Release featomic torch v0.6.0 rc2

featomic-torch/CHANGELOG.md

@@ -0,0 +1,37 @@
+# Changelog
+
+All notable changes to featomic are documented here, following the [keep
+a changelog](https://keepachangelog.com/en/1.1.0/) format. This project follows
+[Semantic Versioning](https://semver.org/spec/v2.0.0.html).
+
+## [Unreleased](https://github.com/metatensor/featomic/)
+
+<!-- Possible sections for each package:
+
+### Added
+
+### Fixed
+
+### Changed
+
+### Removed
+-->
+
+### Added
+
+- C++ and Python TorchScript bindings to `featomic`, making all calculators
+  accessible from TorchScript models.
+
+- Integration of the TorchScript calculators with
+  [metatensor-torch-atomistic](https://docs.metatensor.org/latest/atomistic/index.html),
+  using the `System` class from this package as a system provider, and
+  integrating with neighbor lists provided by the simulation engine through
+  metatensor.
+
+- Automatic integration with (Py)Torch automatic differentiation system. If any
+  of the inputs requires gradients, then `featomic-torch` will compute them,
+  store them, and integrate them with a custom backward function on the
+  calculator output.
+
+- Re-export of Python tools for Clebsch-Gordan tensor products from `featomic`,
+  in a TorchScript-compatible way.

featomic-torch/VERSION

@@ -1 +1 @@
-0.6.0-rc1
+0.6.0-rc2

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 "0.6.0-rc1")
+set(REQUIRED_FEATOMIC_TORCH_VERSION "0.6.0-rc2")
 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/CHANGELOG.md

@@ -0,0 +1,61 @@
+# Changelog
+
+All notable changes to featomic are documented here, following the [keep
+a changelog](https://keepachangelog.com/en/1.1.0/) format. This project follows
+[Semantic Versioning](https://semver.org/spec/v2.0.0.html).
+
+## [Unreleased](https://github.com/metatensor/featomic/)
+
+<!-- Possible sections for each package:
+
+### Added
+
+### Fixed
+
+### Changed
+
+### Removed
+-->
+
+
+### Added
+
+- Multiple atomistic features calculators with a native implementation:
+    - SOAP spherical expansion, radial spectrum, power spectrum and spherical
+      expansion for pairs of atoms;
+    - LODE spherical expansion;
+    - Neighbor list;
+    - Sorted distances vector;
+    - Atomic composition.
+
+- All the calculator outputs are stored in
+  [metatensor's](https://docs.metatensor.org/) `TensorMap` objects. This allow
+  to both store the features in a very sparse format, saving memory; and to
+  store different irreducible representations (for SO(3) equivariant atomsitic
+  features)
+
+- Most of the calculators can compute gradients with respect to `positions`,
+  `cell` or `stress`, storing them in the `gradient()` of metatensor's
+  `TensorBlock`.
+
+- All the native calculators are exposed through a C API, and accessible from
+  multiple languages: Rust, C++ and Python.
+
+- Interface to mutliple system providers, and a way to define custom system
+  providers in user code. The following system providers are supported from
+  Python: ASE (https://wiki.fysik.dtu.dk/ase/); chemfiles
+  (https://chemfiles.org/); and PySCF (https://pyscf.org/)
+
+- Python-only calculators, based on Clebsch-Gordan tensor products to combine
+  equivariant featurizations. This includes
+    - PowerSpectrum, able to combine two different spherical expansions
+    - `EquivariantPowerSpectrum`, the same but producing features both invariant
+      and covariant with respect to rotations
+    - `DensityCorrelations` to compute arbitrary body-order density correlations;
+    - `ClebschGordanProduct`, the core building block that does a single
+      Clebsch-Gordan tensor product.
+
+- Python tools to define custom atomic density and radial basis functions, and
+  then compute splines for the radial integral apearing in SOAP and LODE
+  spherical expansions. This enables using these native calculators with
+  user-defined atomic densities and basis functions.