From 0f9cf5e77fd603919eab1bd7e52902df0c5cf73f Mon Sep 17 00:00:00 2001 From: Shuhei Ohno Date: Mon, 10 Aug 2026 23:11:08 +0900 Subject: [PATCH] Prepare v0.1.0 release --- NEWS.md | 74 ++++++++++++++++++++++++++++++++++++++++++++++++++++ Project.toml | 2 +- 2 files changed, 75 insertions(+), 1 deletion(-) create mode 100644 NEWS.md diff --git a/NEWS.md b/NEWS.md new file mode 100644 index 0000000..2052c0e --- /dev/null +++ b/NEWS.md @@ -0,0 +1,74 @@ +# TwoBody.jl release notes + +## v0.1.0 — 2026-08-10 + +TwoBody.jl v0.1.0 adds variational Monte Carlo calculations and a benchmark +Hamiltonian database, improves the Rayleigh–Ritz workflow, and simplifies the +public operator API. This release contains breaking API changes; see the +migration notes below. + +### Highlights + +- Added `VariationalMonteCarlo` with symmetric Metropolis sampling, burn-in, + thinning, multiple walkers, reproducible random-number generation, sampling + diagnostics, and ForwardDiff-based local-energy evaluation. +- Added a benchmark Hamiltonian database with lookup and registration support + for reusable physical systems. +- Improved Rayleigh–Ritz results and examples, including updated Antique.jl + integration. +- Added tested VMC and database guides and made database examples executable in + Documenter. + +### Breaking changes + +Hamiltonian operator types now use concise mathematical names. The old names +have been removed rather than retained as aliases: + +| Before | v0.1.0 | +| --- | --- | +| `NonRelativisticKinetic` | `Kinetic` | +| `ConstantPotential` | `Constant` | +| `LinearPotential` | `Linear` | +| `CoulombPotential` | `Coulomb` | +| `PowerLawPotential` | `PowerLaw` | +| `GaussianPotential` | `Gaussian` | +| `ExponentialPotential` | `Exponential` | +| `YukawaPotential` | `Yukawa` | +| `DeltaPotential` | `Delta` | +| `FunctionPotential` | `Custom` | +| `UniformGridPotential` | `Tabulated` | + +For example, update + +```julia +Hamiltonian( + NonRelativisticKinetic(ℏ=1, m=1), + CoulombPotential(coefficient=-1), +) +``` + +to + +```julia +Hamiltonian( + Kinetic(ℏ=1, m=1), + Coulomb(coefficient=-1), +) +``` + +### Compatibility and maintenance + +- Updated Antique.jl examples and tests for Antique.jl 0.15. +- Fixed documentation deployment after the repository moved to the + `JuliaFewBody` organization. +- Updated stable, development, repository, and documentation links for the new + repository location. + +### Included pull requests + +- #16 — Add the benchmark Hamiltonian database. +- #19 — Update Antique.jl test API usage. +- #22 — Add variational Monte Carlo. +- #23 — Simplify Hamiltonian operator names. +- #24 — Fix documentation deployment after the repository transfer. +- #25 — Make database documentation examples executable. diff --git a/Project.toml b/Project.toml index 74c6852..ae3ba08 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "TwoBody" uuid = "a92d7657-722c-45a6-9d18-9da4c8a753b6" authors = ["Shuhei Ohno"] -version = "0.0.10" +version = "0.1.0" [deps] ArnoldiMethod = "ec485272-7323-5ecc-a04f-4719b315124d"