mveril · Nov 12, 2026 · Nov 8, 2026 · Nov 9, 2026 · Nov 9, 2026 · Nov 10, 2026
diff --git a/.github/ISSUE_TEMPLATE/01_bug_report.yml b/.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
 

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -128,6 +128,27 @@ jobs:
         if: matrix.os == 'windows-latest' && matrix.python-version == '3.12'
         run: uv run --locked --python ${{ matrix.python-version }} pytest tools/reference/test_persistence_interop.py -k reads_rust
 
+  pyscf-native:
+    name: PySCF reference suite (${{ matrix.os }})
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, ubuntu-24.04-arm, macos-15-intel, macos-latest, windows-latest]
+    steps:
+      - name: Checkout
+        uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7.0.1
+      - name: Set up uv
+        uses: astral-sh/setup-uv@68559e99cc807c1eb7e9238fd43a15bba460eec2 # v10.3.3
+        with:
+          python-version: '3.12'
+      - name: Install Rust stable
+        uses: dtolnay/rust-toolchain@4360b52568e2003a75bf9bc1d59f33a8e3fc893c # stable
+      - name: Cache Rust builds
+        uses: Swatinem/rust-cache@d1527c8f67ef9af357290475d4af4b0fab8f12e0 # v2.9.3
+      - name: Run PySCF comparisons
+        run: uv run --locked pytest tools/reference
+
   nix:
     name: Nix flake (${{ matrix.system }})
     runs-on: ${{ matrix.os }}

diff --git a/.github/workflows/release-smoke.yml b/.github/workflows/release-smoke.yml
@@ -1,6 +1,8 @@
 name: Release artifact smoke test
 
 on:
+  pull_request:
+    branches: [main]
   workflow_dispatch:
     inputs:
       ref:
@@ -12,13 +14,17 @@ 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
     with:
       ref: ${{ inputs.ref }}
 
-  smoke:
+  build:
     needs: manual
     name: ${{ matrix.target }}
     strategy:
@@ -32,7 +38,7 @@ jobs:
           - target: x86_64-apple-darwin
             runner: macos-15-intel
           - target: aarch64-apple-darwin
-            runner: macos-14
+            runner: macos-latest
           - target: x86_64-pc-windows-msvc
             runner: windows-2025
           - target: aarch64-pc-windows-msvc
@@ -120,93 +126,174 @@ jobs:
           python -m json.tool dist-manifest.json > /dev/null
           python -c 'import json; from pathlib import Path; files=json.loads(Path("dist-manifest.json").read_text())["upload_files"]; assert isinstance(files, list) and files, "dist manifest has no upload_files"'
           mkdir -p target/distrib
-          cp dist-manifest.json target/distrib/dist-manifest.json
+          cp dist-manifest.json "target/distrib/${{ matrix.target }}-dist-manifest.json"
+
+      - name: Upload distributable packages
+        id: packages
+        if: success()
+        uses: actions/upload-artifact@v7.0.2
+        with:
+          name: rustiq-packages-${{ matrix.target }}
+          path: |
+            target/distrib/*.tar.gz
+            target/distrib/*.zip
+            target/distrib/*.sha256
+            target/distrib/sha256.sum
+            target/distrib/*-dist-manifest.json
+          if-no-files-found: error
 
-      - id: validate
-        name: Validate archive and run H2 calculation
+      - name: Link downloadable packages
+        if: steps.packages.outcome == 'success'
+        shell: bash
+        env:
+          PACKAGE_URL: ${{ steps.packages.outputs.artifact-url }}
+          TARGET: ${{ matrix.target }}
+        run: |
+          printf '[Download packages for %s](%s) (archive and checksums)\n' "$TARGET" "$PACKAGE_URL" >> "$GITHUB_STEP_SUMMARY"
+
+      - name: Upload archive, manifest, and diagnostic logs
+        if: always()
+        uses: actions/upload-artifact@v7.0.2
+        with:
+          name: release-build-${{ matrix.target }}
+          path: |
+            target/distrib/**
+            dist-manifest.json
+            dist-build.log
+            validation.log
+            release-smoke-logs/**
+          if-no-files-found: warn
+
+  global:
+    name: Assemble release packages with dist
+    needs: build
+    runs-on: ubuntu-22.04
+    steps:
+      - uses: actions/checkout@v7
+        with:
+          ref: ${{ inputs.ref || github.sha }}
+          persist-credentials: false
+
+      - uses: dtolnay/rust-toolchain@stable
+
+      - name: Install configured dist version
+        shell: bash
+        run: |
+          set -euo pipefail
+          DIST_VERSION="$(python3 -c 'import re; from pathlib import Path; print(re.search(r"cargo-dist-version\s*=\s*\"([^\"]+)\"", Path("dist-workspace.toml").read_text()).group(1))')"
+          curl --proto '=https' --tlsv1.2 -LsSf "https://github.com/axodotdev/cargo-dist/releases/download/v${DIST_VERSION}/cargo-dist-installer.sh" | sh
+
+      - name: Download native packages
+        uses: actions/download-artifact@9000827ccba6bdab643e8b6fd33ac0654aef8333 # v8.0.2
+        with:
+          pattern: rustiq-packages-*
+          path: target/distrib
+          merge-multiple: true
+
+      - name: Build global release assets
         shell: bash
         run: |
           set -euo pipefail
-          python - <<'PY' 2>&1 | tee validation.log
-          import json
+          dist build --artifacts=global --output-format=json > dist-manifest.json
+          dist print-upload-files-from-manifest --manifest dist-manifest.json > global-upload-files.txt
+          mkdir -p release-packages
+          cp target/distrib/*.tar.gz target/distrib/*.zip target/distrib/*.sha256 release-packages/
+          while IFS= read -r asset; do
+            cp "$asset" release-packages/
+          done < global-upload-files.txt
+
+      - name: Upload complete release packages
+        id: release
+        uses: actions/upload-artifact@v7.0.2
+        with:
+          name: rustiq-release-packages
+          path: release-packages/*
+          if-no-files-found: error
+
+      - name: Link complete release download
+        env:
+          PACKAGE_URL: ${{ steps.release.outputs.artifact-url }}
+        run: |
+          printf '[Download all release packages](%s) — native archives, checksums, and corresponding source.\n' "$PACKAGE_URL" >> "$GITHUB_STEP_SUMMARY"
+
+  smoke:
+    name: Smoke final packages (${{ matrix.target }})
+    needs: global
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - target: x86_64-unknown-linux-gnu
+            runner: ubuntu-22.04
+          - target: aarch64-unknown-linux-gnu
+            runner: ubuntu-24.04-arm
+          - target: x86_64-apple-darwin
+            runner: macos-15-intel
+          - target: aarch64-apple-darwin
+            runner: macos-latest
+          - target: x86_64-pc-windows-msvc
+            runner: windows-2025
+          - target: aarch64-pc-windows-msvc
+            runner: windows-11-arm
+    runs-on: ${{ matrix.runner }}
+    steps:
+      - uses: actions/checkout@v7
+        with:
+          ref: ${{ inputs.ref || github.sha }}
+          persist-credentials: false
+
+      - name: Download final release packages
+        uses: actions/download-artifact@9000827ccba6bdab643e8b6fd33ac0654aef8333 # v8.0.2
+        with:
+          name: rustiq-release-packages
+          path: release-packages
+
+      - name: Validate final archive and run H2 calculation
+        shell: bash
+        env:
+          TARGET: ${{ matrix.target }}
+        run: |
+          set -euo pipefail
+          python - <<'PYTHON' 2>&1 | tee validation.log
+          import os
+          import subprocess
+          import sys
           from pathlib import Path
-          manifest = json.loads(Path("target/distrib/dist-manifest.json").read_text())
-          paths = [Path(p) for p in manifest["upload_files"]]
-          archives = [p for p in paths if p.suffix.lower() in {".zip", ".gz"} and "rustiq" in p.name.lower()]
+
+          root = Path("release-packages")
+          target = os.environ["TARGET"]
+          suffix = ".zip" if "windows" in target else ".tar.gz"
+          archives = list(root.glob(f"*-{target}{suffix}"))
           if len(archives) != 1:
-              raise SystemExit(f"MISSING_ARCHIVE: expected one RustiQ archive in dist manifest, got {archives}")
-          archive = archives[0]
-          checksum = Path(str(archive) + ".sha256")
-          if not checksum.exists():
-              checksum = archive.parent / "sha256.sum"
-          if not checksum.exists():
-              raise SystemExit(f"CHECKSUM_FAILURE: no checksum sidecar or sha256.sum for {archive}")
-          import subprocess, sys
-          command = [sys.executable, "tools/release_smoke.py", str(archive), "--fixture", "tests/data/sto-3g.json", "--geometry", "samples/h2/molecule.xyz", "--reference-source", "crates/rustiq-core/src/hf/scf.rs", "--logs", "release-smoke-logs"]
-          command += ["--checksum", str(checksum)]
-          subprocess.run(command, check=True)
-          print(f"::notice title=Archive::{archive.name}")
-          PY
-
-      - name: Report target result
+              raise SystemExit(f"MISSING_ARCHIVE: expected one archive for {target}, got {archives}")
+          checksum = root / "sha256.sum"
+          if not checksum.is_file():
+              raise SystemExit("CHECKSUM_FAILURE: final release has no sha256.sum")
+          subprocess.run([
+              sys.executable, "tools/release_smoke.py", str(archives[0]),
+              "--checksum", str(checksum),
+              "--fixture", "tests/data/sto-3g.json",
+              "--geometry", "samples/h2/molecule.xyz",
+              "--reference-source", "crates/rustiq-core/src/hf/scf.rs",
+              "--logs", "release-smoke-logs",
+          ], check=True)
+          PYTHON
+
+      - name: Report final package result
         if: always()
         shell: bash
         env:
           TARGET: ${{ matrix.target }}
-          INSTALL_UNIX: ${{ steps.install_unix.outcome }}
-          INSTALL_WINDOWS_X64: ${{ steps.install_windows_x64.outcome }}
-          INSTALL_WINDOWS_ARM64: ${{ steps.install_windows_arm64.outcome }}
-          DIST_VERSION_RESULT: ${{ steps.verify_dist.outcome }}
-          BUILD_RESULT: ${{ steps.build.outcome }}
-          VALIDATION_RESULT: ${{ steps.validate.outcome }}
+          RESULT: ${{ job.status }}
         run: |
-          case "$TARGET" in
-            *windows*) archive="rustiq-chem-$TARGET.zip" ;;
-            *) archive="rustiq-chem-$TARGET.tar.gz" ;;
-          esac
-          stage=""
-          if [[ "$VALIDATION_RESULT" == success ]]; then
-            checksum=verified; startup=passed; manual=passed; h2="RHF regression check passed"; status=PASS
-          else
-            checksum="not confirmed"; startup="not confirmed"; manual="not confirmed"; h2="not confirmed"; status=FAIL
-            if [[ "$INSTALL_UNIX" == failure || "$INSTALL_WINDOWS_X64" == failure || "$INSTALL_WINDOWS_ARM64" == failure ]]; then
-              stage="dist installation failure"; archive="not produced"
-            elif [[ "$DIST_VERSION_RESULT" == failure ]]; then
-              stage="dist version verification failure"; archive="not produced"
-            elif [[ "$BUILD_RESULT" == failure ]]; then
-              stage="archive build failure"; archive="not produced"
-            elif [[ "$BUILD_RESULT" == skipped ]]; then
-              stage="setup or prerequisite failure"; archive="not produced"
-            elif grep -q 'MISSING_ARCHIVE' validation.log 2>/dev/null; then stage="missing archive"
-            elif grep -q 'CHECKSUM_FAILURE' validation.log 2>/dev/null; then stage="checksum failure"
-            elif grep -q 'EXTRACTION_FAILURE' validation.log 2>/dev/null; then stage="extraction failure"
-            elif grep -q 'EXECUTABLE_STARTUP_FAILURE' validation.log 2>/dev/null; then stage="executable startup failure"
-            elif grep -q 'DOCUMENTATION_FAILURE' validation.log 2>/dev/null; then stage="offline manual failure"
-            elif grep -q 'SCIENTIFIC_CALCULATION_FAILURE' validation.log 2>/dev/null; then stage="scientific calculation failure"
-            elif grep -q 'JSON_VALIDATION_FAILURE' validation.log 2>/dev/null; then stage="JSON validation failure"
-            else stage="validation failure (inspect validation.log)"
-            fi
-          fi
-          {
-            printf '## Release rehearsal: %s\n\n' "$TARGET"
-            echo '| Target | Archive | Checksum | Executable startup | Offline manual | H2 calculation | Final status |'
-            echo '|---|---|---|---|---|---|---|'
-            printf '| `%s` | `%s` | %s | %s | %s | %s | **%s** |\n' "$TARGET" "$archive" "$checksum" "$startup" "$manual" "$h2" "$status"
-            if [[ "$status" == FAIL ]]; then printf '\nFailed stage: %s\n' "$stage"; fi
-            echo
-            echo "Built and tested on a GitHub-hosted native runner. This is not a pristine OS image."
-          } >> "$GITHUB_STEP_SUMMARY"
-          [[ "$VALIDATION_RESULT" == success ]]
+          printf 'Final release package smoke test: `%s` — **%s**\n' "$TARGET" "$RESULT" >> "$GITHUB_STEP_SUMMARY"
 
-      - name: Upload archive, manifest, and diagnostic logs
+      - name: Upload smoke diagnostics
         if: always()
         uses: actions/upload-artifact@v7.0.2
         with:
           name: release-smoke-${{ matrix.target }}
           path: |
-            target/distrib/**
-            dist-manifest.json
-            dist-build.log
             validation.log
             release-smoke-logs/**
           if-no-files-found: warn
diff --git a/.github/workflows/release.yml b/.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

diff --git a/.github/workflows/scientific-report.yml b/.github/workflows/scientific-report.yml
@@ -67,12 +67,12 @@ jobs:
       - name: Run selected ERI Criterion benchmarks
         id: eri
         continue-on-error: true
-        run: cargo bench --features bench-support --bench eri_timings
+        run: cargo bench --features bench --bench eri_timings
 
       - name: Run selected MP2 Criterion benchmarks
         id: mp2
         continue-on-error: true
-        run: cargo bench --features bench-support --bench mp2_timings
+        run: cargo bench --features bench --bench mp2_timings
 
       - name: Generate performance report
         id: performance

diff --git a/CHANGELOG.md b/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
diff --git a/CITATION.cff b/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.1
+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.
diff --git a/Cargo.lock b/Cargo.lock