chore: sync main into develop and start beta.2 development

.github/ISSUE_TEMPLATE/01_bug_report.yml

@@ -84,7 +84,7 @@ body:
     id: rustiq_version
     attributes:
       label: RustiQ version or commit
-      placeholder: v0.1.0-alpha.1 or commit SHA
+      placeholder: v0.1.0-beta.1 or commit SHA
     validations:
       required: true
 

.github/workflows/release-smoke.yml

@@ -1,6 +1,8 @@
 name: Release artifact smoke test
 
 on:
+  pull_request:
+    branches: [main]
   workflow_dispatch:
     inputs:
       ref:
@@ -12,6 +14,10 @@ on:
 permissions:
   contents: read
 
+concurrency:
+  group: release-smoke-${{ github.event.pull_request.number || github.ref }}
+  cancel-in-progress: true
+
 jobs:
   manual:
     uses: ./.github/workflows/build-release-manual.yml

.github/workflows/release.yml

@@ -95,7 +95,7 @@ jobs:
 
   # Build and packages all the platform-specific things
   build-local-artifacts:
-    name: build-local-artifacts (${{ join(matrix.targets, ', ') }})
+    name: Build platform artifacts
     # Let the initial task tell us to not run (currently very blunt)
     needs:
       - plan

CHANGELOG.md

@@ -7,7 +7,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
-The following capabilities are intended for the first public beta, `v0.1.0-beta.1`.
+## [0.1.0-beta.1] - 2026-11-12
+
 
 ### Added
 
@@ -58,4 +59,5 @@ The following capabilities are intended for the first public beta, `v0.1.0-beta.
 - The MP2 workspace budget does not bound total process memory; AO integral
   storage can still grow rapidly with basis size.
 
-[Unreleased]: https://github.com/mveril/RustiQ/commits/main/
+[Unreleased]: https://github.com/mveril/RustiQ/compare/v0.1.0-beta.1...HEAD
+[0.1.0-beta.1]: https://github.com/mveril/RustiQ/releases/tag/v0.1.0-beta.1

CITATION.cff

@@ -5,7 +5,9 @@ type: software
 authors:
   - family-names: Veril
     given-names: Mickael
-version: 0.1.0-alpha.1
-license: MIT OR Apache-2.0
+version: 0.1.0-beta.2.dev
+license:
+  - MIT
+  - Apache-2.0
 repository-code: https://github.com/mveril/RustiQ
-abstract: A Rust prototype for modern quantum chemistry software.
+abstract: Experimental quantum chemistry software written in Rust, providing a reusable scientific library and CLI. RustiQ-authored code is available under MIT OR Apache-2.0.

Cargo.toml

@@ -67,7 +67,7 @@ tokio = { version = "1", default-features = false }
 name = "rustiq-chem"
 description = "A modern command-line application for quantum chemistry, written in Rust"
 authors.workspace = true
-version = "0.1.0-alpha.1.dev"
+version = "0.1.0-beta.2.dev"
 edition.workspace = true
 license.workspace = true
 repository.workspace = true
@@ -91,7 +91,7 @@ completions = ["dep:clap_complete", "dep:clap_complete_nushell", "dep:sysinfo"]
 
 [dependencies]
 bytesize.workspace = true
-rustiq-core = { package = "rustiq-chem-core", path = "crates/rustiq-core", version = "0.1.0-alpha.1.dev", default-features = false }
+rustiq-core = { package = "rustiq-chem-core", path = "crates/rustiq-core", version = "0.1.0-beta.2.dev", default-features = false }
 directories = "6"
 miette = { workspace = true, features = ["fancy"] }
 clap = { version = "4.6", features = ["cargo", "derive", "env"] }

README.md

@@ -34,12 +34,18 @@ and [the first H₂ calculation](https://mveril.github.io/RustiQ/getting-started
 Release archives contain the executable and licenses; obtain basis data and
 create calculation inputs as shown in those guides.
 
+Once the beta is published, install it from crates.io with
+`cargo install --locked rustiq-chem --version '=0.1.0-beta.1'`, or install the
+tagged flake’s default package with
+`nix profile install 'github:mveril/RustiQ/v0.1.0-beta.1'`.
+See the installation guide for prerequisites and supported Nix platforms.
+
 To build from source, install Git, Rust through [rustup](https://rustup.rs/), a
 C/C++ build toolchain, and CMake; see [manual setup](docs/src/development/manual-setup.md).
 Alternatively, enter `nix develop .#rust` after cloning:
 
 ```sh
-git clone https://github.com/mveril/RustiQ.git
+git clone --branch develop --single-branch https://github.com/mveril/RustiQ.git
 cd RustiQ
 cargo build --locked
 cargo run --locked -- basis import tests/data/sto-3g.json

THIRD-PARTY-NOTICES.sha256

@@ -1 +1 @@
-2fbcaed6277c0ee1532734dbf6474fea1965985e94c34c8fe07ab9ea0dbaf992  THIRD-PARTY-NOTICES.txt
+3f1859908faa6531c31671624f15e6339819bd08c6ba0e70bc6c9cd6305d12d9  THIRD-PARTY-NOTICES.txt

crates/rustiq-core/Cargo.toml

@@ -2,7 +2,7 @@
 name = "rustiq-chem-core"
 description = "A reusable Rust library for modern quantum chemistry software"
 authors.workspace = true
-version = "0.1.0-alpha.1.dev"
+version = "0.1.0-beta.2.dev"
 edition.workspace = true
 license.workspace = true
 repository.workspace = true
@@ -28,6 +28,7 @@ online = ["dep:reqwest", "dep:tokio"]
 bench = []
 
 [dependencies]
+itertools = { version = "0.14", default-features = false }
 miette.workspace = true
 reqwest = { version = "0.13", default-features = false, optional = true, features = [
   "json",
@@ -48,7 +49,7 @@ bounded-vec-deque = "0.1.1"
 thiserror.workspace = true
 rand.workspace = true
 rand_chacha = "0.10"
-petname = { version = "3.2", default-features = false }
+petname = { version = "3.1", default-features = false }
 rand_distr = "0.6"
 special = { version = "0.14", default-features = false, features = ["std"] }
 factorial = "0.4.0"

docs/src/development/docker-setup.md

@@ -63,7 +63,7 @@ cross-architecture emulation into the comparison.
 Open a terminal on your computer and download the project:
 
 ```sh
-git clone https://github.com/mveril/RustiQ.git
+git clone --branch develop --single-branch https://github.com/mveril/RustiQ.git
 cd RustiQ
 ```
 

docs/src/development/manual-setup.md

@@ -27,7 +27,7 @@ Install Git and Rust through [`rustup`](https://rustup.rs/), then use Cargo
 directly on Linux, macOS, or Windows:
 
 ```sh
-git clone https://github.com/mveril/RustiQ.git
+git clone --branch develop --single-branch https://github.com/mveril/RustiQ.git
 cd RustiQ
 rustup show
 cargo build --locked

docs/src/development/nix-packages.md

@@ -2,7 +2,7 @@
 
 The flake also exposes `legacyPackages.<system>.cpuTarget`, a function accepting
 an LLVM CPU name and returning a CPU-specific RustiQ package. See the
-[installation guide](../getting-started/installation.md#install-with-nix) for
+[Nix installation guide](../getting-started/installation-nix.md#optional-cpu-specific-build) for
 commands and portability considerations. The default package remains portable.
 
 The packages below are declared in [`flake.nix`](https://github.com/mveril/RustiQ/blob/main/flake.nix). All four
@@ -96,7 +96,10 @@ The flake also exposes `nix build .#book` to build this manual,
 `nix build .#cargo-artifacts` for cached Cargo dependency artifacts, and
 `nix build .#pyscf-environment` for the base PySCF environment. These are build
 outputs rather than development shells. The default package is the RustiQ CLI
-binary, available through `nix build`. Its online manual follows the Cargo
+binary, available through `nix build` or explicitly through `nix build .#default`.
+Install a tagged version with `nix profile install github:mveril/RustiQ/vVERSION`,
+replacing `vVERSION` with a published tag. Both development and release revisions
+use this default package. Its online manual follows the Cargo
 version: a `dev` prerelease identifier selects development documentation;
 other versions select the matching versioned manual. No release flag is needed.
 See [releasing](releasing.md#preparing-a-release).

docs/src/development/nix-setup.md

@@ -94,7 +94,7 @@ Install Nix with flakes enabled, clone the repository, and enter the development
 shell manually:
 
 ```sh
-git clone https://github.com/mveril/RustiQ.git
+git clone --branch develop --single-branch https://github.com/mveril/RustiQ.git
 cd RustiQ
 nix develop
 ```
@@ -144,7 +144,7 @@ nix build
 Install both Nix and `direnv`, enable the direnv hook for your shell, then run:
 
 ```sh
-git clone https://github.com/mveril/RustiQ.git
+git clone --branch develop --single-branch https://github.com/mveril/RustiQ.git
 cd RustiQ
 direnv allow
 ```

docs/src/development/releasing.md

@@ -33,13 +33,17 @@ out-of-date generated workflow. Keep the pin synchronized with the intended
 upload-artifact release when updating the workflow or cargo-dist. Preserve the
 custom `build-manual` job, the local-build dependency on it, and the download
 into `manual/html/` when regenerating the release workflow; generated defaults do
-not contain this offline-manual integration.
+not contain this offline-manual integration. Preserve the static local-build job
+name, `Build platform artifacts`, so pull requests that skip artifact builds
+display a readable name before the target matrix is expanded.
 
 ### Release rehearsal
 
-Run **Actions → Release artifact smoke test → Run workflow** and select the
-commit, branch, or tag to rehearse. The manually triggered workflow builds the
-configured target archive with the pinned dist version on each target's native
+The **Release artifact smoke test** workflow runs automatically on pull requests
+targeting `main`, testing the prospective merge commit. To rehearse another
+revision, run **Actions → Release artifact smoke test → Run workflow** and select
+the commit, branch, or tag. New runs cancel older rehearsals for the same pull
+request or selected workflow ref. The workflow builds the configured target archive with the pinned dist version on each target's native
 GitHub-hosted runner. It extracts that archive, verifies its dist-generated
 SHA-256 checksum, starts the packaged `rustiq` executable, checks `--help`,
 and runs the checked-in H2/STO-3G regression with a copied local basis fixture
@@ -68,12 +72,12 @@ system installations. The rehearsal requires the combined `sha256.sum` generated
 dist build and verifies each tested archive against it. A checksum made during a rehearsal does not independently validate
 a published release.
 
-The rehearsal has read-only repository permissions and only a
-`workflow_dispatch` trigger. It does not run dist's `host` command, upload
+The rehearsal has read-only repository permissions and supports `pull_request`
+events targeting `main` and manual `workflow_dispatch` runs. It does not run dist's `host` command, upload
 release assets, create a GitHub Release, create tags, or publish crates. It
 complements `.github/workflows/release.yml`, whose dispatched release path builds
-and publishes the release assets; ordinary pull requests continue to use the
-generated plan-only check.
+and publishes the release assets. Pull requests targeting `develop` continue
+to use the generated plan-only check without the six-target rehearsal.
 
 Each executable archive includes `rustiq` (named `rustiq.exe` on Windows),
 the README, `LICENSE-MIT`, `LICENSE-APACHE`, `COPYING`, `DISTRIBUTION.md`, and
@@ -268,7 +272,7 @@ if the Nixpkgs package differs:
 cargo install cargo-dist --version 0.34.0 --locked
 ```
 
-Development takes place on the default `develop` branch. Use a version ending
+Development takes place on the `develop` branch. Use a version ending
 in `.dev`, keeping both crate versions and the internal dependency synchronized.
 Prepare a release on a `chore/*` task branch from `develop`: remove the development
 identifier, finalize the dated changelog, and update `Cargo.lock`.

docs/src/getting-started/first-calculation.md

@@ -1,9 +1,10 @@
 # First H₂ calculation
 
-## Using only the release binary
+## Using an installed release
 
-Copy the following geometry into a file named `h2.xyz` in your working
-directory. It is the same geometry used by the checked-in sample:
+The following commands work after installing a release from a GitHub archive,
+Cargo, or Nix. Copy the following geometry into a file named `h2.xyz` in your
+working directory. It is the same geometry used by the checked-in sample:
 
 ```text
 {{#include ../../../samples/h2/molecule.xyz}}