Changelog¶

Author:

Rohit Goswami

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

XTBPot: GFN tight-binding potential via xtb (GFNFF, GFN0, GFN1, GFN2). Feature-gated with -Dwith_xtb=true. (#35)
TBLitePot: GFN tight-binding potential via tblite (GFN1, GFN2, IPEA1). Feature-gated with -Dwith_tblite=true. (#36)
MetatomicPot: ML atomistic models via metatomic/PyTorch with autograd forces and vesin neighbor lists. Feature-gated with -Dwith_metatomic=true. (#37)
Shared unit conversion header (rgpot/units.hpp) with CODATA 2018 physical constants for Angstrom/Bohr, Hartree/eV, and Boltzmann conversions. (#38)

MSVC/clang-cl compatibility: use /W3 instead of GCC/Clang warning flags and skip -lstdc++ link arg on Windows (#31)

External integration guide covering namespace collision mitigation when embedding rgpot as a subproject (#30)

CI dependency bumps and cleanup to prevent trailing whitespace in generated headers (#29)

doc(arch): add architecture guide covering layer diagram, error conventions, and how to register new potentials
feat(build): add release CI workflow, meson subproject install guards, CMake FetchContent readiness, and package version config
feat(cache): add a RocksDB integration
feat(ci): add rust_tests job using cargo-nextest on Ubuntu and macOS with default and --all-features configurations
feat(cpp): add C++ RAII wrappers (include/rgpot/) — PotentialHandle, InputSpec, CalcResult, RpcClient, Error, with full Doxygen documentation
feat(rpc): add feature-gated Cap’n Proto RPC client and server in Rust, sharing the existing Potentials.capnp schema with the C++ side
feat(rpc): initialize a C style integration to the server
feat(rpc): initialize a server component
feat(rust): add Rust core library (rgpot-core/) with #[repr(C)] types, callback-based potential dispatch, status codes, thread-local error handling, and auto-generated C header via cbindgen
feat(rust): integrate DLPack tensor exchange protocol via dlpk crate — core types now use DLManagedTensorVersioned* for device-agnostic data exchange, with borrowed (non-owning) and owned tensor helpers in new tensor module
test(rust): add 39 unit tests covering types, status codes, potential lifecycle, C API, null-pointer handling, error propagation, and free_fn invocation

chore(build): add Meson with_rust_core option, rust-test / rust-test-all pixi tasks, and cargo-nextest dependency

fix(cpp): remove incorrect extern "C" trampolines from LJPot.hpp and CuH2Pot.hpp that used raw int returns and void* params; use typed PotentialHandle::from_impl<>() template instead