OmniPotentRPC/rgpot: v1.0.0

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Authors: Rohit Goswami
Cited by: 0

Abstract

1.2.0 - 2026-06-24 Added XTBPot: GFN tight-binding via the xtb C API (GFNFF, GFN0/1/2-xTB). Feature-gated with -Dwith_xtb=true. RPC names XTB, GFNFF, GFN0xTB, GFN1xTB. (#35) TBLitePot: GFN tight-binding via the tblite C API (GFN1, GFN2, IPEA1). Feature-gated with -Dwith_tblite=true. (#36) MetatomicPot: load metatomic TorchScript models directly in C++ (vesin neighbor lists, autograd forces). Feature-gated with -Dwith_metatomic=true. Requires vesin 0.5+ (VesinDevice{VesinCPU, 0}). (#37) Units module (rgpot/units.hpp): CODATA 2018 constants plus a runtime unit expression parser, with Cap'n Proto lengthUnit/energyUnit negotiation on the RPC boundary. (#38) Developer Lockstep monorepo release via cocogitto 7 + towncrier + potctl (potctl/, not published): cog bump runs potctl release sync then towncrier then potctl release assert --require-changelog; release.yml publishes rgpot-core on stable v* tags. CI potentials.yml builds xtb/tblite and metatomic/vesin backends. Release tooling in potctl (Rust workspace crate): lockstep assert (meson/CMake/cargo/towncrier/pixi), fail-fast CHANGELOG gate, release sync writes all surfaces, cargo publish --locked only, RC tags skip crates.io, release-prepare cargo dry-run, SECURITY.md and CODEOWNERS for release surfaces. Fixed MetatomicPot: target vesin 0.5+ VesinDevice struct ({VesinDeviceKind, device_id}, pass VesinDevice{VesinCPU, 0}) and zero-initialized VesinOptions (sorted / algorithm).

Fields of Study & Subjects

Parallel Computing and Optimization Techniques Advanced Chemical Physics Studies Distributed and Parallel Computing Systems

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
15 February 2026
Language
EN