
 .. code-block:: bash
 
@@ -29,15 +40,6 @@ From source:
     pip install git+https://github.com/metatensor/featomic
 
 
-Featomic is also provided as prebuilt wheel which avoids the intermediate step
-of building the package with a Rust compiler from the source code.
-
-.. code-block:: bash
-
-    pip install --upgrade pip
-    pip install --extra-index-url https://luthaf.fr/nightly-wheels/ featomic
-
-
 .. _install-c-lib:
 
 Installing the C/C++ library
@@ -101,17 +103,24 @@ Installing the TorchScript bindings
 For usage from Python
 ^^^^^^^^^^^^^^^^^^^^^
 
-Building from source:
+You can install the code with ``pip``:
+
+.. code-block:: bash
+
+    pip install --upgrade pip
+    pip install featomic[torch]
+
+
+You can also build the code from source
 
 .. code-block:: bash
 
+    pip install --upgrade pip
+
     git clone https://github.com/metatensor/featomic
     cd featomic/python/featomic_torch
     pip install .
 
-    # Make sure you are using the latest version of pip
-    pip install --upgrade pip
-
     # alternatively, the same thing in a single command
     pip install git+https://github.com/metatensor/featomic#subdirectory=python/featomic_torch
 

featomic-torch/Cargo.toml

@@ -10,7 +10,7 @@ test = false
 doctest = false
 
 [dev-dependencies]
-which = "5"
+which = "7"
 
 [lints.rust]
 unexpected_cfgs = { level = "warn", check-cfg = ['cfg(tarpaulin)'] }

featomic/Cargo.toml

@@ -39,25 +39,28 @@ time-graph = "0.3.0"
 
 serde = { version = "1", features = ["derive"] }
 serde_json = "1"
-schemars = "=1.0.0-alpha.15"
+schemars = "=1.0.0-alpha.17"
 
 chemfiles = {version = "0.10", optional = true}
 
 approx = "0.5"
 
 [build-dependencies]
-cbindgen = { version = "0.27", default-features = false }
+cbindgen = { version = "0.28", default-features = false }
 fs_extra = "1"
 metatensor = "0.2"
 
 [dev-dependencies]
 criterion = "0.5"
-which = "5"
+which = "7"
 glob = "0.3"
 ndarray-npy = "0.9"
 flate2 = "1.0.20"
 time-graph = {version = "0.3.0", features = ["table", "json"]}
 
+# Pin half to the last version supporting rustc 1.74
+half = "=2.4.1"
+
 
 [[bench]]
 name = "spherical-harmonics"

featomic/include/featomic.h

@@ -146,7 +146,7 @@ typedef struct featomic_pair_t {
  * implement the rust `System` trait in C and other languages. Speaking in Rust
  * terms, `user_data` contains a pointer (analog to `Box<Self>`) to the struct
  * implementing the `System` trait; and then there is one function pointers
- * (`Option<unsafe extern fn(XXX)>`) for each function in the `System` trait.
+ * (`Option<unsafe extern "C" fn(XXX)>`) for each function in the `System` trait.
  *
  * The `featomic_status_t` return value for the function is used to communicate
  * error messages. It should be 0/`FEATOMIC_SUCCESS` in case of success, any

featomic/src/c_api/calculator.rs

@@ -51,7 +51,7 @@ impl DerefMut for featomic_calculator_t {
 ///          to get the error message.
 #[no_mangle]
 #[allow(clippy::module_name_repetitions)]
-pub unsafe extern fn featomic_calculator(name: *const c_char, parameters: *const c_char) -> *mut featomic_calculator_t {
+pub unsafe extern "C" fn featomic_calculator(name: *const c_char, parameters: *const c_char) -> *mut featomic_calculator_t {
     let mut raw = std::ptr::null_mut();
     let unwind_wrapper = std::panic::AssertUnwindSafe(&mut raw);
     let status = catch_unwind(move || {
@@ -84,7 +84,7 @@ pub unsafe extern fn featomic_calculator(name: *const c_char, parameters: *const
 ///          `FEATOMIC_SUCCESS`, you can use `featomic_last_error()` to get the
 ///          full error message.
 #[no_mangle]
-pub unsafe extern fn featomic_calculator_free(calculator: *mut featomic_calculator_t) -> featomic_status_t {
+pub unsafe extern "C" fn featomic_calculator_free(calculator: *mut featomic_calculator_t) -> featomic_status_t {
     catch_unwind(|| {
         if !calculator.is_null() {
             let boxed = Box::from_raw(calculator);
@@ -110,7 +110,7 @@ pub unsafe extern fn featomic_calculator_free(calculator: *mut featomic_calculat
 ///          `FEATOMIC_SUCCESS`, you can use `featomic_last_error()` to get the full
 ///          error message.
 #[no_mangle]
-pub unsafe extern fn featomic_calculator_name(
+pub unsafe extern "C" fn featomic_calculator_name(
     calculator: *const featomic_calculator_t,
     name: *mut c_char,
     bufflen: usize
@@ -138,7 +138,7 @@ pub unsafe extern fn featomic_calculator_name(
 ///          `FEATOMIC_SUCCESS`, you can use `featomic_last_error()` to get the full
 ///          error message.
 #[no_mangle]
-pub unsafe extern fn featomic_calculator_parameters(
+pub unsafe extern "C" fn featomic_calculator_parameters(
     calculator: *const featomic_calculator_t,
     parameters: *mut c_char,
     bufflen: usize
@@ -167,7 +167,7 @@ pub unsafe extern fn featomic_calculator_parameters(
 ///          `FEATOMIC_SUCCESS`, you can use `featomic_last_error()` to get the full
 ///          error message.
 #[no_mangle]
-pub unsafe extern fn featomic_calculator_cutoffs(
+pub unsafe extern "C" fn featomic_calculator_cutoffs(
     calculator: *const featomic_calculator_t,
     cutoffs: *mut *const f64,
     cutoffs_count: *mut usize
@@ -389,7 +389,7 @@ pub struct featomic_calculation_options_t {
 ///          `FEATOMIC_SUCCESS`, you can use `featomic_last_error()` to get the full
 ///          error message.
 #[no_mangle]
-pub unsafe extern fn featomic_calculator_compute(
+pub unsafe extern "C" fn featomic_calculator_compute(
     calculator: *mut featomic_calculator_t,
     descriptor: *mut *mut mts_tensormap_t,
     systems: *mut featomic_system_t,

featomic/src/c_api/logging.rs

@@ -36,7 +36,7 @@ pub const FEATOMIC_LOG_LEVEL_TRACE: i32 = 5;
 /// or `FEATOMIC_LOG_LEVEL_TRACE`. The second argument is a NULL-terminated string
 /// containing the message associated with the log event.
 #[allow(non_camel_case_types)]
-pub type featomic_logging_callback_t = Option<unsafe extern fn(level: i32, message: *const std::os::raw::c_char)>;
+pub type featomic_logging_callback_t = Option<unsafe extern "C" fn(level: i32, message: *const std::os::raw::c_char)>;
 
 static GLOBAL_CALLBACK: Lazy<Mutex<featomic_logging_callback_t>> = Lazy::new(|| Mutex::new(None));
 
@@ -48,7 +48,7 @@ struct FeatomicLogger;
 /// function will be called on all log events. If a logging callback was already
 /// set, it is replaced by the new one.
 #[no_mangle]
-pub unsafe extern fn featomic_set_logging_callback(callback: featomic_logging_callback_t) -> featomic_status_t {
+pub unsafe extern "C" fn featomic_set_logging_callback(callback: featomic_logging_callback_t) -> featomic_status_t {
     catch_unwind(|| {
         *GLOBAL_CALLBACK.lock().expect("mutex was poisoned") = callback;
         // we allow multiple sets of logger, therefore the result will be ignored

featomic/src/c_api/profiling.rs

@@ -14,7 +14,7 @@ use super::utils::copy_str_to_c;
 ///          `FEATOMIC_SUCCESS`, you can use `featomic_last_error()` to get the full
 ///          error message.
 #[no_mangle]
-pub extern fn featomic_profiling_clear() -> featomic_status_t {
+pub extern "C" fn featomic_profiling_clear() -> featomic_status_t {
     catch_unwind(|| {
         time_graph::clear_collected_data();
         Ok(())
@@ -39,7 +39,7 @@ pub extern fn featomic_profiling_clear() -> featomic_status_t {
 ///          `FEATOMIC_SUCCESS`, you can use `featomic_last_error()` to get the full
 ///          error message.
 #[no_mangle]
-pub extern fn featomic_profiling_enable(enabled: bool) -> featomic_status_t {
+pub extern "C" fn featomic_profiling_enable(enabled: bool) -> featomic_status_t {
     catch_unwind(|| {
         time_graph::enable_data_collection(enabled);
         Ok(())
@@ -61,7 +61,7 @@ pub extern fn featomic_profiling_enable(enabled: bool) -> featomic_status_t {
 ///          `FEATOMIC_SUCCESS`, you can use `featomic_last_error()` to get the full
 ///          error message.
 #[no_mangle]
-pub unsafe extern fn featomic_profiling_get(
+pub unsafe extern "C" fn featomic_profiling_get(
     format: *const c_char,
     buffer: *mut c_char,
     bufflen: usize,

featomic/src/c_api/status.rs

@@ -109,7 +109,7 @@ macro_rules! check_pointers {
 ///
 /// @returns the last error message, as a NULL-terminated string
 #[no_mangle]
-pub unsafe extern fn featomic_last_error() -> *const c_char {
+pub unsafe extern "C" fn featomic_last_error() -> *const c_char {
     let mut result = std::ptr::null();
     let unwind_wrapper = std::panic::AssertUnwindSafe(&mut result);
     let status = catch_unwind(move || {